BTM00001
  CDK     09212211122D

 33 36  0  0  1  0  0  0  0  0999 V2000
    1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982    3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    3.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    5.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4968    3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7957    3.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4975    1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1986    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9164   -2.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2190   -3.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2242   -5.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5278   -5.9729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9268   -5.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9369   -7.4954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042   -5.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082   -5.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5153   -2.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8171   -3.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5099   -1.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  1  6  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  8 15  1  0  0  0  0 
  4 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
  3 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 22 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H20O12/c22-8-4-13-15(11(25)6-12(31-13)7-1-2-9(23)10(24)3-7)14(5-8)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-5,12,16-19,21-24,26-28H,6H2,(H,29,30)/t12-,16?,17?,18?,19?,21?/m0/s1

> <InChIKey>
DHUPROLLYIXLBN-UVEPFSSFSA-N

> <SMILES>
O=C1C2=C(O[C@@H](C1)C3=CC(O)=C(O)C=C3)C=C(O)C=C2OC4OC(C(O)C(O)C4O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H20O12

> <Major_Isotope_Mass>
464.09547607999997

> <ALogP>
0.737699999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00001

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(+)-Eriodictyol

> <Precursor_SMILES>
OC1=CC(O)=C2C(=O)C[C@H](OC2=C1)C1=CC(O)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1

> <Precursor_InChIKey>
SBHXYTNGIZCORC-ZDUSSCGKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
288.0633

$$$$
BTM00002
  CDK     09212211122D

 33 36  0  0  1  0  0  0  0  0999 V2000
    1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982    3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    3.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    5.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4968    3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7957    3.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4975    1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1986    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5154    1.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8181    0.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8234   -0.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1272   -1.4719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5262   -1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5366   -2.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2035   -0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076   -1.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1143    1.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4161    0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1086    3.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  1  6  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  8 15  1  0  0  0  0 
  4 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
  3 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 22 18  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H20O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-5,13,16-19,21-24,26-28H,6H2,(H,29,30)/t13-,16?,17?,18?,19?,21?/m0/s1

> <InChIKey>
YSORAXGDTRAEMV-NAWGKQCDSA-N

> <SMILES>
O=C1C2=C(O[C@@H](C1)C3=CC(O)=C(O)C=C3)C=C(OC4OC(C(O)C(O)C4O)C(O)=O)C=C2O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H20O12

> <Major_Isotope_Mass>
464.09547607999997

> <ALogP>
0.737699999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00002

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(+)-Eriodictyol

> <Precursor_SMILES>
OC1=CC(O)=C2C(=O)C[C@H](OC2=C1)C1=CC(O)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1

> <Precursor_InChIKey>
SBHXYTNGIZCORC-ZDUSSCGKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
288.0633

$$$$
BTM00003
  CDK     09212211122D

 33 36  0  0  1  0  0  0  0  0999 V2000
    1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982    3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    3.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    5.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4968    3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7957    3.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4975    1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1986    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0948    3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1003    1.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3974    0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6902    1.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9847    0.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7033    2.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0073    3.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3877    3.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3935    5.2418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3922   -0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6886   -1.5267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0906   -1.5177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  1  6  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  8 15  1  0  0  0  0 
  4 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
  3 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 22 13  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H20O12/c22-8-4-10(24)15-11(25)6-13(31-14(15)5-8)7-1-2-12(9(23)3-7)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-5,13,16-19,21-24,26-28H,6H2,(H,29,30)/t13-,16?,17?,18?,19?,21?/m0/s1

> <InChIKey>
XJPJEQMEMSRFMK-NAWGKQCDSA-N

> <SMILES>
O=C1C2=C(O[C@@H](C1)C3=CC(O)=C(OC4OC(C(O)C(O)C4O)C(O)=O)C=C3)C=C(O)C=C2O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H20O12

> <Major_Isotope_Mass>
464.09547607999997

> <ALogP>
0.737699999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00003

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(+)-Eriodictyol

> <Precursor_SMILES>
OC1=CC(O)=C2C(=O)C[C@H](OC2=C1)C1=CC(O)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1

> <Precursor_InChIKey>
SBHXYTNGIZCORC-ZDUSSCGKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
288.0633

$$$$
BTM00004
  CDK     09212211122D

 33 36  0  0  1  0  0  0  0  0999 V2000
    1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982    3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    3.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    5.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4968    3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7957    3.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4975    1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1986    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962    6.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8136    5.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1161    5.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213    7.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4249    8.2242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8239    8.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8341    9.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5013    7.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2053    8.2465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4125    5.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7142    5.9828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4070    3.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  1  6  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  8 15  1  0  0  0  0 
  4 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
  3 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 22 11  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H20O12/c22-8-4-10(24)15-11(25)6-12(31-14(15)5-8)7-1-2-9(23)13(3-7)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-5,12,16-19,21-24,26-28H,6H2,(H,29,30)/t12-,16?,17?,18?,19?,21?/m0/s1

> <InChIKey>
SOMGNYPJXOLZKF-UVEPFSSFSA-N

> <SMILES>
O=C1C2=C(O[C@@H](C1)C3=CC(OC4OC(C(O)C(O)C4O)C(O)=O)=C(O)C=C3)C=C(O)C=C2O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H20O12

> <Major_Isotope_Mass>
464.09547607999997

> <ALogP>
0.737699999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00004

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(+)-Eriodictyol

> <Precursor_SMILES>
OC1=CC(O)=C2C(=O)C[C@H](OC2=C1)C1=CC(O)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1

> <Precursor_InChIKey>
SBHXYTNGIZCORC-ZDUSSCGKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
288.0633

$$$$
BTM00004
  CDK     09212211122D

 33 36  0  0  1  0  0  0  0  0999 V2000
    1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982    3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    3.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    5.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4968    3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7957    3.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4975    1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1986    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962    6.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8136    5.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1161    5.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213    7.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4249    8.2242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8239    8.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8341    9.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5013    7.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2053    8.2465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4125    5.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7142    5.9828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4070    3.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  1  6  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  8 15  1  0  0  0  0 
  4 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
  3 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 22 11  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H20O12/c22-8-4-10(24)15-11(25)6-12(31-14(15)5-8)7-1-2-9(23)13(3-7)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-5,12,16-19,21-24,26-28H,6H2,(H,29,30)/t12-,16?,17?,18?,19?,21?/m0/s1

> <InChIKey>
SOMGNYPJXOLZKF-UVEPFSSFSA-N

> <SMILES>
O=C1C2=C(O[C@@H](C1)C3=CC(OC4OC(C(O)C(O)C4O)C(O)=O)=C(O)C=C3)C=C(O)C=C2O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H20O12

> <Major_Isotope_Mass>
464.09547607999997

> <ALogP>
0.737699999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00004

> <Reaction>
3-OH-Glucuronidation of a phenolic compound

> <Reaction_ID>
BTMR1231

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(+)-Eriodictyol

> <Precursor_SMILES>
OC1=CC(O)=C2C(=O)C[C@H](OC2=C1)C1=CC(O)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1

> <Precursor_InChIKey>
SBHXYTNGIZCORC-ZDUSSCGKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
288.0633

$$$$
BTM00005
  CDK     09212211122D

 25 27  0  0  1  0  0  0  0  0999 V2000
    1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982    3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    3.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    5.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4968    3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7957    3.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4975    1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1986    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962    7.5012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962    6.0012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0092    4.5917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9734    6.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  1  6  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  8 15  1  0  0  0  0 
  4 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
  3 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  2  0  0  0  0 
 23 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H12O9S/c16-8-4-10(18)15-11(19)6-12(23-14(15)5-8)7-1-2-9(17)13(3-7)24-25(20,21)22/h1-5,12,16-18H,6H2,(H,20,21,22)/t12-/m0/s1

> <InChIKey>
KNRQIHKYJVNZKE-LBPRGKRZSA-N

> <SMILES>
O=C1C2=C(O[C@@H](C1)C3=CC(OS(O)(=O)=O)=C(O)C=C3)C=C(O)C=C2O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H12O9S

> <Major_Isotope_Mass>
368.02020296399996

> <ALogP>
2.1470999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00005

> <Reaction>
3-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0196

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
(+)-Eriodictyol

> <Precursor_SMILES>
OC1=CC(O)=C2C(=O)C[C@H](OC2=C1)C1=CC(O)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1

> <Precursor_InChIKey>
SBHXYTNGIZCORC-ZDUSSCGKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
288.0633

$$$$
BTM00006
  CDK     09212211122D

 22 24  0  0  1  0  0  0  0  0999 V2000
    1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982    3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    3.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    5.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4968    3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7957    3.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4975    1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1986    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962    6.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  1  6  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  8 15  1  0  0  0  0 
  4 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
  3 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 11 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3/t13-/m0/s1

> <InChIKey>
FTODBIPDTXRIGS-ZDUSSCGKSA-N

> <SMILES>
O=C1C2=C(O[C@@H](C1)C3=CC(OC)=C(O)C=C3)C=C(O)C=C2O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H14O6

> <Major_Isotope_Mass>
302.079038168

> <ALogP>
2.7908999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00006

> <Reaction>
Catechol O-methylation

> <Reaction_ID>
BTMR0212

> <Enzyme(s)>
EC 2.1.1.6

> <Biosystem>
HUMAN

> <Precursor_ID>
(+)-Eriodictyol

> <Precursor_SMILES>
OC1=CC(O)=C2C(=O)C[C@H](OC2=C1)C1=CC(O)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1

> <Precursor_InChIKey>
SBHXYTNGIZCORC-ZDUSSCGKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
288.0633

$$$$
BTM00007
  CDK     09212211122D

 18 18  0  0  1  0  0  0  0  0999 V2000
   -3.8977   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.4755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9081    0.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    1.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    2.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    0.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    4.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    4.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    6.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    4.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12  6  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H14O9/c10-1-3(11)2-17-9-6(14)4(12)5(13)7(18-9)8(15)16/h1,3-7,9,11-14H,2H2,(H,15,16)/t3-,4?,5?,6?,7?,9?/m1/s1

> <InChIKey>
WFEMPUCUIQYJOZ-DQYPJJBZSA-N

> <SMILES>
O=C[C@@H](O)COC1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H14O9

> <Major_Isotope_Mass>
266.063782028

> <ALogP>
-2.9031999999999987

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00007

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(+/-)-Glyceraldehyde

> <Precursor_SMILES>
OCC(O)C=O

> <Precursor_InChI>
InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m1/s1

> <Precursor_InChIKey>
MNQZXJOMYWMBOU-GSVOUGTGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
90.03169

$$$$
BTM00008
  CDK     09212211122D

 18 18  0  0  1  0  0  0  0  0999 V2000
   -4.2235    0.4648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9270    1.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9322    2.7192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6358    3.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2338    3.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5303    2.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2745   -1.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9756   -1.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235   -1.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9759    0.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237    1.2100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3341    2.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9562    3.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571    4.9732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2744    2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5759    3.4557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2662    1.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632    0.4507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12  4  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H14O9/c10-1-3(2-11)17-9-6(14)4(12)5(13)7(18-9)8(15)16/h1,3-7,9,11-14H,2H2,(H,15,16)/t3-,4?,5?,6?,7?,9?/m1/s1

> <InChIKey>
FTNWWDWOFDHARP-DQYPJJBZSA-N

> <SMILES>
O=C[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H14O9

> <Major_Isotope_Mass>
266.063782028

> <ALogP>
-2.9031999999999987

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00008

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(+/-)-Glyceraldehyde

> <Precursor_SMILES>
OCC(O)C=O

> <Precursor_InChI>
InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m1/s1

> <Precursor_InChIKey>
MNQZXJOMYWMBOU-GSVOUGTGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
90.03169

$$$$
BTM00009
  CDK     09212211122D

 10  9  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4594   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  2  0  0  0  0 
  8  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C3H6O6S/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H,6,7,8)/t3-/m1/s1

> <InChIKey>
LXDOFBDOXYQQHK-GSVOUGTGSA-N

> <SMILES>
O=C[C@@H](O)COS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C3H6O6S

> <Major_Isotope_Mass>
169.988508912

> <ALogP>
-1.3073000000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00009

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
(+/-)-Glyceraldehyde

> <Precursor_SMILES>
OCC(O)C=O

> <Precursor_InChI>
InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m1/s1

> <Precursor_InChIKey>
MNQZXJOMYWMBOU-GSVOUGTGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
90.03169

$$$$
BTM00010
  CDK     09212211122D

 10  9  0  0  1  0  0  0  0  0999 V2000
    6.4952    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    0.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632    0.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  2  0  0  0  0 
  8  4  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C3H6O6S/c4-1-3(2-5)9-10(6,7)8/h1,3,5H,2H2,(H,6,7,8)/t3-/m1/s1

> <InChIKey>
FYMNBUMLGHYTHW-GSVOUGTGSA-N

> <SMILES>
O=C[C@@H](OS(O)(=O)=O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C3H6O6S

> <Major_Isotope_Mass>
169.988508912

> <ALogP>
-1.3073000000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00010

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
(+/-)-Glyceraldehyde

> <Precursor_SMILES>
OCC(O)C=O

> <Precursor_InChI>
InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m1/s1

> <Precursor_InChIKey>
MNQZXJOMYWMBOU-GSVOUGTGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
90.03169

$$$$
BTM00011
  CDK     09212211122D

 20 20  0  0  1  0  0  0  0  0999 V2000
    0.0184    3.2604    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0187    1.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802    1.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800   -0.4898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0192   -1.2396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5789   -1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8781   -0.4902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5787   -2.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6174    7.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6174    6.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174    5.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184    6.2608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174    4.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6174    3.2606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174    4.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174    5.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2163    6.2608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2163    3.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5154    4.0102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2160    1.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 15 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
 13  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H17NO8S/c11-3(8(15)16)1-2-20-10-6(14)4(12)5(13)7(19-10)9(17)18/h3-7,10,12-14H,1-2,11H2,(H,15,16)(H,17,18)/t3-,4?,5?,6?,7?,10?/m0/s1

> <InChIKey>
VMYARRMIZPHPLO-JWZGEMOWSA-N

> <SMILES>
S(CC[C@H](N)C(=O)O)C1C(C(O)C(C(O1)C(O)=O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H17NO8S

> <Major_Isotope_Mass>
311.067487504

> <ALogP>
-2.7835

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00011

> <Reaction>
Thiol glucuronidation

> <Reaction_ID>
BTMR0179

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(+/-)-Homocysteine

> <Precursor_SMILES>
NC(CCS)C(O)=O

> <Precursor_InChI>
InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1

> <Precursor_InChIKey>
FFFHZYDWPBMWHY-VKHMYHEASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
135.0353

$$$$
BTM00012
  CDK     09212211122D

 28 27  0  0  1  0  0  0  0  0999 V2000
   12.9904    4.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    3.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8875    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    3.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
 11 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H24N4O8S2/c15-7(13(23)24)1-2-10(19)18-9(12(22)17-5-11(20)21)6-28-27-4-3-8(16)14(25)26/h7-9H,1-6,15-16H2,(H,17,22)(H,18,19)(H,20,21)(H,23,24)(H,25,26)/t7?,8-,9?/m0/s1

> <InChIKey>
DZTIBCUOQYEROY-MGURRDGZSA-N

> <SMILES>
S(CC[C@H](N)C(=O)O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H24N4O8S2

> <Major_Isotope_Mass>
440.10355572799995

> <ALogP>
-3.498699999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00012

> <Reaction>
GSH-conjugation of sulfhydryl

> <Reaction_ID>
BTMR0221

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
(+/-)-Homocysteine

> <Precursor_SMILES>
NC(CCS)C(O)=O

> <Precursor_InChI>
InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1

> <Precursor_InChIKey>
FFFHZYDWPBMWHY-VKHMYHEASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
135.0353

$$$$
BTM00013
  CDK     09212211122D

 12 11  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12N2O3S/c7-4(1-2-12)6(11)8-3-5(9)10/h4,12H,1-3,7H2,(H,8,11)(H,9,10)/t4-/m0/s1

> <InChIKey>
WKUCPJWWJVSUIV-BYPYZUCNSA-N

> <SMILES>
SCC[C@H](N)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12N2O3S

> <Major_Isotope_Mass>
192.056863244

> <ALogP>
-1.7488000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00013

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
(+/-)-Homocysteine

> <Precursor_SMILES>
NC(CCS)C(O)=O

> <Precursor_InChI>
InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1

> <Precursor_InChIKey>
FFFHZYDWPBMWHY-VKHMYHEASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
135.0353

$$$$
BTM00014
  CDK     09212211122D

 20 20  0  0  1  0  0  0  0  0999 V2000
    6.4906    5.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    6.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    7.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    5.5289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5909    6.2745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  8  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H17NO9/c11-3(8(15)16)1-2-19-10-6(14)4(12)5(13)7(20-10)9(17)18/h3-7,10,12-14H,1-2,11H2,(H,15,16)(H,17,18)/t3-,4?,5?,6?,7?,10?/m0/s1

> <InChIKey>
TUZWFBXEUULAPT-JWZGEMOWSA-N

> <SMILES>
O=C(O)[C@@H](N)CCOC1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H17NO9

> <Major_Isotope_Mass>
295.09033112400004

> <ALogP>
-3.5281999999999996

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00014

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(+/-)-Homoserine

> <Precursor_SMILES>
NC(CCO)C(O)=O

> <Precursor_InChI>
InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1

> <Precursor_InChIKey>
UKAUYVFTDYCKQA-VKHMYHEASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
119.0582

$$$$
BTM00015
  CDK     09212211122D

 12 11  0  0  1  0  0  0  0  0999 V2000
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 10  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C4H9NO6S/c5-3(4(6)7)1-2-11-12(8,9)10/h3H,1-2,5H2,(H,6,7)(H,8,9,10)/t3-/m0/s1

> <InChIKey>
CZQSJORJLPQDNL-VKHMYHEASA-N

> <SMILES>
O=C(O)[C@@H](N)CCOS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C4H9NO6S

> <Major_Isotope_Mass>
199.01505800799998

> <ALogP>
-1.9323

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00015

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
(+/-)-Homoserine

> <Precursor_SMILES>
NC(CCO)C(O)=O

> <Precursor_InChI>
InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1

> <Precursor_InChIKey>
UKAUYVFTDYCKQA-VKHMYHEASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
119.0582

$$$$
BTM00016
  CDK     09212211122D

 12 11  0  0  1  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12N2O4/c7-4(1-2-9)6(12)8-3-5(10)11/h4,9H,1-3,7H2,(H,8,12)(H,10,11)/t4-/m0/s1

> <InChIKey>
CCBYPYHACJWIQQ-BYPYZUCNSA-N

> <SMILES>
O=C([C@@H](N)CCO)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12N2O4

> <Major_Isotope_Mass>
176.079706864

> <ALogP>
-2.7201

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00016

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
(+/-)-Homoserine

> <Precursor_SMILES>
NC(CCO)C(O)=O

> <Precursor_InChI>
InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1

> <Precursor_InChIKey>
UKAUYVFTDYCKQA-VKHMYHEASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
119.0582

$$$$
BTM00017
  CDK     09212211122D

 34 36  0  0  1  0  0  0  0  0999 V2000
   -5.8522    5.1255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5506    4.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2524    5.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    4.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9498    2.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2430    2.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5434    2.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542    5.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6460    4.3896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9439    5.1417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9414    6.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393    7.3938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2441    4.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5419    5.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8423    4.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1405    5.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4421    4.4058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1333    6.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8330    7.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5398    6.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6485    2.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487    2.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8574    6.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5479    7.3936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5474    8.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8378    9.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8337   11.1394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1459    8.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4425    9.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1478    7.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4472    6.6212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2482    9.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2480   11.1442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9493    8.8940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  9  8  1  6  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 11 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 14 20  1  0  0  0  0 
  9 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 23  1  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H30O10/c25-11-15(7-13-3-1-5-17(27)9-13)16(12-26)8-14-4-2-6-18(10-14)33-24-21(30)19(28)20(29)22(34-24)23(31)32/h1-6,9-10,15-16,19-22,24-30H,7-8,11-12H2,(H,31,32)/t15-,16-,19?,20?,21?,22?,24?/m0/s1

> <InChIKey>
AHSOMLRDSRNEEA-NQOVUDHLSA-N

> <SMILES>
O(C1=CC(=CC=C1)C[C@H]([C@H](CO)CC2=CC(O)=CC=C2)CO)C3OC(C(O)C(O)C3O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H30O10

> <Major_Isotope_Mass>
478.18389716

> <ALogP>
0.3990000000000017

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00017

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(-)-Enterodiol

> <Precursor_SMILES>
OC[C@H](CC1=CC(O)=CC=C1)[C@H](CO)CC1=CC=CC(O)=C1

> <Precursor_InChI>
InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1

> <Precursor_InChIKey>
DWONJCNDULPHLV-HOTGVXAUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
302.1518

$$$$
BTM00017
  CDK     09212211122D

 34 36  0  0  1  0  0  0  0  0999 V2000
   -5.8522    5.1255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5506    4.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2524    5.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    4.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9498    2.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2430    2.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5434    2.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542    5.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6460    4.3896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9439    5.1417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9414    6.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393    7.3938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2441    4.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5419    5.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8423    4.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1405    5.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4421    4.4058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1333    6.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8330    7.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5398    6.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6485    2.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487    2.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8574    6.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5479    7.3936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5474    8.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8378    9.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8337   11.1394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1459    8.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4425    9.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1478    7.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4472    6.6212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2482    9.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2480   11.1442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9493    8.8940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  9  8  1  6  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 11 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 14 20  1  0  0  0  0 
  9 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 23  1  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H30O10/c25-11-15(7-13-3-1-5-17(27)9-13)16(12-26)8-14-4-2-6-18(10-14)33-24-21(30)19(28)20(29)22(34-24)23(31)32/h1-6,9-10,15-16,19-22,24-30H,7-8,11-12H2,(H,31,32)/t15-,16-,19?,20?,21?,22?,24?/m0/s1

> <InChIKey>
AHSOMLRDSRNEEA-NQOVUDHLSA-N

> <SMILES>
O(C1=CC(=CC=C1)C[C@H]([C@H](CO)CC2=CC(O)=CC=C2)CO)C3OC(C(O)C(O)C3O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H30O10

> <Major_Isotope_Mass>
478.18389716

> <ALogP>
0.3990000000000017

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00017

> <Reaction>
3-OH-Glucuronidation of a phenolic compound

> <Reaction_ID>
BTMR1231

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(-)-Enterodiol

> <Precursor_SMILES>
OC[C@H](CC1=CC(O)=CC=C1)[C@H](CO)CC1=CC=CC(O)=C1

> <Precursor_InChI>
InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1

> <Precursor_InChIKey>
DWONJCNDULPHLV-HOTGVXAUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
302.1518

$$$$
BTM00018
  CDK     09212211122D

 26 27  0  0  1  0  0  0  0  0999 V2000
   -3.6276   -1.9855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274   -2.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0278   -1.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712   -2.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2707   -4.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0238   -4.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228   -4.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8693   -2.7329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1684   -1.9831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1687   -0.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4678    0.2667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4674   -2.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7665   -1.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0656   -2.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3651   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6654   -2.7305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3606   -0.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0615    0.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7670   -0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8690   -4.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5699   -4.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2257   -1.9898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9254   -2.7376    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8877   -3.8883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9593   -3.8851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  9  8  1  6  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 11 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 14 20  1  0  0  0  0 
  9 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  2  0  0  0  0 
 24  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H22O7S/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(10-14)25-26(22,23)24/h1-6,9-10,15-16,19-21H,7-8,11-12H2,(H,22,23,24)/t15-,16-/m0/s1

> <InChIKey>
QFWYXPNNPTWNSP-HOTGVXAUSA-N

> <SMILES>
O(C1=CC(=CC=C1)C[C@H]([C@H](CO)CC2=CC(O)=CC=C2)CO)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H22O7S

> <Major_Isotope_Mass>
382.108624044

> <ALogP>
1.8083999999999985

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00018

> <Reaction>
3-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0196

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
(-)-Enterodiol

> <Precursor_SMILES>
OC[C@H](CC1=CC(O)=CC=C1)[C@H](CO)CC1=CC=CC(O)=C1

> <Precursor_InChI>
InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1

> <Precursor_InChIKey>
DWONJCNDULPHLV-HOTGVXAUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
302.1518

$$$$
BTM00019
  CDK     09212211122D

 26 27  0  0  1  0  0  0  0  0999 V2000
    2.4472   -8.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447   -6.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1447   -6.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1447   -4.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447   -3.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347   -4.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347   -6.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1542   -3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1540   -2.4326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1452   -1.6828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4441   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433   -1.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454   -0.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0432    0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3434   -0.1800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0386    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7396    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451    2.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4529   -1.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4526   -0.1824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7513    2.0678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7516    0.5678    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2287    0.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2648   -0.8416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  9  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 11 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 14 20  1  0  0  0  0 
  9 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  2  0  0  0  0 
 24 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H22O7S/c19-11-15(7-13-3-1-5-17(20)9-13)16(12-25-26(22,23)24)8-14-4-2-6-18(21)10-14/h1-6,9-10,15-16,19-21H,7-8,11-12H2,(H,22,23,24)/t15-,16-/m0/s1

> <InChIKey>
ROPXPJFAMCXBLZ-HOTGVXAUSA-N

> <SMILES>
OC1=CC(=CC=C1)C[C@H]([C@H](CO)CC2=CC(O)=CC=C2)COS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H22O7S

> <Major_Isotope_Mass>
382.108624044

> <ALogP>
2.1523999999999983

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00019

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
(-)-Enterodiol

> <Precursor_SMILES>
OC[C@H](CC1=CC(O)=CC=C1)[C@H](CO)CC1=CC=CC(O)=C1

> <Precursor_InChI>
InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1

> <Precursor_InChIKey>
DWONJCNDULPHLV-HOTGVXAUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
302.1518

$$$$
BTM00020
  CDK     09212211122D

 25 26  0  0  1  0  0  0  0  0999 V2000
    0.3203    1.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6168    2.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6118    3.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3101    4.5758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9086    4.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2104    3.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2153    2.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9185    1.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171    1.5946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5225    0.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8134    2.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    1.6040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4114    2.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9813    2.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9918    3.8389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913    4.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5817    3.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8787    4.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5898    2.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8913    1.5932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717    1.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2726    0.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2910    6.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5900    6.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9919    6.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14  1  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H21NO9/c1-16-5-8(18)6-2-3-7(17)9(4-6)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h2-4,8,10-13,15-21H,5H2,1H3,(H,22,23)/t8-,10?,11?,12?,13?,15?/m0/s1

> <InChIKey>
FDYGQDKKLUISNG-CNGARVLFSA-N

> <SMILES>
O(C1=C(O)C=CC(=C1)[C@@H](O)CNC)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H21NO9

> <Major_Isotope_Mass>
359.12163125200004

> <ALogP>
-1.2252000000000007

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00020

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(-)-Epinephrine

> <Precursor_SMILES>
CNC[C@H](O)C1=CC(O)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1

> <Precursor_InChIKey>
UCTWMZQNUQWSLP-VIFPVBQESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
183.0895

$$$$
BTM00021
  CDK     09212211122D

 25 26  0  0  1  0  0  0  0  0999 V2000
    1.3895    8.5808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6438    7.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3983    5.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8983    5.9871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528    4.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8472    4.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6017    5.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562    7.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1017    5.9664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8472    4.6648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8562    7.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3562    7.2577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1106    8.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527    4.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9027    3.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527    2.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427    2.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8892    0.7696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9027    3.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4027    3.3657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427    4.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8935    5.9892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025    0.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523   -0.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4025    0.7720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14  4  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H21NO9/c1-16-5-8(18)6-2-3-9(7(17)4-6)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h2-4,8,10-13,15-21H,5H2,1H3,(H,22,23)/t8-,10?,11?,12?,13?,15?/m0/s1

> <InChIKey>
BLTFFSZSAZRUSC-CNGARVLFSA-N

> <SMILES>
OC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=CC(=C1)[C@@H](O)CNC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H21NO9

> <Major_Isotope_Mass>
359.121631252

> <ALogP>
-1.2252000000000007

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00021

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(-)-Epinephrine

> <Precursor_SMILES>
CNC[C@H](O)C1=CC(O)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1

> <Precursor_InChIKey>
UCTWMZQNUQWSLP-VIFPVBQESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
183.0895

$$$$
BTM00020
  CDK     09212211122D

 25 26  0  0  1  0  0  0  0  0999 V2000
    0.3203    1.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6168    2.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6118    3.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3101    4.5758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9086    4.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2104    3.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2153    2.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9185    1.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171    1.5946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5225    0.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8134    2.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    1.6040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4114    2.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9813    2.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9918    3.8389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913    4.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5817    3.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8787    4.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5898    2.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8913    1.5932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717    1.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2726    0.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2910    6.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5900    6.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9919    6.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14  1  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H21NO9/c1-16-5-8(18)6-2-3-7(17)9(4-6)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h2-4,8,10-13,15-21H,5H2,1H3,(H,22,23)/t8-,10?,11?,12?,13?,15?/m0/s1

> <InChIKey>
FDYGQDKKLUISNG-CNGARVLFSA-N

> <SMILES>
O(C1=C(O)C=CC(=C1)[C@@H](O)CNC)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H21NO9

> <Major_Isotope_Mass>
359.12163125200004

> <ALogP>
-1.2252000000000007

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00020

> <Reaction>
3-OH-Glucuronidation of a phenolic compound

> <Reaction_ID>
BTMR1231

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(-)-Epinephrine

> <Precursor_SMILES>
CNC[C@H](O)C1=CC(O)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1

> <Precursor_InChIKey>
UCTWMZQNUQWSLP-VIFPVBQESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
183.0895

$$$$
BTM00022
  CDK     09212211122D

 17 17  0  0  1  0  0  0  0  0999 V2000
   -2.6027    0.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035    1.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030    2.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6021    3.4255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0035    3.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955    2.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950    1.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045    0.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5941    0.4255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5941   -1.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8931    1.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1922    0.4255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4912    1.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2007    0.4253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9016    1.1750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9372    2.3240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8656    2.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H13NO6S/c1-10-5-8(12)6-2-3-7(11)9(4-6)16-17(13,14)15/h2-4,8,10-12H,5H2,1H3,(H,13,14,15)/t8-/m0/s1

> <InChIKey>
UVOUYHHCKBJLOS-QMMMGPOBSA-N

> <SMILES>
O(C1=C(O)C=CC(=C1)[C@@H](O)CNC)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H13NO6S

> <Major_Isotope_Mass>
263.046358136

> <ALogP>
0.18419999999999864

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00022

> <Reaction>
3-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0196

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
(-)-Epinephrine

> <Precursor_SMILES>
CNC[C@H](O)C1=CC(O)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1

> <Precursor_InChIKey>
UCTWMZQNUQWSLP-VIFPVBQESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
183.0895

$$$$
BTM00023
  CDK     09212211122D

 14 14  0  0  1  0  0  0  0  0999 V2000
   -4.1870    0.9196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878    1.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8874    3.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1864    3.9202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5878    3.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2888    3.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2893    1.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5888    0.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0098    0.9202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0098   -0.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3088    1.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078    0.9202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9069    1.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4859    1.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  1 14  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H15NO3/c1-11-6-9(13)7-3-4-8(12)10(5-7)14-2/h3-5,9,11-13H,6H2,1-2H3/t9-/m0/s1

> <InChIKey>
JWJCTZKFYGDABJ-VIFPVBQESA-N

> <SMILES>
O(C1=C(O)C=CC(=C1)[C@@H](O)CNC)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H15NO3

> <Major_Isotope_Mass>
197.10519333999997

> <ALogP>
0.8279999999999985

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00023

> <Reaction>
Catechol O-methylation

> <Reaction_ID>
BTMR0212

> <Enzyme(s)>
EC 2.1.1.6

> <Biosystem>
HUMAN

> <Precursor_ID>
(-)-Epinephrine

> <Precursor_SMILES>
CNC[C@H](O)C1=CC(O)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1

> <Precursor_InChIKey>
UCTWMZQNUQWSLP-VIFPVBQESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
183.0895

$$$$
BTM00024
  CDK     09212211122D

 14 14  0  0  1  0  0  0  0  0999 V2000
    3.2832    2.2328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840    1.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9835   -0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2826   -0.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6840   -0.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6150   -0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6145    1.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6850    2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9136    2.2321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9136    3.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2126    1.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5117    2.2321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8107    1.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5816   -0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  4 14  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H15NO3/c1-11-6-9(13)7-3-4-10(14-2)8(12)5-7/h3-5,9,11-13H,6H2,1-2H3/t9-/m0/s1

> <InChIKey>
CZGUNVJNJNWOCT-VIFPVBQESA-N

> <SMILES>
OC1=C(OC)C=CC(=C1)[C@@H](O)CNC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H15NO3

> <Major_Isotope_Mass>
197.10519333999997

> <ALogP>
0.8279999999999985

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00024

> <Reaction>
Catechol O-methylation

> <Reaction_ID>
BTMR0213

> <Enzyme(s)>
EC 2.1.1.6

> <Biosystem>
HUMAN

> <Precursor_ID>
(-)-Epinephrine

> <Precursor_SMILES>
CNC[C@H](O)C1=CC(O)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1

> <Precursor_InChIKey>
UCTWMZQNUQWSLP-VIFPVBQESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
183.0895

$$$$
BTM00025
  CDK     09212211122D

 27 28  0  0  1  0  0  0  0  0999 V2000
   -6.0436    2.2551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0488    3.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3504    4.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7523    4.5096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7921    5.6620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4507    3.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1543    4.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1599    6.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8635    6.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8684    8.2739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4386    6.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7351    6.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443    4.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8522    3.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7205    5.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    6.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472    4.5184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3467    3.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6371    4.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9341    3.7590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6452    6.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9468    6.7640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3271    6.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3280    8.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3464    2.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454    1.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0473    1.5177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  7 14  1  0  0  0  0 
  4 15  1  6  0  0  0 
 16 12  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H21NO10/c1-16(17,15(24)25)5-6-2-3-8(7(18)4-6)26-14-11(21)9(19)10(20)12(27-14)13(22)23/h2-4,9-12,14,18-21H,5,17H2,1H3,(H,22,23)(H,24,25)/t9?,10?,11?,12?,14?,16-/m0/s1

> <InChIKey>
GHJLFNSGTPSYHA-QIKVZYMSSA-N

> <SMILES>
O=C(O)[C@@](N)(CC1=CC(O)=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H21NO10

> <Major_Isotope_Mass>
387.116545872

> <ALogP>
-0.9219000000000014

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00025

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(-)-Methyldopa

> <Precursor_SMILES>
C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1

> <Precursor_InChIKey>
CJCSPKMFHVPWAR-JTQLQIEISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
211.0844

$$$$
BTM00026
  CDK     09212211122D

 27 28  0  0  1  0  0  0  0  0999 V2000
   -3.9081   -0.4847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6063   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7919   -1.8830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3154    1.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191    1.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0250    3.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713    4.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2661    5.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5735    3.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698    4.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    1.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831    1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1662   -0.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626    6.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8826    5.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1826    6.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1826    7.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4836    8.5258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8826    8.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8875   10.0393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626    7.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640    8.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4815    5.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7806    6.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4812    4.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  7 14  1  0  0  0  0 
  4 15  1  1  0  0  0 
 16 10  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H21NO10/c1-16(17,15(24)25)5-6-2-3-7(18)8(4-6)26-14-11(21)9(19)10(20)12(27-14)13(22)23/h2-4,9-12,14,18-21H,5,17H2,1H3,(H,22,23)(H,24,25)/t9?,10?,11?,12?,14?,16-/m0/s1

> <InChIKey>
DQKFJLCXHMBDQS-QIKVZYMSSA-N

> <SMILES>
O=C(O)[C@@](N)(CC1=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=C(O)C=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H21NO10

> <Major_Isotope_Mass>
387.116545872

> <ALogP>
-0.9219000000000014

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00026

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(-)-Methyldopa

> <Precursor_SMILES>
C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1

> <Precursor_InChIKey>
CJCSPKMFHVPWAR-JTQLQIEISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
211.0844

$$$$
BTM00026
  CDK     09212211122D

 27 28  0  0  1  0  0  0  0  0999 V2000
   -3.9081   -0.4847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6063   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7919   -1.8830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3154    1.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191    1.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0250    3.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713    4.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2661    5.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5735    3.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698    4.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    1.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831    1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1662   -0.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626    6.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8826    5.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1826    6.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1826    7.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4836    8.5258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8826    8.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8875   10.0393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626    7.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640    8.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4815    5.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7806    6.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4812    4.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  7 14  1  0  0  0  0 
  4 15  1  1  0  0  0 
 16 10  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H21NO10/c1-16(17,15(24)25)5-6-2-3-7(18)8(4-6)26-14-11(21)9(19)10(20)12(27-14)13(22)23/h2-4,9-12,14,18-21H,5,17H2,1H3,(H,22,23)(H,24,25)/t9?,10?,11?,12?,14?,16-/m0/s1

> <InChIKey>
DQKFJLCXHMBDQS-QIKVZYMSSA-N

> <SMILES>
O=C(O)[C@@](N)(CC1=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=C(O)C=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H21NO10

> <Major_Isotope_Mass>
387.116545872

> <ALogP>
-0.9219000000000014

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00026

> <Reaction>
3-OH-Glucuronidation of a phenolic compound

> <Reaction_ID>
BTMR1231

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(-)-Methyldopa

> <Precursor_SMILES>
C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1

> <Precursor_InChIKey>
CJCSPKMFHVPWAR-JTQLQIEISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
211.0844

$$$$
BTM00027
  CDK     09212211122D

 19 19  0  0  1  0  0  0  0  0999 V2000
   -2.8173    5.1923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5673    3.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0673    3.8933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8173    2.5943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2268    2.0812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    2.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5673    1.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9335    1.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6835   -0.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1835   -0.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9327   -1.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6827   -2.6019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681   -1.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181   -0.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5568    1.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333   -1.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9333   -1.3027    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5237   -1.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1936   -2.7800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  7 14  1  0  0  0  0 
  4 15  1  1  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  2  0  0  0  0 
 17 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H13NO7S/c1-10(11,9(13)14)5-6-2-3-7(12)8(4-6)18-19(15,16)17/h2-4,12H,5,11H2,1H3,(H,13,14)(H,15,16,17)/t10-/m0/s1

> <InChIKey>
SDUXLAZRTNQALM-JTQLQIEISA-N

> <SMILES>
O=C(O)[C@@](N)(CC1=CC(OS(O)(=O)=O)=C(O)C=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H13NO7S

> <Major_Isotope_Mass>
291.041272756

> <ALogP>
0.4874999999999992

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00027

> <Reaction>
3-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0196

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
(-)-Methyldopa

> <Precursor_SMILES>
C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1

> <Precursor_InChIKey>
CJCSPKMFHVPWAR-JTQLQIEISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
211.0844

$$$$
BTM00028
  CDK     09212211122D

 16 16  0  0  1  0  0  0  0  0999 V2000
   -4.2315    3.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2315    2.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5306    1.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9325    1.7467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8967    0.5977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6335    2.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3344    1.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651    2.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641    1.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5633    2.4974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2637    0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5627   -0.5033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9641   -0.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349    0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9683    0.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622    1.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  7 14  1  0  0  0  0 
  4 15  1  1  0  0  0 
 10 16  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H15NO4/c1-11(12,10(14)15)6-7-3-4-8(13)9(5-7)16-2/h3-5,13H,6,12H2,1-2H3,(H,14,15)/t11-/m0/s1

> <InChIKey>
BQHWFYPBSKGBMV-NSHDSACASA-N

> <SMILES>
O=C(O)[C@@](N)(CC1=CC(OC)=C(O)C=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H15NO4

> <Major_Isotope_Mass>
225.10010795999997

> <ALogP>
1.1312999999999978

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00028

> <Reaction>
Catechol O-methylation

> <Reaction_ID>
BTMR0212

> <Enzyme(s)>
EC 2.1.1.6

> <Biosystem>
HUMAN

> <Precursor_ID>
(-)-Methyldopa

> <Precursor_SMILES>
C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1

> <Precursor_InChIKey>
CJCSPKMFHVPWAR-JTQLQIEISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
211.0844

$$$$
BTM00029
  CDK     09212211122D

 16 16  0  0  1  0  0  0  0  0999 V2000
   -4.5562    3.8093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5562    2.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8552    1.5593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2572    1.5593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2214    0.4102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9581    2.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6591    1.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6404    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9395    1.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2386    2.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9390    0.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380   -0.6907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6395   -0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596    0.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2930    0.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5371    0.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  7 14  1  0  0  0  0 
  4 15  1  1  0  0  0 
 12 16  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H15NO4/c1-11(12,10(14)15)6-7-3-4-9(16-2)8(13)5-7/h3-5,13H,6,12H2,1-2H3,(H,14,15)/t11-/m0/s1

> <InChIKey>
JAUGARVILMTSKZ-NSHDSACASA-N

> <SMILES>
O=C(O)[C@@](N)(CC1=CC(O)=C(OC)C=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H15NO4

> <Major_Isotope_Mass>
225.10010796

> <ALogP>
1.1312999999999978

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00029

> <Reaction>
Catechol O-methylation

> <Reaction_ID>
BTMR0213

> <Enzyme(s)>
EC 2.1.1.6

> <Biosystem>
HUMAN

> <Precursor_ID>
(-)-Methyldopa

> <Precursor_SMILES>
C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1

> <Precursor_InChIKey>
CJCSPKMFHVPWAR-JTQLQIEISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
211.0844

$$$$
BTM00030
  CDK     09212211122D

 19 19  0  0  1  0  0  0  0  0999 V2000
    0.0354    1.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354    2.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636    3.3579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2995    4.5069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5627    2.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8617    3.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1612    2.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4603    3.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7594    2.6072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4598    4.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7588    5.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1603    5.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8612    4.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2278    4.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2315    2.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325    3.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325    4.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6335    2.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344    3.3579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  6 13  1  0  0  0  0 
  3 14  1  1  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H16N2O5/c1-12(13,11(19)14-6-10(17)18)5-7-2-3-8(15)9(16)4-7/h2-4,15-16H,5-6,13H2,1H3,(H,14,19)(H,17,18)/t12-/m0/s1

> <InChIKey>
IZDXJLHOSKZGGK-LBPRGKRZSA-N

> <SMILES>
O=C([C@@](N)(CC1=CC(O)=C(O)C=C1)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H16N2O5

> <Major_Isotope_Mass>
268.105921612

> <ALogP>
0.04369999999999907

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00030

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
(-)-Methyldopa

> <Precursor_SMILES>
C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1

> <Precursor_InChIKey>
CJCSPKMFHVPWAR-JTQLQIEISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
211.0844

$$$$
BTM00031
  CDK     09212211122D

 23 23  0  0  1  0  0  0  0  0999 V2000
    4.8471    6.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5506    5.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594    3.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646    1.9502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9681    1.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5662    1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    1.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1642    1.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4607    1.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7623    1.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422    6.4605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433    5.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3441    6.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435    4.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    3.4594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335    1.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239    1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248   -0.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9421    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2436    1.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339    3.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309    4.2188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  6  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H24O8/c1-2-3-4-6-9(7-5-8-16)22-15-12(19)10(17)11(18)13(23-15)14(20)21/h5,7-13,15,17-19H,2-4,6H2,1H3,(H,20,21)/b7-5+/t9-,10?,11?,12?,13?,15?/m0/s1

> <InChIKey>
WFJJXDNDINIEMS-WNKGSWKASA-N

> <SMILES>
O=C/C=C/[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)CCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H24O8

> <Major_Isotope_Mass>
332.147117728

> <ALogP>
-3.0873999999999984

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00031

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(2E)-4-Hydroxy-2-nonenal

> <Precursor_SMILES>
CCCCCC(O)\C=C\C=O

> <Precursor_InChI>
InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+/t9-/m0/s1

> <Precursor_InChIKey>
JVJFIQYAHPMBBX-IWGCBNPKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
156.1150

$$$$
BTM00032
  CDK     09212211122D

 15 14  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    2.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    2.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3841    0.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H16O5S/c1-2-3-4-6-9(7-5-8-10)14-15(11,12)13/h5,7-9H,2-4,6H2,1H3,(H,11,12,13)/b7-5+/t9-/m0/s1

> <InChIKey>
OUMNNAVWOZJQHQ-IWGCBNPKSA-N

> <SMILES>
O=C/C=C/[C@@H](OS(O)(=O)=O)CCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H16O5S

> <Major_Isotope_Mass>
236.071844612

> <ALogP>
-1.4914999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00032

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
(2E)-4-Hydroxy-2-nonenal

> <Precursor_SMILES>
CCCCCC(O)\C=C\C=O

> <Precursor_InChI>
InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+/t9-/m0/s1

> <Precursor_InChIKey>
JVJFIQYAHPMBBX-IWGCBNPKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
156.1150

$$$$
BTM00033
  CDK     09212211122D

 31 30  0  0  1  0  0  0  0  0999 V2000
   14.2894   -6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
 14 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H33N3O8S/c1-2-3-4-5-14(24)15(8-9-23)31-11-13(18(28)21-10-17(26)27)22-16(25)7-6-12(20)19(29)30/h9,12-15,24H,2-8,10-11,20H2,1H3,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/t12?,13?,14-,15?/m0/s1

> <InChIKey>
NOKRNJLENDLSKM-YFXXHVASSA-N

> <SMILES>
O=CCC([C@@H](O)CCCCC)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H33N3O8S

> <Major_Isotope_Mass>
463.1988360160001

> <ALogP>
-4.485499999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00033

> <Reaction>
GSH-conjugation of alpha,beta-unsaturated carbonyl

> <Reaction_ID>
BTMR0229

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
(2E)-4-Hydroxy-2-nonenal

> <Precursor_SMILES>
CCCCCC(O)\C=C\C=O

> <Precursor_InChI>
InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+/t9-/m0/s1

> <Precursor_InChIKey>
JVJFIQYAHPMBBX-IWGCBNPKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
156.1150

$$$$
BTM00034
  CDK     09212211122D

 16 15  0  0  1  0  0  0  0  0999 V2000
    6.4952    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0933   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H12N2O6/c1-4(11)10-5(8(15)16)2-6(12)9-3-7(13)14/h5H,2-3H2,1H3,(H,9,12)(H,10,11)(H,13,14)(H,15,16)/t5-/m0/s1

> <InChIKey>
NONHYQNUBGELLQ-YFKPBYRVSA-N

> <SMILES>
O=C(O)[C@@H](NC(=O)C)CC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H12N2O6

> <Major_Isotope_Mass>
232.06953610399998

> <ALogP>
-2.063400000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00034

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
(2S)-2-Acetamidobutanedioic acid

> <Precursor_SMILES>
CC(=O)N[C@@H](CC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1

> <Precursor_InChIKey>
OTCCIMWXFLJLIA-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
175.0480

$$$$
BTM00035
  CDK     09212211122D

 16 15  0  0  1  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H12N2O6/c1-4(11)10-5(2-6(12)13)8(16)9-3-7(14)15/h5H,2-3H2,1H3,(H,9,16)(H,10,11)(H,12,13)(H,14,15)/t5-/m0/s1

> <InChIKey>
FFAUHQNBUNRBPC-YFKPBYRVSA-N

> <SMILES>
O=C([C@@H](NC(=O)C)CC(=O)O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H12N2O6

> <Major_Isotope_Mass>
232.06953610399998

> <ALogP>
-2.063400000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00035

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
(2S)-2-Acetamidobutanedioic acid

> <Precursor_SMILES>
CC(=O)N[C@@H](CC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1

> <Precursor_InChIKey>
OTCCIMWXFLJLIA-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
175.0480

$$$$
BTM00036
  CDK     09212211122D

 25 26  0  0  1  0  0  0  0  0999 V2000
   -2.6115    4.0157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    3.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    4.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0178    5.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2900    3.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    1.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023    1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029   -0.4755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3045   -1.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2883   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    3.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    6.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987    5.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    6.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    7.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1997    8.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987    8.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6036   10.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    7.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0199    8.5197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1976    5.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4967    6.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1973    4.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  1 13  1  0  0  0  0 
 14  4  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H20O10/c1-23-9-4-6(7(17)5-16)2-3-8(9)24-15-12(20)10(18)11(19)13(25-15)14(21)22/h2-4,7,10-13,15-20H,5H2,1H3,(H,21,22)/t7-,10?,11?,12?,13?,15?/m0/s1

> <InChIKey>
VMWCOZPKGQMCRO-VOUGMGIGSA-N

> <SMILES>
O(C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=CC(=C1)[C@@H](O)CO)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H20O10

> <Major_Isotope_Mass>
360.10564683999996

> <ALogP>
-1.1164000000000007

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00036

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(4-Hydroxy-3-methoxyphenyl)ethylene glycol

> <Precursor_SMILES>
COC1=CC(=CC=C1O)C(O)CO

> <Precursor_InChI>
InChI=1S/C9H12O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,10-12H,5H2,1H3/t8-/m0/s1

> <Precursor_InChIKey>
FBWPWWWZWKPJFL-QMMMGPOBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
184.0735

$$$$
BTM00037
  CDK     09212211122D

 17 17  0  0  1  0  0  0  0  0999 V2000
   -0.3341   -2.9076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3339   -1.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6334   -0.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9324   -1.4068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6339    0.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348    1.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9647    0.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9652   -0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2637    1.5932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5628    0.8432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2637    3.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5628    3.8432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333   -3.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5305   -1.4068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2314   -0.6568    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2673    0.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1956    0.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  1 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15  4  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H12O7S/c1-15-9-4-6(7(11)5-10)2-3-8(9)16-17(12,13)14/h2-4,7,10-11H,5H2,1H3,(H,12,13,14)/t7-/m0/s1

> <InChIKey>
WUFPNASKMLJSND-ZETCQYMHSA-N

> <SMILES>
O(C1=C(OS(O)(=O)=O)C=CC(=C1)[C@@H](O)CO)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H12O7S

> <Major_Isotope_Mass>
264.030373724

> <ALogP>
0.29299999999999876

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00037

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
(4-Hydroxy-3-methoxyphenyl)ethylene glycol

> <Precursor_SMILES>
COC1=CC(=CC=C1O)C(O)CO

> <Precursor_InChI>
InChI=1S/C9H12O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,10-12H,5H2,1H3/t8-/m0/s1

> <Precursor_InChIKey>
FBWPWWWZWKPJFL-QMMMGPOBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
184.0735

$$$$
BTM00038
  CDK     09212211122D

 17 17  0  0  1  0  0  0  0  0999 V2000
    3.8881    3.4349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    2.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5884    1.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8875    0.4342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889    0.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0101    1.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0097    2.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2899    3.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3087    3.4342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3087    4.9342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6077    2.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9068    3.4342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1870    2.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5049    3.4342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2058    2.6842    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1700    1.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2416    1.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  1 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H12O7S/c1-15-9-4-6(2-3-7(9)10)8(11)5-16-17(12,13)14/h2-4,8,10-11H,5H2,1H3,(H,12,13,14)/t8-/m0/s1

> <InChIKey>
PBIHGLUSMWMXPV-QMMMGPOBSA-N

> <SMILES>
O(C1=C(O)C=CC(=C1)[C@@H](O)COS(O)(=O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H12O7S

> <Major_Isotope_Mass>
264.030373724

> <ALogP>
0.6369999999999989

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00038

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
(4-Hydroxy-3-methoxyphenyl)ethylene glycol

> <Precursor_SMILES>
COC1=CC(=CC=C1O)C(O)CO

> <Precursor_InChI>
InChI=1S/C9H12O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,10-12H,5H2,1H3/t8-/m0/s1

> <Precursor_InChIKey>
FBWPWWWZWKPJFL-QMMMGPOBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
184.0735

$$$$
BTM00039
  CDK     09212211122D

 17 17  0  0  1  0  0  0  0  0999 V2000
    3.8934    2.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5943    1.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938    0.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -0.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2943   -0.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048    0.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043    1.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2952    2.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033    2.5845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6024    1.8345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033    4.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6024    4.8345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1923    1.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004    1.8345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9014    2.5845    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9372    3.7335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8656    3.7335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  1 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H12O7S/c1-15-8-4-6(2-3-7(8)11)9(5-10)16-17(12,13)14/h2-4,9-11H,5H2,1H3,(H,12,13,14)/t9-/m0/s1

> <InChIKey>
SBKADJXSGGTEPN-VIFPVBQESA-N

> <SMILES>
O(C1=C(O)C=CC(=C1)[C@@H](OS(O)(=O)=O)CO)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H12O7S

> <Major_Isotope_Mass>
264.030373724

> <ALogP>
0.6369999999999989

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00039

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
(4-Hydroxy-3-methoxyphenyl)ethylene glycol

> <Precursor_SMILES>
COC1=CC(=CC=C1O)C(O)CO

> <Precursor_InChI>
InChI=1S/C9H12O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,10-12H,5H2,1H3/t8-/m0/s1

> <Precursor_InChIKey>
FBWPWWWZWKPJFL-QMMMGPOBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
184.0735

$$$$
BTM00040
  CDK     09212211122D

 23 24  0  0  0  0  0  0  0  0999 V2000
    6.4909    1.7795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4858    3.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1841    4.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8877    3.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856    4.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2891    3.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948    1.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016    1.0071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969    1.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934    1.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7822    4.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9119    6.2718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6130    5.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3139    6.2714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6133    4.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137    3.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033    1.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5936    1.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5945   -0.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9118    1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2133    1.0251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9036    3.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2006    4.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  4 10  1  0  0  0  0 
  2 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H22O9/c1-6(15)21-7-2-4-8(5-3-7)22-14-11(18)9(16)10(17)12(23-14)13(19)20/h7-12,14,16-18H,2-5H2,1H3,(H,19,20)

> <InChIKey>
PJWYWIAHVVOZSY-UHFFFAOYSA-N

> <SMILES>
O=C(OC1CCC(OC2OC(C(O)=O)C(C(C2O)O)O)CC1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H22O9

> <Major_Isotope_Mass>
334.126382284

> <ALogP>
-3.4390000000000005

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00040

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(4-hydroxycyclohexyl) acetate

> <Precursor_SMILES>
CC(=O)OC1CCC(O)CC1

> <Precursor_InChI>
InChI=1S/C8H14O3/c1-6(9)11-8-4-2-7(10)3-5-8/h7-8,10H,2-5H2,1H3

> <Precursor_InChIKey>
RUYPDZUOLYBUBS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
158.0942

$$$$
BTM00041
  CDK     09212211122D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.0307    0.8272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0307   -0.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7317   -1.4228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327   -0.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331    0.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1341    1.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1654    0.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4644    1.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1659   -0.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1331   -1.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3298   -1.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0625    1.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7635    0.8272    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7277   -0.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993   -0.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  4 10  1  0  0  0  0 
  2 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H14O6S/c1-6(9)13-7-2-4-8(5-3-7)14-15(10,11)12/h7-8H,2-5H2,1H3,(H,10,11,12)

> <InChIKey>
BGKZZCOLXHGFAA-UHFFFAOYSA-N

> <SMILES>
O=C(OC1CCC(OS(O)(=O)=O)CC1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H14O6S

> <Major_Isotope_Mass>
238.05110916799998

> <ALogP>
-1.8431

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00041

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
(4-hydroxycyclohexyl) acetate

> <Precursor_SMILES>
CC(=O)OC1CCC(O)CC1

> <Precursor_InChI>
InChI=1S/C8H14O3/c1-6(9)11-8-4-2-7(10)3-5-8/h7-8,10H,2-5H2,1H3

> <Precursor_InChIKey>
RUYPDZUOLYBUBS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
158.0942

$$$$
BTM00042
  CDK     09212211122D

 29 28  0  0  0  0  0  0  0  0999 V2000
   15.5885    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  4 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
 12 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H31N3O7S/c1-2-3-4-5-12(8-9-22)29-11-14(17(26)20-10-16(24)25)21-15(23)7-6-13(19)18(27)28/h9,12-14H,2-8,10-11,19H2,1H3,(H,20,26)(H,21,23)(H,24,25)(H,27,28)

> <InChIKey>
CNOCJLKBIKCKPF-UHFFFAOYSA-N

> <SMILES>
O=CCC(CCCCC)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H31N3O7S

> <Major_Isotope_Mass>
433.188271332

> <ALogP>
-3.9747999999999992

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00042

> <Reaction>
GSH-conjugation of alpha,beta-unsaturated carbonyl

> <Reaction_ID>
BTMR0229

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
(E)-2-Octenal

> <Precursor_SMILES>
CCCCC\C=C\C=O

> <Precursor_InChI>
InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6+

> <Precursor_InChIKey>
LVBXEMGDVWVTGY-VOTSOKGWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
126.1044

$$$$
BTM00043
  CDK     09212211122D

 24 24  0  0  0  0  0  0  0  0999 V2000
   10.3880    1.7930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3828    3.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6793    4.0475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0812    4.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7848    3.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4832    4.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1867    3.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8851    4.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887    3.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870    4.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819    5.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094    3.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3110    4.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215    5.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6210    6.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9114    5.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2084    6.2801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9196    4.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2211    3.2751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014    3.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6023    1.7576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6208    7.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197    8.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3216    8.5214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 13 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H20O10/c15-7(16)5-3-1-2-4-6-8(17)23-14-11(20)9(18)10(19)12(24-14)13(21)22/h3,5,9-12,14,18-20H,1-2,4,6H2,(H,15,16)(H,21,22)/b5-3+

> <InChIKey>
NMVKTCLQNNMJRG-HWKANZROSA-N

> <SMILES>
O=C(O)/C=C/CCCCC(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H20O10

> <Major_Isotope_Mass>
348.10564683999996

> <ALogP>
-2.206299999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00043

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(E)-Oct-2-enedioic acid

> <Precursor_SMILES>
OC(=O)CCCC\C=C\C(O)=O

> <Precursor_InChI>
InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6-8(11)12/h3,5H,1-2,4,6H2,(H,9,10)(H,11,12)/b5-3+

> <Precursor_InChIKey>
BNTPVRGYUHJFHN-HWKANZROSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
172.0735

$$$$
BTM00044
  CDK     09212211122D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2819    5.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870    4.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094    3.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887    3.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8851    4.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1867    3.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4832    4.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7848    3.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0812    4.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3828    3.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3880    1.7930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6793    4.0475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3110    4.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215    5.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6210    6.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9114    5.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2084    6.2801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9196    4.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2211    3.2751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014    3.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6023    1.7576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6208    7.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197    8.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3216    8.5214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 13  3  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H20O10/c15-7(16)5-3-1-2-4-6-8(17)23-14-11(20)9(18)10(19)12(24-14)13(21)22/h4,6,9-12,14,18-20H,1-3,5H2,(H,15,16)(H,21,22)/b6-4+

> <InChIKey>
ZRHRMEIGSVICDT-GQCTYLIASA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)/C=C/CCCCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H20O10

> <Major_Isotope_Mass>
348.10564683999996

> <ALogP>
-2.206299999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00044

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(E)-Oct-2-enedioic acid

> <Precursor_SMILES>
OC(=O)CCCC\C=C\C(O)=O

> <Precursor_InChI>
InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6-8(11)12/h3,5H,1-2,4,6H2,(H,9,10)(H,11,12)/b5-3+

> <Precursor_InChIKey>
BNTPVRGYUHJFHN-HWKANZROSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
172.0735

$$$$
BTM00045
  CDK     09212211122D

 16 15  0  0  0  0  0  0  0  0999 V2000
   15.5885   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H15NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h4,6H,1-3,5,7H2,(H,11,12)(H,13,14)(H,15,16)/b6-4+

> <InChIKey>
GXSMXTJARKUXLC-GQCTYLIASA-N

> <SMILES>
O=C(O)/C=C/CCCCC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H15NO5

> <Major_Isotope_Mass>
229.09502258

> <ALogP>
-1.2407000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00045

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
(E)-Oct-2-enedioic acid

> <Precursor_SMILES>
OC(=O)CCCC\C=C\C(O)=O

> <Precursor_InChI>
InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6-8(11)12/h3,5H,1-2,4,6H2,(H,9,10)(H,11,12)/b5-3+

> <Precursor_InChIKey>
BNTPVRGYUHJFHN-HWKANZROSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
172.0735

$$$$
BTM00046
  CDK     09212211122D

 16 15  0  0  0  0  0  0  0  0999 V2000
    5.1962   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H15NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h3,5H,1-2,4,6-7H2,(H,11,12)(H,13,14)(H,15,16)/b5-3+

> <InChIKey>
KDUPJHGCAFLVEE-HWKANZROSA-N

> <SMILES>
O=C(/C=C/CCCCC(=O)O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H15NO5

> <Major_Isotope_Mass>
229.09502258

> <ALogP>
-1.2407000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00046

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
(E)-Oct-2-enedioic acid

> <Precursor_SMILES>
OC(=O)CCCC\C=C\C(O)=O

> <Precursor_InChI>
InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6-8(11)12/h3,5H,1-2,4,6H2,(H,9,10)(H,11,12)/b5-3+

> <Precursor_InChIKey>
BNTPVRGYUHJFHN-HWKANZROSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
172.0735

$$$$
BTM00047
  CDK     09212211122D

 21 22  0  0  1  0  0  0  0  0999 V2000
   -1.0243    2.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0295    3.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669    4.6878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3311    4.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276    3.9243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7795    2.4359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2468    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0013    3.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9967    4.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5686    3.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790    2.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8786    1.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1689    2.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4659    1.6647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1771    3.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4786    4.6698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589    4.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598    6.1872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783    0.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1772   -0.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5792   -0.5765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  5  4  1  6  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  5  9  1  0  0  0  0 
 10  3  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H19NO8/c14-6(4-5-2-1-3-13-5)20-12-9(17)7(15)8(16)10(21-12)11(18)19/h5,7-10,12-13,15-17H,1-4H2,(H,18,19)/t5-,7?,8?,9?,10?,12?/m1/s1

> <InChIKey>
MXIHXPCDQZSOKZ-SVHKSHBMSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C[C@@H]2NCCC2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H19NO8

> <Major_Isotope_Mass>
305.11106656799996

> <ALogP>
-3.042400000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00047

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(Pyrrolidin-2-yl)acetic acid

> <Precursor_SMILES>
OC(=O)CC1CCCN1

> <Precursor_InChI>
InChI=1S/C6H11NO2/c8-6(9)4-5-2-1-3-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1

> <Precursor_InChIKey>
ADSALMJPJUKESW-RXMQYKEDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
129.0789

$$$$
BTM00048
  CDK     09212211122D

 13 13  0  0  1  0  0  0  0  0999 V2000
   -1.3473    1.5836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3473    3.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0482    3.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508    3.0836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6179    3.6914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263    2.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079    1.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5434    3.0836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2444    3.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2444    5.3336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9454    3.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6463    3.8336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  4  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H14N2O3/c11-7(10-5-8(12)13)4-6-2-1-3-9-6/h6,9H,1-5H2,(H,10,11)(H,12,13)/t6-/m1/s1

> <InChIKey>
IBLNLGQAYGDMSK-ZCFIWIBFSA-N

> <SMILES>
O=C(C[C@@H]1NCCC1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H14N2O3

> <Major_Isotope_Mass>
186.10044230799997

> <ALogP>
-2.076800000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00048

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
(Pyrrolidin-2-yl)acetic acid

> <Precursor_SMILES>
OC(=O)CC1CCCN1

> <Precursor_InChI>
InChI=1S/C6H11NO2/c8-6(9)4-5-2-1-3-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1

> <Precursor_InChIKey>
ADSALMJPJUKESW-RXMQYKEDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
129.0789

$$$$
BTM00049
  CDK     09212211122D

 19 19  0  0  1  0  0  0  0  0999 V2000
    2.9154    2.3319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205    0.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6241    0.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2222    0.0864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5186    0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8202    0.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2273   -1.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225    0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3120    2.3411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875    3.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779    2.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5749    3.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861    0.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5876    0.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9679    0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688   -1.4220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873    4.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2862    5.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3119    5.3418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4  7  1  1  0  0  0 
  8  3  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H17NO8/c1-3(2-11)9(17)19-10-6(14)4(12)5(13)7(18-10)8(15)16/h3-7,10,12-14H,2,11H2,1H3,(H,15,16)/t3-,4?,5?,6?,7?,10?/m1/s1

> <InChIKey>
LQOHZWNTMFCVHB-GIXFWYESSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)[C@@H](CN)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H17NO8

> <Major_Isotope_Mass>
279.095416504

> <ALogP>
-2.485499999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00049

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(R)-3-Amino-2-methylpropanoic acid

> <Precursor_SMILES>
C[C@H](CN)C(O)=O

> <Precursor_InChI>
InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1

> <Precursor_InChIKey>
QCHPKSFMDHPSNR-GSVOUGTGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
103.0633

$$$$
BTM00050
  CDK     09212211122D

 11 10  0  0  1  0  0  0  0  0999 V2000
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  3  6  1  1  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12N2O3/c1-4(2-7)6(11)8-3-5(9)10/h4H,2-3,7H2,1H3,(H,8,11)(H,9,10)/t4-/m1/s1

> <InChIKey>
QCFZBVAAMYYJDG-SCSAIBSYSA-N

> <SMILES>
O=C([C@@H](CN)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12N2O3

> <Major_Isotope_Mass>
160.08479224399997

> <ALogP>
-1.5198999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00050

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
(R)-3-Amino-2-methylpropanoic acid

> <Precursor_SMILES>
C[C@H](CN)C(O)=O

> <Precursor_InChI>
InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1

> <Precursor_InChIKey>
QCHPKSFMDHPSNR-GSVOUGTGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
103.0633

$$$$
BTM00051
  CDK     09212211122D

 19 19  0  0  1  0  0  0  0  0999 V2000
    5.5134    2.3409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5186    0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8202    0.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2222    0.0864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9205    0.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6241    0.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2273   -1.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2862    5.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873    4.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3119    5.3418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875    3.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3120    2.3411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225    0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9679    0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688   -1.4220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861    0.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5876    0.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779    2.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5749    3.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4  7  1  6  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13  6  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H16O9/c1-3(8(14)15)2-18-10-6(13)4(11)5(12)7(19-10)9(16)17/h3-7,10-13H,2H2,1H3,(H,14,15)(H,16,17)/t3-,4?,5?,6?,7?,10?/m1/s1

> <InChIKey>
HUWZNMSQRIBKGE-GIXFWYESSA-N

> <SMILES>
O=C(O)[C@@H](COC1OC(C(O)=O)C(C(C1O)O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H16O9

> <Major_Isotope_Mass>
280.079432092

> <ALogP>
-2.0383999999999993

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00051

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(R)-3-Hydroxyisobutyric acid

> <Precursor_SMILES>
[H][C@@](C)(CO)C(O)=O

> <Precursor_InChI>
InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1

> <Precursor_InChIKey>
DBXBTMSZEOQQDU-GSVOUGTGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
104.0473

$$$$
BTM00052
  CDK     09212211122D

 19 19  0  0  1  0  0  0  0  0999 V2000
    2.9154    2.3319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205    0.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6241    0.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2222    0.0864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5186    0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8202    0.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2273   -1.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225    0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3120    2.3411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875    3.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779    2.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5749    3.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861    0.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5876    0.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9679    0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688   -1.4220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873    4.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2862    5.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3119    5.3418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4  7  1  1  0  0  0 
  8  3  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H16O9/c1-3(2-11)9(17)19-10-6(14)4(12)5(13)7(18-10)8(15)16/h3-7,10-14H,2H2,1H3,(H,15,16)/t3-,4?,5?,6?,7?,10?/m1/s1

> <InChIKey>
AYYJLDGGHMWBGG-GIXFWYESSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)[C@@H](CO)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H16O9

> <Major_Isotope_Mass>
280.079432092

> <ALogP>
-2.1959

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00052

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(R)-3-Hydroxyisobutyric acid

> <Precursor_SMILES>
[H][C@@](C)(CO)C(O)=O

> <Precursor_InChI>
InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1

> <Precursor_InChIKey>
DBXBTMSZEOQQDU-GSVOUGTGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
104.0473

$$$$
BTM00053
  CDK     09212211122D

 11 10  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4594   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4  7  1  6  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  2  0  0  0  0 
  9  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C4H8O6S/c1-3(4(5)6)2-10-11(7,8)9/h3H,2H2,1H3,(H,5,6)(H,7,8,9)/t3-/m1/s1

> <InChIKey>
PEQDTRJYAJYFLE-GSVOUGTGSA-N

> <SMILES>
O=C(O)[C@@H](COS(O)(=O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C4H8O6S

> <Major_Isotope_Mass>
184.00415897599999

> <ALogP>
-0.4424999999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00053

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
(R)-3-Hydroxyisobutyric acid

> <Precursor_SMILES>
[H][C@@](C)(CO)C(O)=O

> <Precursor_InChI>
InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1

> <Precursor_InChIKey>
DBXBTMSZEOQQDU-GSVOUGTGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
104.0473

$$$$
BTM00054
  CDK     09212211122D

 11 10  0  0  1  0  0  0  0  0999 V2000
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  3  6  1  1  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H11NO4/c1-4(3-8)6(11)7-2-5(9)10/h4,8H,2-3H2,1H3,(H,7,11)(H,9,10)/t4-/m1/s1

> <InChIKey>
QJCFYDHPKKEQMT-SCSAIBSYSA-N

> <SMILES>
O=C([C@@H](CO)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H11NO4

> <Major_Isotope_Mass>
161.068807832

> <ALogP>
-1.2303

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00054

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
(R)-3-Hydroxyisobutyric acid

> <Precursor_SMILES>
[H][C@@](C)(CO)C(O)=O

> <Precursor_InChI>
InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1

> <Precursor_InChIKey>
DBXBTMSZEOQQDU-GSVOUGTGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
104.0473

$$$$
BTM00055
  CDK     09212211122D

 24 25  0  0  1  0  0  0  0  0999 V2000
   12.9884   -0.3600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4884   -0.3600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9484   -1.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7384   -2.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5184   -1.7800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0913   -2.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9776   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5506   -1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4369   -0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098   -1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6964   -2.6235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8961   -0.1517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4691   -0.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3384    0.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9088   -0.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5925   -1.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.9669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7015   -2.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782   -3.9970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527   -2.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624   -3.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2013    0.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300    0.4943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1174    2.4170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 13 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H22O8S2/c15-8(4-2-1-3-7-5-6-23-24-7)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h7,9-12,14,16-18H,1-6H2,(H,19,20)/t7-,9?,10?,11?,12?,14?/m1/s1

> <InChIKey>
QCBBAAPRMRPEAL-YNFRICHWSA-N

> <SMILES>
S1SCC[C@H]1CCCCC(=O)OC2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H22O8S2

> <Major_Isotope_Mass>
382.075609664

> <ALogP>
-2.016800000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00055

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(R)-Lipoic acid

> <Precursor_SMILES>
OC(=O)CCCC[C@@H]1CCSS1

> <Precursor_InChI>
InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1

> <Precursor_InChIKey>
AGBQKNBQESQNJD-SSDOTTSWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
206.0435

$$$$
BTM00056
  CDK     09212211122D

 16 16  0  0  1  0  0  0  0  0999 V2000
   10.4301   -1.1380    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9301   -1.1380    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3901   -2.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1801   -3.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9601   -2.5580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5330   -3.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4193   -2.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9922   -2.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8786   -1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515   -1.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381   -3.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300   -0.8490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2029   -0.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1104    1.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107   -1.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3378   -0.9297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H17NO3S2/c12-9(11-7-10(13)14)4-2-1-3-8-5-6-15-16-8/h8H,1-7H2,(H,11,12)(H,13,14)/t8-/m1/s1

> <InChIKey>
OEMVHEWPHWIYFN-MRVPVSSYSA-N

> <SMILES>
S1SCC[C@H]1CCCCC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H17NO3S2

> <Major_Isotope_Mass>
263.06498540399997

> <ALogP>
-1.0512000000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00056

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
(R)-Lipoic acid

> <Precursor_SMILES>
OC(=O)CCCC[C@@H]1CCSS1

> <Precursor_InChI>
InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1

> <Precursor_InChIKey>
AGBQKNBQESQNJD-SSDOTTSWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
206.0435

$$$$
BTM00057
  CDK     09212211122D

 19 19  0  0  1  0  0  0  0  0999 V2000
    5.5108    2.3364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5160    0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8176    0.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2196    0.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179    0.8275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6215    0.0730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128    2.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2888    5.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9899    4.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093    5.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901    3.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094    2.3367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199    0.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705    0.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714   -1.4265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2887    0.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5902    0.0910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2805    2.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775    3.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  1  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13  6  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H16O9/c1-3(2-4(11)12)18-10-7(15)5(13)6(14)8(19-10)9(16)17/h3,5-8,10,13-15H,2H2,1H3,(H,11,12)(H,16,17)/t3-,5?,6?,7?,8?,10?/m0/s1

> <InChIKey>
MEXIANRGWBPBJE-QEOJPUBESA-N

> <SMILES>
O=C(O)C[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H16O9

> <Major_Isotope_Mass>
280.079432092

> <ALogP>
-2.3090999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00057

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(S)-3-Hydroxybutanoic acid

> <Precursor_SMILES>
C[C@H](O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1

> <Precursor_InChIKey>
WHBMMWSBFZVSSR-VKHMYHEASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
104.0473

$$$$
BTM00058
  CDK     09212211122D

 19 19  0  0  1  0  0  0  0  0999 V2000
    2.9128    2.3275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179    0.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215    0.0730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2196    0.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5160    0.8364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5108    2.3364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8176    0.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199    0.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094    2.3367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901    3.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2805    2.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775    3.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2887    0.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5902    0.0910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705    0.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714   -1.4265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9899    4.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2888    5.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093    5.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  8  3  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H16O9/c1-3(11)2-4(12)18-10-7(15)5(13)6(14)8(19-10)9(16)17/h3,5-8,10-11,13-15H,2H2,1H3,(H,16,17)/t3-,5?,6?,7?,8?,10?/m0/s1

> <InChIKey>
SKMBQQDUQPALIY-QEOJPUBESA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C[C@@H](O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H16O9

> <Major_Isotope_Mass>
280.079432092

> <ALogP>
-2.4666

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00058

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(S)-3-Hydroxybutanoic acid

> <Precursor_SMILES>
C[C@H](O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1

> <Precursor_InChIKey>
WHBMMWSBFZVSSR-VKHMYHEASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
104.0473

$$$$
BTM00059
  CDK     09212211122D

 11 10  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4594   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  1  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  2  0  0  0  0 
  9  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C4H8O6S/c1-3(2-4(5)6)10-11(7,8)9/h3H,2H2,1H3,(H,5,6)(H,7,8,9)/t3-/m0/s1

> <InChIKey>
IELIEVRYBDNUJO-VKHMYHEASA-N

> <SMILES>
O=C(O)C[C@@H](OS(O)(=O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C4H8O6S

> <Major_Isotope_Mass>
184.00415897599999

> <ALogP>
-0.7131999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00059

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
(S)-3-Hydroxybutanoic acid

> <Precursor_SMILES>
C[C@H](O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1

> <Precursor_InChIKey>
WHBMMWSBFZVSSR-VKHMYHEASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
104.0473

$$$$
BTM00060
  CDK     09212211122D

 11 10  0  0  1  0  0  0  0  0999 V2000
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H11NO4/c1-4(8)2-5(9)7-3-6(10)11/h4,8H,2-3H2,1H3,(H,7,9)(H,10,11)/t4-/m0/s1

> <InChIKey>
VMIWHQCIHIUYCS-BYPYZUCNSA-N

> <SMILES>
O=C(C[C@@H](O)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H11NO4

> <Major_Isotope_Mass>
161.068807832

> <ALogP>
-1.501000000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00060

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
(S)-3-Hydroxybutanoic acid

> <Precursor_SMILES>
C[C@H](O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1

> <Precursor_InChIKey>
WHBMMWSBFZVSSR-VKHMYHEASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
104.0473

$$$$
BTM00061
  CDK     09212211122D

 18 18  0  0  1  0  0  0  0  0999 V2000
   -3.9081   -0.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3152    1.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -1.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    1.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    1.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999   -0.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    1.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    3.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    4.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    4.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    5.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    3.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    4.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  1  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12  5  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H14O9/c1-2(7(13)14)17-9-5(12)3(10)4(11)6(18-9)8(15)16/h2-6,9-12H,1H3,(H,13,14)(H,15,16)/t2-,3?,4?,5?,6?,9?/m0/s1

> <InChIKey>
HLVWTMXBNIBOMG-YMLGARBMSA-N

> <SMILES>
O=C(O)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H14O9

> <Major_Isotope_Mass>
266.063782028

> <ALogP>
-2.4505999999999992

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00061

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(S)-Lactic acid

> <Precursor_SMILES>
C[C@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1

> <Precursor_InChIKey>
JVTAAEKCZFNVCJ-REOHCLBHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
90.03169

$$$$
BTM00062
  CDK     09212211122D

 18 18  0  0  1  0  0  0  0  0999 V2000
   -0.0084   -1.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    1.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -1.2300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9081   -0.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    1.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    3.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    4.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    4.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    5.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    3.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    4.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    1.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    1.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999   -0.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  7  3  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
  7 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H14O9/c1-2(10)8(16)18-9-5(13)3(11)4(12)6(17-9)7(14)15/h2-6,9-13H,1H3,(H,14,15)/t2-,3?,4?,5?,6?,9?/m0/s1

> <InChIKey>
HSWNISXLFJLNKJ-YMLGARBMSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)[C@@H](O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H14O9

> <Major_Isotope_Mass>
266.063782028

> <ALogP>
-2.6081

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00062

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(S)-Lactic acid

> <Precursor_SMILES>
C[C@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1

> <Precursor_InChIKey>
JVTAAEKCZFNVCJ-REOHCLBHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
90.03169

$$$$
BTM00063
  CDK     09212211122D

 10  9  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  6  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  2  0  0  0  0 
  8  5  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/t2-/m0/s1

> <InChIKey>
CSRZVBCXQYEYKY-REOHCLBHSA-N

> <SMILES>
O=C(O)[C@@H](OS(O)(=O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C3H6O6S

> <Major_Isotope_Mass>
169.988508912

> <ALogP>
-0.8546999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00063

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
(S)-Lactic acid

> <Precursor_SMILES>
C[C@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1

> <Precursor_InChIKey>
JVTAAEKCZFNVCJ-REOHCLBHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
90.03169

$$$$
BTM00064
  CDK     09212211122D

 10  9  0  0  1  0  0  0  0  0999 V2000
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H9NO4/c1-3(7)5(10)6-2-4(8)9/h3,7H,2H2,1H3,(H,6,10)(H,8,9)/t3-/m0/s1

> <InChIKey>
CLNVOWMDSFOIPV-VKHMYHEASA-N

> <SMILES>
O=C([C@@H](O)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H9NO4

> <Major_Isotope_Mass>
147.05315776799998

> <ALogP>
-1.6424999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00064

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
(S)-Lactic acid

> <Precursor_SMILES>
C[C@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1

> <Precursor_InChIKey>
JVTAAEKCZFNVCJ-REOHCLBHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
90.03169

$$$$
BTM00065
  CDK     09212211122D

 40 43  0  0  0  0  0  0  0  0999 V2000
    6.2387    6.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9423    6.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5959    6.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3223    6.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151    4.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0089    3.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828    4.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5854    3.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8665    4.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8845    6.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1862    6.8977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5819    6.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2612    6.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943    2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2860    1.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709    0.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5626   -0.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693    0.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5927    2.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3120    1.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266    0.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815    3.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9351    4.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5404    6.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8368    6.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1384    6.1008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4349    6.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913    8.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8818    9.1659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8813   10.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1717   11.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1676   12.9117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4799   10.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7764   11.4202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4817    9.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7812    8.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5822   11.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5819   12.9165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833   10.6663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  7 13  1  0  0  0  0 
  6 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 15 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
  2 24  1  0  0  0  0 
  1 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 29 11  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 31 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 38 40  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C31H35NO8/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(14-10-20)38-18-17-32-2)21-11-15-23(16-12-21)39-31-28(35)26(33)27(34)29(40-31)30(36)37/h4-16,26-29,31-35H,3,17-18H2,1-2H3,(H,36,37)/b25-24+

> <InChIKey>
HSQYCNXRYHIGKV-OCOZRVBESA-N

> <SMILES>
O(C1=CC=C(/C(/C2=CC=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2)=C(\C4=CC=CC=C4)/CC)C=C1)CCNC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C31H35NO8

> <Major_Isotope_Mass>
549.23626708

> <ALogP>
3.1777

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00065

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(Z)-Endoxifen

> <Precursor_SMILES>
CC\C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCNC)C=C1)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3/b25-24-

> <Precursor_InChIKey>
MHJBZVSGOZTKRH-IZHYLOQSSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
373.2041

$$$$
BTM00066
  CDK     09212211122D

 32 34  0  0  0  0  0  0  0  0999 V2000
    7.8123   -1.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5071   -0.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4816    0.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    1.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8980    0.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6027    1.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128   -1.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6101    2.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9128    3.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2086    2.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5113    3.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5182    5.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    5.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9197    5.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3148    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3221    5.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8835   -0.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2080   -1.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1051   -0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4103   -1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7031   -0.7389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0082   -1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2108   -1.5321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180   -0.7714    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9633    0.3855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8916    0.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  7 13  1  0  0  0  0 
  6 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 15 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
  2 24  1  0  0  0  0 
  1 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  2  0  0  0  0 
 30 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C25H27NO5S/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(14-10-20)30-18-17-26-2)21-11-15-23(16-12-21)31-32(27,28)29/h4-16,26H,3,17-18H2,1-2H3,(H,27,28,29)/b25-24+

> <InChIKey>
DHSITAIKYQFMGG-OCOZRVBESA-N

> <SMILES>
O(C1=CC=C(/C(/C2=CC=C(OS(O)(=O)=O)C=C2)=C(\C3=CC=CC=C3)/CC)C=C1)CCNC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C25H27NO5S

> <Major_Isotope_Mass>
453.16099396400006

> <ALogP>
4.5871

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00066

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
(Z)-Endoxifen

> <Precursor_SMILES>
CC\C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCNC)C=C1)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3/b25-24-

> <Precursor_InChIKey>
MHJBZVSGOZTKRH-IZHYLOQSSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
373.2041

$$$$
BTM00067
  CDK     09212211122D

 30 30  0  0  0  0  0  0  0  0999 V2000
   11.5319    3.5820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7774    4.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5229    6.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2774    4.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5319    3.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0319    3.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2864    2.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7864    2.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0409    0.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5409    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7954   -0.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2954   -0.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4591    0.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9591    0.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7136    2.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2135    2.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9680    3.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4680    3.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0229    6.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7911    4.8758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2919    4.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0369    6.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5369    6.1616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2911    7.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0454    8.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7679    7.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0187    8.7751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0417    3.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5417    3.5759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2915    2.2772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 19  3  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H38O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(23)29-22-19(26)17(24)18(25)20(30-22)21(27)28/h7-8,17-20,22,24-26H,2-6,9-15H2,1H3,(H,27,28)/b8-7-

> <InChIKey>
DASNINNCIKINQV-FPLPWBNLSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCCCCCC/C=C\CCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H38O8

> <Major_Isotope_Mass>
430.256668176

> <ALogP>
-3.5689000000000006

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00067

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(Z)-Hexadec-9-enoic acid

> <Precursor_SMILES>
CCCCCC\C=C/CCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-

> <Precursor_InChIKey>
SECPZKHBENQXJG-FPLPWBNLSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
254.2245

$$$$
BTM00068
  CDK     09212211122D

 22 21  0  0  0  0  0  0  0  0999 V2000
   19.4856   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h7-8H,2-6,9-16H2,1H3,(H,19,20)(H,21,22)/b8-7-

> <InChIKey>
YWPIANMBCWTPEE-FPLPWBNLSA-N

> <SMILES>
O=C(CCCCCCC/C=C\CCCCCC)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H33NO3

> <Major_Isotope_Mass>
311.246043916

> <ALogP>
-2.6033000000000004

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00068

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
(Z)-Hexadec-9-enoic acid

> <Precursor_SMILES>
CCCCCC\C=C/CCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-

> <Precursor_InChIKey>
SECPZKHBENQXJG-FPLPWBNLSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
254.2245

$$$$
BTM00069
  CDK     09212211122D

 29 33  0  0  0  0  0  0  0  0999 V2000
    4.5511   -0.3665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500    0.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500   -0.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500    0.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500   -0.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500   -1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500   -2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500   -1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500   -0.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500    0.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500    1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500    1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500    1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500   -2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500   -1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8481    0.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1675   -0.3639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4681    0.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4692    1.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7708    2.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1697    2.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1758    4.1361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8492    1.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5511    2.6288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7664   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0661    0.3828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7651   -1.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
  4 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
  2 15  2  0  0  0  0 
  6 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
  3 17  2  0  0  0  0 
 18  1  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H18O7/c23-17-18(24)20(21(26)27)29-22(19(17)25)28-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17-20,22-25H,(H,26,27)

> <InChIKey>
BUCREAQPYGLZLI-UHFFFAOYSA-N

> <SMILES>
O(C=1C=2C3=C4C(C=CC=C4C=CC3=CC1)=CC2)C5OC(C(O)C(O)C5O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H18O7

> <Major_Isotope_Mass>
394.105252916

> <ALogP>
2.0029999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00069

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Hydroxypyrene

> <Precursor_SMILES>
OC1=C2C=CC3=CC=CC4=CC=C(C=C1)C2=C34

> <Precursor_InChI>
InChI=1S/C16H10O/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17H

> <Precursor_InChIKey>
BIJNHUAPTJVVNQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
218.0731

$$$$
BTM00070
  CDK     09212211122D

 23 24  0  0  1  0  0  0  0  0999 V2000
    1.2990    7.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    7.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2990    4.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9652    4.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9736    5.8155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2236    7.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7552    6.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1911    9.8382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8948    9.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5931    9.8288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9002    7.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6033    6.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8910    4.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    3.0695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2066    5.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5106    4.5960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1932    6.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4876    7.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  7 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  5  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H16N2O9/c15-6-7(16)9(11(20)21)23-12(8(6)17)22-5(10(18)19)3-14-2-1-13-4-14/h1-2,4-9,12,15-17H,3H2,(H,18,19)(H,20,21)/t5-,6?,7?,8?,9?,12?/m0/s1

> <InChIKey>
YBPRMHOWRLSPAP-OUMWRCECSA-N

> <SMILES>
O=C(O)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)CN2C=NC=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H16N2O9

> <Major_Isotope_Mass>
332.085580092

> <ALogP>
-2.6694999999999993

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00070

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Imidazolelactic acid

> <Precursor_SMILES>
OC(CN1C=CN=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H8N2O3/c9-5(6(10)11)3-8-2-1-7-4-8/h1-2,4-5,9H,3H2,(H,10,11)/t5-/m0/s1

> <Precursor_InChIKey>
JTYMXXCJQKGGFG-YFKPBYRVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
156.0534

$$$$
BTM00071
  CDK     09212211122D

 23 24  0  0  1  0  0  0  0  0999 V2000
   -2.5579    3.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5579    4.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588    5.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8569    5.2871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8569    6.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1559    4.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4550    5.2871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8221    4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8305    5.7926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0805    7.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6121    6.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402    4.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0455    3.0189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3424    2.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6353    3.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297    2.2461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6487    4.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9528    5.2511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    5.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3392    6.7776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3370    0.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333    0.0089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352    0.0183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  7 11  1  0  0  0  0 
 12  3  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H16N2O9/c15-5(3-14-2-1-13-4-14)11(21)23-12-8(18)6(16)7(17)9(22-12)10(19)20/h1-2,4-9,12,15-18H,3H2,(H,19,20)/t5-,6?,7?,8?,9?,12?/m0/s1

> <InChIKey>
CREDRJSGPUPZAN-OUMWRCECSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)[C@@H](O)CN2C=NC=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H16N2O9

> <Major_Isotope_Mass>
332.085580092

> <ALogP>
-2.827

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00071

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Imidazolelactic acid

> <Precursor_SMILES>
OC(CN1C=CN=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H8N2O3/c9-5(6(10)11)3-8-2-1-7-4-8/h1-2,4-5,9H,3H2,(H,10,11)/t5-/m0/s1

> <Precursor_InChIKey>
JTYMXXCJQKGGFG-YFKPBYRVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
156.0534

$$$$
BTM00072
  CDK     09212211122D

 15 15  0  0  1  0  0  0  0  0999 V2000
   -0.4175    0.7232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7166    1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0156    0.7232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7166    2.9732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0156    3.7232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4175    3.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815    2.9732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486    3.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2570    2.4677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0386    1.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6137    3.7232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3147    2.9732    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2788    1.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3505    1.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  7 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13  5  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H8N2O6S/c9-6(10)5(14-15(11,12)13)3-8-2-1-7-4-8/h1-2,4-5H,3H2,(H,9,10)(H,11,12,13)/t5-/m0/s1

> <InChIKey>
NTCNZLDZYXBFCL-YFKPBYRVSA-N

> <SMILES>
O=C(O)[C@@H](OS(O)(=O)=O)CN1C=NC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H8N2O6S

> <Major_Isotope_Mass>
236.01030697599998

> <ALogP>
-1.0736

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00072

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Imidazolelactic acid

> <Precursor_SMILES>
OC(CN1C=CN=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H8N2O3/c9-5(6(10)11)3-8-2-1-7-4-8/h1-2,4-5,9H,3H2,(H,10,11)/t5-/m0/s1

> <Precursor_InChIKey>
JTYMXXCJQKGGFG-YFKPBYRVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
156.0534

$$$$
BTM00073
  CDK     09212211122D

 15 15  0  0  1  0  0  0  0  0999 V2000
   -1.6646    1.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6646    2.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9636    3.5389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9636    5.0389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2627    2.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5617    3.5389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9288    2.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9372    4.0444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1872    5.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7188    5.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5316    2.7889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325    3.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325    5.0389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9335    2.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656    3.5389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  6 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H11N3O4/c12-6(4-11-2-1-9-5-11)8(15)10-3-7(13)14/h1-2,5-6,12H,3-4H2,(H,10,15)(H,13,14)/t6-/m0/s1

> <InChIKey>
IPSPKIVWBIVWGD-LURJTMIESA-N

> <SMILES>
O=C([C@@H](O)CN1C=NC=C1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H11N3O4

> <Major_Isotope_Mass>
213.074955832

> <ALogP>
-1.8613999999999993

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00073

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Imidazolelactic acid

> <Precursor_SMILES>
OC(CN1C=CN=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H8N2O3/c9-5(6(10)11)3-8-2-1-7-4-8/h1-2,4-5,9H,3H2,(H,10,11)/t5-/m0/s1

> <Precursor_InChIKey>
JTYMXXCJQKGGFG-YFKPBYRVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
156.0534

$$$$
BTM00074
  CDK     09212211122D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -1.0100   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089    2.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9090    3.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9093    5.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2083    5.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6094    5.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096    7.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0105    6.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2078    2.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5071    3.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2074    1.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  1 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
  8 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H15N5O6/c1-17-3-15-9-4(13-2-14-9)10(17)16-11-7(20)5(18)6(19)8(23-11)12(21)22/h2-3,5-8,11,16,18-20H,1H3,(H,21,22)

> <InChIKey>
SATBGIMYTFEGOC-UHFFFAOYSA-N

> <SMILES>
N=1C2=NC=NC2=C(NC3OC(C(O)C(O)C3O)C(O)=O)N(C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H15N5O6

> <Major_Isotope_Mass>
325.1022332

> <ALogP>
-2.0145999999999993

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00074

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Methyladenine

> <Precursor_SMILES>
CN1C=NC2=NC=NC2=C1N

> <Precursor_InChI>
InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3H,7H2,1H3

> <Precursor_InChIKey>
HPZMWTNATZPBIH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
149.0701

$$$$
BTM00075
  CDK     09212211122D

 32 35  0  0  1  0  0  0  0  0999 V2000
    1.3065   -3.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057   -3.0946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8180   -2.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073   -4.5946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1878   -5.0560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7254   -6.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -7.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213   -5.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2410   -0.6305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8733   -1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6560   -0.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7227   -2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3543   -3.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1913   -4.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4002   -5.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504   -7.2280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7885   -5.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0084   -5.9815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9317   -3.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2978   -2.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  1  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  4 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  3 12  1  0  0  0  0 
  9 13  2  0  0  0  0 
  2 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  1 17  1  0  0  0  0 
 17 18  1  1  0  0  0 
 18 19  1  0  0  0  0 
 16 20  1  6  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 20  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H23N5O10/c1-21-3-20-14-6(13(21)18)19-4-22(14)15-10(27)11(5(2-23)30-15)31-17-9(26)7(24)8(25)12(32-17)16(28)29/h3-5,7-12,15,17-18,23-27H,2H2,1H3,(H,28,29)/t5-,7?,8?,9?,10-,11-,12?,15-,17?/m1/s1

> <InChIKey>
SQUWNTCAGGAPQY-GRDHLVPPSA-N

> <SMILES>
O1[C@@H](N2C=3N=CN(C)C(C3N=C2)=N)[C@H](O)[C@@H]([C@H]1CO)OC4OC(C(O)=O)C(C(C4O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H23N5O10

> <Major_Isotope_Mass>
457.144491936

> <ALogP>
-3.373499999999998

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00075

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Methyladenosine

> <Precursor_SMILES>
CN1C=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=N

> <Precursor_InChI>
InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1

> <Precursor_InChIKey>
GFYLSDSUCHVORB-IOSLPCCCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
281.1124

$$$$
BTM00076
  CDK     09212211122D

 32 35  0  0  1  0  0  0  0  0999 V2000
    1.3065   -3.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057   -3.0946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8180   -2.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073   -4.5946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1878   -5.0560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7254   -6.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -7.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213   -5.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6196  -12.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1521  -11.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526   -9.9621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160  -10.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7840   -9.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -9.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2618  -10.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7300   -9.8266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7855  -11.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7826  -12.7012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3101  -11.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390  -13.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  1  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  4 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  3 12  1  0  0  0  0 
  9 13  2  0  0  0  0 
  2 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  1 17  1  0  0  0  0 
 17 18  1  1  0  0  0 
 18 19  1  0  0  0  0 
 16 20  1  6  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 19  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H23N5O10/c1-21-3-20-14-6(13(21)18)19-4-22(14)15-10(26)7(23)5(31-15)2-30-17-11(27)8(24)9(25)12(32-17)16(28)29/h3-5,7-12,15,17-18,23-27H,2H2,1H3,(H,28,29)/t5-,7-,8?,9?,10-,11?,12?,15-,17?/m1/s1

> <InChIKey>
UCQHJPRDBXPJKT-PNWLMSTLSA-N

> <SMILES>
O1[C@@H](N2C=3N=CN(C)C(C3N=C2)=N)[C@H](O)[C@@H]([C@H]1COC4OC(C(O)=O)C(C(C4O)O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H23N5O10

> <Major_Isotope_Mass>
457.144491936

> <ALogP>
-3.373499999999998

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00076

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Methyladenosine

> <Precursor_SMILES>
CN1C=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=N

> <Precursor_InChI>
InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1

> <Precursor_InChIKey>
GFYLSDSUCHVORB-IOSLPCCCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
281.1124

$$$$
BTM00077
  CDK     09212211122D

 32 35  0  0  1  0  0  0  0  0999 V2000
    1.3065   -3.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057   -3.0946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8180   -2.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073   -4.5946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1878   -5.0560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7254   -6.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -7.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213   -5.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2476   -7.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -6.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6632   -7.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7250   -4.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3553   -4.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1892   -2.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3964   -1.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2434   -0.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7859   -2.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0040   -1.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9321   -4.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2996   -4.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  1  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  4 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  3 12  1  0  0  0  0 
  9 13  2  0  0  0  0 
  2 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  1 17  1  0  0  0  0 
 17 18  1  1  0  0  0 
 18 19  1  0  0  0  0 
 16 20  1  6  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 15  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H23N5O10/c1-21-3-20-14-6(13(21)18)19-4-22(14)15-11(7(24)5(2-23)30-15)31-17-10(27)8(25)9(26)12(32-17)16(28)29/h3-5,7-12,15,17-18,23-27H,2H2,1H3,(H,28,29)/t5-,7-,8?,9?,10?,11-,12?,15-,17?/m1/s1

> <InChIKey>
OESCOEWJZJVCSA-FFGVVRLQSA-N

> <SMILES>
O1[C@@H](N2C=3N=CN(C)C(C3N=C2)=N)[C@H](OC4OC(C(O)=O)C(C(C4O)O)O)[C@@H]([C@H]1CO)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H23N5O10

> <Major_Isotope_Mass>
457.144491936

> <ALogP>
-3.373499999999998

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00077

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Methyladenosine

> <Precursor_SMILES>
CN1C=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=N

> <Precursor_InChI>
InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1

> <Precursor_InChIKey>
GFYLSDSUCHVORB-IOSLPCCCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
281.1124

$$$$
BTM00078
  CDK     09212211122D

 24 26  0  0  1  0  0  0  0  0999 V2000
    1.3065   -3.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057   -3.0946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8180   -2.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073   -4.5946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1878   -5.0560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7254   -6.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -7.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213   -5.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723  -10.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -9.0238    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427   -8.3207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452  -10.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  1  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  4 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  3 12  1  0  0  0  0 
  9 13  2  0  0  0  0 
  2 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  1 17  1  0  0  0  0 
 17 18  1  1  0  0  0 
 18 19  1  0  0  0  0 
 16 20  1  6  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  2  0  0  0  0 
 22 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H15N5O7S/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3-5,7-8,11-12,17-18H,2H2,1H3,(H,19,20,21)/t5-,7-,8-,11-/m1/s1

> <InChIKey>
REAXCUXYEBTEHQ-IOSLPCCCSA-N

> <SMILES>
O1[C@@H](N2C=3N=CN(C)C(C3N=C2)=N)[C@H](O)[C@@H]([C@H]1COS(O)(=O)=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H15N5O7S

> <Major_Isotope_Mass>
361.06921882

> <ALogP>
-1.7775999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00078

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Methyladenosine

> <Precursor_SMILES>
CN1C=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=N

> <Precursor_InChI>
InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1

> <Precursor_InChIKey>
GFYLSDSUCHVORB-IOSLPCCCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
281.1124

$$$$
BTM00079
  CDK     09212211122D

 24 26  0  0  1  0  0  0  0  0999 V2000
    1.3065   -3.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057   -3.0946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8180   -2.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073   -4.5946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1878   -5.0560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7254   -6.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -7.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213   -5.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8794   -7.8484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6654   -6.9674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2233   -6.5548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0086   -8.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  1  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  4 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  3 12  1  0  0  0  0 
  9 13  2  0  0  0  0 
  2 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  1 17  1  0  0  0  0 
 17 18  1  1  0  0  0 
 18 19  1  0  0  0  0 
 16 20  1  6  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  2  0  0  0  0 
 22 20  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H15N5O7S/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-7(18)8(5(2-17)22-11)23-24(19,20)21/h3-5,7-8,11-12,17-18H,2H2,1H3,(H,19,20,21)/t5-,7-,8-,11-/m1/s1

> <InChIKey>
IONCMJIIMSYLKM-IOSLPCCCSA-N

> <SMILES>
O1[C@@H](N2C=3N=CN(C)C(C3N=C2)=N)[C@H](O)[C@@H]([C@H]1CO)OS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H15N5O7S

> <Major_Isotope_Mass>
361.06921882

> <ALogP>
-1.7775999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00079

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Methyladenosine

> <Precursor_SMILES>
CN1C=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=N

> <Precursor_InChI>
InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1

> <Precursor_InChIKey>
GFYLSDSUCHVORB-IOSLPCCCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
281.1124

$$$$
BTM00080
  CDK     09212211122D

 24 26  0  0  1  0  0  0  0  0999 V2000
    1.3065   -3.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057   -3.0946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8180   -2.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073   -4.5946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1878   -5.0560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7254   -6.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -7.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213   -5.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4014   -1.9357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1892   -2.8192    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522   -4.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2697   -3.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  1  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  4 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  3 12  1  0  0  0  0 
  9 13  2  0  0  0  0 
  2 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  1 17  1  0  0  0  0 
 17 18  1  1  0  0  0 
 18 19  1  0  0  0  0 
 16 20  1  6  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  2  0  0  0  0 
 22 15  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H15N5O7S/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(23-24(19,20)21)7(18)5(2-17)22-11/h3-5,7-8,11-12,17-18H,2H2,1H3,(H,19,20,21)/t5-,7-,8-,11-/m1/s1

> <InChIKey>
OOYSROLHJCVXAS-IOSLPCCCSA-N

> <SMILES>
O1[C@@H](N2C=3N=CN(C)C(C3N=C2)=N)[C@H](OS(O)(=O)=O)[C@@H]([C@H]1CO)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H15N5O7S

> <Major_Isotope_Mass>
361.06921882

> <ALogP>
-1.7775999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00080

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Methyladenosine

> <Precursor_SMILES>
CN1C=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=N

> <Precursor_InChI>
InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1

> <Precursor_InChIKey>
GFYLSDSUCHVORB-IOSLPCCCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
281.1124

$$$$
BTM00081
  CDK     09212211122D

 16 16  0  0  1  0  0  0  0  0999 V2000
   -0.2002    5.9965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592    4.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    3.6215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6940    2.1299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242    4.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4365    3.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4365    1.8461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    1.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7465    2.5961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    3.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2465    2.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5261    5.0556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3139    4.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4728    2.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9426    4.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7304    3.8968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  6 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H14N4O3/c1-13-4-6(12-5-13)2-7(10)9(16)11-3-8(14)15/h4-5,7H,2-3,10H2,1H3,(H,11,16)(H,14,15)/t7-/m0/s1

> <InChIKey>
ALSIEYMWGJCUOL-ZETCQYMHSA-N

> <SMILES>
O=C([C@@H](N)CC=1N=CN(C1)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H14N4O3

> <Major_Isotope_Mass>
226.10659030799997

> <ALogP>
-1.4868000000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00081

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Methylhistidine

> <Precursor_SMILES>
CN1C=NC(C[C@H](N)C(O)=O)=C1

> <Precursor_InChI>
InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1

> <Precursor_InChIKey>
BRMWTNUJHUMWMS-LURJTMIESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
169.0851

$$$$
BTM00082
  CDK     09212211122D

 32 35  0  0  1  0  0  0  0  0999 V2000
   -1.0100    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3065   -3.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -5.0560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7254   -6.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -7.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073   -4.5946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6057   -3.0946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8180   -2.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213   -5.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2410   -0.6305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8733   -1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6560   -0.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7227   -2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3543   -3.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1913   -4.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4002   -5.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504   -7.2280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7885   -5.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0084   -5.9815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9317   -3.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2978   -2.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  6 10  1  0  0  0  0 
 11 10  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  1  0  0  0 
 14 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 17  1  0  0  0  0 
 17 18  1  6  0  0  0 
 16 19  1  6  0  0  0 
  3 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 19  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H22N4O11/c1-20-3-19-13-6(14(20)27)18-4-21(13)15-10(26)11(5(2-22)30-15)31-17-9(25)7(23)8(24)12(32-17)16(28)29/h3-5,7-12,15,17,22-26H,2H2,1H3,(H,28,29)/t5-,7?,8?,9?,10-,11-,12?,15-,17?/m1/s1

> <InChIKey>
HAYDPVQXBJQOPV-GRDHLVPPSA-N

> <SMILES>
O=C1N(C=NC2=C1N=CN2[C@@H]3O[C@H](CO)[C@H]([C@H]3O)OC4OC(C(O)=O)C(C(C4O)O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H22N4O11

> <Major_Isotope_Mass>
458.128507524

> <ALogP>
-3.1793999999999984

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00082

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Methylinosine

> <Precursor_SMILES>
CN1C=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=O

> <Precursor_InChI>
InChI=1S/C11H14N4O5/c1-14-3-13-9-6(10(14)19)12-4-15(9)11-8(18)7(17)5(2-16)20-11/h3-5,7-8,11,16-18H,2H2,1H3/t5-,7-,8-,11-/m1/s1

> <Precursor_InChIKey>
WJNGQIYEQLPJMN-IOSLPCCCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
282.0964

$$$$
BTM00083
  CDK     09212211122D

 32 35  0  0  1  0  0  0  0  0999 V2000
   -1.0100    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3065   -3.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -5.0560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7254   -6.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -7.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073   -4.5946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6057   -3.0946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8180   -2.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213   -5.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2476   -7.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -6.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6632   -7.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7250   -4.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3553   -4.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1892   -2.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3964   -1.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2434   -0.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7859   -2.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0040   -1.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9321   -4.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2996   -4.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  6 10  1  0  0  0  0 
 11 10  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  1  0  0  0 
 14 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 17  1  0  0  0  0 
 17 18  1  6  0  0  0 
 16 19  1  6  0  0  0 
  3 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 18  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H22N4O11/c1-20-3-19-13-6(14(20)27)18-4-21(13)15-11(7(23)5(2-22)30-15)31-17-10(26)8(24)9(25)12(32-17)16(28)29/h3-5,7-12,15,17,22-26H,2H2,1H3,(H,28,29)/t5-,7-,8?,9?,10?,11-,12?,15-,17?/m1/s1

> <InChIKey>
UHPBBIAURIVXEM-FFGVVRLQSA-N

> <SMILES>
O=C1N(C=NC2=C1N=CN2[C@@H]3O[C@H](CO)[C@H]([C@H]3OC4OC(C(O)=O)C(C(C4O)O)O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H22N4O11

> <Major_Isotope_Mass>
458.128507524

> <ALogP>
-3.1793999999999984

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00083

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Methylinosine

> <Precursor_SMILES>
CN1C=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=O

> <Precursor_InChI>
InChI=1S/C11H14N4O5/c1-14-3-13-9-6(10(14)19)12-4-15(9)11-8(18)7(17)5(2-16)20-11/h3-5,7-8,11,16-18H,2H2,1H3/t5-,7-,8-,11-/m1/s1

> <Precursor_InChIKey>
WJNGQIYEQLPJMN-IOSLPCCCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
282.0964

$$$$
BTM00084
  CDK     09212211122D

 32 35  0  0  1  0  0  0  0  0999 V2000
   -1.0100    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3065   -3.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -5.0560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7254   -6.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -7.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073   -4.5946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6057   -3.0946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8180   -2.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213   -5.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6196  -12.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1521  -11.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526   -9.9621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160  -10.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7840   -9.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -9.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2618  -10.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7300   -9.8266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7855  -11.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7826  -12.7012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3101  -11.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390  -13.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  6 10  1  0  0  0  0 
 11 10  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  1  0  0  0 
 14 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 17  1  0  0  0  0 
 17 18  1  6  0  0  0 
 16 19  1  6  0  0  0 
  3 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 15  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H22N4O11/c1-20-3-19-13-6(14(20)27)18-4-21(13)15-10(25)7(22)5(31-15)2-30-17-11(26)8(23)9(24)12(32-17)16(28)29/h3-5,7-12,15,17,22-26H,2H2,1H3,(H,28,29)/t5-,7-,8?,9?,10-,11?,12?,15-,17?/m1/s1

> <InChIKey>
JVPUVBXIFXZWOD-PNWLMSTLSA-N

> <SMILES>
O=C1N(C=NC2=C1N=CN2[C@@H]3O[C@H](COC4OC(C(O)=O)C(C(C4O)O)O)[C@H]([C@H]3O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H22N4O11

> <Major_Isotope_Mass>
458.128507524

> <ALogP>
-3.1793999999999984

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00084

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Methylinosine

> <Precursor_SMILES>
CN1C=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=O

> <Precursor_InChI>
InChI=1S/C11H14N4O5/c1-14-3-13-9-6(10(14)19)12-4-15(9)11-8(18)7(17)5(2-16)20-11/h3-5,7-8,11,16-18H,2H2,1H3/t5-,7-,8-,11-/m1/s1

> <Precursor_InChIKey>
WJNGQIYEQLPJMN-IOSLPCCCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
282.0964

$$$$
BTM00085
  CDK     09212211122D

 24 26  0  0  1  0  0  0  0  0999 V2000
   -1.0100    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3065   -3.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -5.0560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7254   -6.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -7.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073   -4.5946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6057   -3.0946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8180   -2.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213   -5.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723  -10.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -9.0238    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427   -8.3207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452  -10.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  6 10  1  0  0  0  0 
 11 10  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  1  0  0  0 
 14 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 17  1  0  0  0  0 
 17 18  1  6  0  0  0 
 16 19  1  6  0  0  0 
  3 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  2  0  0  0  0 
 22 15  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H14N4O8S/c1-14-3-13-9-6(10(14)18)12-4-15(9)11-8(17)7(16)5(23-11)2-22-24(19,20)21/h3-5,7-8,11,16-17H,2H2,1H3,(H,19,20,21)/t5-,7-,8-,11-/m1/s1

> <InChIKey>
BLQBQNPGXLDJOJ-IOSLPCCCSA-N

> <SMILES>
O=C1N(C=NC2=C1N=CN2[C@@H]3O[C@H](COS(O)(=O)=O)[C@H]([C@H]3O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H14N4O8S

> <Major_Isotope_Mass>
362.05323440800004

> <ALogP>
-1.5835

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00085

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Methylinosine

> <Precursor_SMILES>
CN1C=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=O

> <Precursor_InChI>
InChI=1S/C11H14N4O5/c1-14-3-13-9-6(10(14)19)12-4-15(9)11-8(18)7(17)5(2-16)20-11/h3-5,7-8,11,16-18H,2H2,1H3/t5-,7-,8-,11-/m1/s1

> <Precursor_InChIKey>
WJNGQIYEQLPJMN-IOSLPCCCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
282.0964

$$$$
BTM00086
  CDK     09212211122D

 24 26  0  0  1  0  0  0  0  0999 V2000
   -1.0100    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3065   -3.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -5.0560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7254   -6.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -7.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073   -4.5946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6057   -3.0946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8180   -2.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213   -5.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8794   -7.8484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6654   -6.9674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2233   -6.5548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0086   -8.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  6 10  1  0  0  0  0 
 11 10  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  1  0  0  0 
 14 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 17  1  0  0  0  0 
 17 18  1  6  0  0  0 
 16 19  1  6  0  0  0 
  3 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  2  0  0  0  0 
 22 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H14N4O8S/c1-14-3-13-9-6(10(14)18)12-4-15(9)11-7(17)8(5(2-16)22-11)23-24(19,20)21/h3-5,7-8,11,16-17H,2H2,1H3,(H,19,20,21)/t5-,7-,8-,11-/m1/s1

> <InChIKey>
XZBYLMIZFNSJKO-IOSLPCCCSA-N

> <SMILES>
O=C1N(C=NC2=C1N=CN2[C@@H]3O[C@H](CO)[C@H]([C@H]3O)OS(O)(=O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H14N4O8S

> <Major_Isotope_Mass>
362.053234408

> <ALogP>
-1.5835

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00086

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Methylinosine

> <Precursor_SMILES>
CN1C=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=O

> <Precursor_InChI>
InChI=1S/C11H14N4O5/c1-14-3-13-9-6(10(14)19)12-4-15(9)11-8(18)7(17)5(2-16)20-11/h3-5,7-8,11,16-18H,2H2,1H3/t5-,7-,8-,11-/m1/s1

> <Precursor_InChIKey>
WJNGQIYEQLPJMN-IOSLPCCCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
282.0964

$$$$
BTM00087
  CDK     09212211122D

 24 26  0  0  1  0  0  0  0  0999 V2000
   -1.0100    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3065   -3.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -5.0560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7254   -6.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -7.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073   -4.5946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6057   -3.0946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8180   -2.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213   -5.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4014   -1.9357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1892   -2.8192    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522   -4.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2697   -3.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  6 10  1  0  0  0  0 
 11 10  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  1  0  0  0 
 14 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 17  1  0  0  0  0 
 17 18  1  6  0  0  0 
 16 19  1  6  0  0  0 
  3 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  2  0  0  0  0 
 22 18  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H14N4O8S/c1-14-3-13-9-6(10(14)18)12-4-15(9)11-8(23-24(19,20)21)7(17)5(2-16)22-11/h3-5,7-8,11,16-17H,2H2,1H3,(H,19,20,21)/t5-,7-,8-,11-/m1/s1

> <InChIKey>
NTWLZQYLLYUNME-IOSLPCCCSA-N

> <SMILES>
O=C1N(C=NC2=C1N=CN2[C@@H]3O[C@H](CO)[C@H]([C@H]3OS(O)(=O)=O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H14N4O8S

> <Major_Isotope_Mass>
362.053234408

> <ALogP>
-1.5835

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00087

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Methylinosine

> <Precursor_SMILES>
CN1C=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=O

> <Precursor_InChI>
InChI=1S/C11H14N4O5/c1-14-3-13-9-6(10(14)19)12-4-15(9)11-8(18)7(17)5(2-16)20-11/h3-5,7-8,11,16-18H,2H2,1H3/t5-,7-,8-,11-/m1/s1

> <Precursor_InChIKey>
WJNGQIYEQLPJMN-IOSLPCCCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
282.0964

$$$$
BTM00088
  CDK     09212211122D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.1800    2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800    1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200    0.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200   -1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800   -1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800   -1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800    0.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200   -1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7200   -1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7200    0.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200    1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790    3.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7964    2.7254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0990    3.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042    4.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4078    5.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8068    5.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8169    7.2254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4842    4.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882    5.7252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3953    2.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6971    3.4616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3899    1.2163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  2  7  2  0  0  0  0 
  4  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
  3 11  2  0  0  0  0 
 12  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H16O7/c17-11-12(18)14(15(20)21)23-16(13(11)19)22-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-14,16-19H,(H,20,21)

> <InChIKey>
KEQWBZWOGRCILF-UHFFFAOYSA-N

> <SMILES>
O(C=1C=2C(C=CC1)=CC=CC2)C3OC(C(O)C(O)C3O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H16O7

> <Major_Isotope_Mass>
320.089602852

> <ALogP>
0.7962000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00088

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Naphthol

> <Precursor_SMILES>
OC1=CC=CC2=CC=CC=C12

> <Precursor_InChI>
InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H

> <Precursor_InChIKey>
KJCVRFUGPWSIIH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
144.0575

$$$$
BTM00089
  CDK     09212211122D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.3147    2.3185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112    3.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128    2.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092    3.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5108    2.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8073    3.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1089    2.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4053    3.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7070    2.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5956    7.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967    6.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975    7.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969    5.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9974    4.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9869    3.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2773    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782    0.8190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955    3.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8970    2.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873    4.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8843    5.3415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  1  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H26O7/c1-2-3-4-5-6-7-8-20-14-11(17)9(15)10(16)12(21-14)13(18)19/h9-12,14-17H,2-8H2,1H3,(H,18,19)

> <InChIKey>
SYLNWYZPTDDGMH-UHFFFAOYSA-N

> <SMILES>
O(CCCCCCCC)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H26O7

> <Major_Isotope_Mass>
306.167853172

> <ALogP>
-3.7700999999999976

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00089

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Octanol

> <Precursor_SMILES>
CCCCCCCCO

> <Precursor_InChI>
InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3

> <Precursor_InChIKey>
KBPLFHHGFOOTCA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
130.1357

$$$$
BTM00090
  CDK     09212211122D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.5981   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -1.1491    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  2  0  0  0  0 
 11  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H18O4S/c1-2-3-4-5-6-7-8-12-13(9,10)11/h2-8H2,1H3,(H,9,10,11)

> <InChIKey>
UZZYXUGECOQHPU-UHFFFAOYSA-N

> <SMILES>
O(CCCCCCCC)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H18O4S

> <Major_Isotope_Mass>
210.09258005599997

> <ALogP>
-2.174200000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00090

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Octanol

> <Precursor_SMILES>
CCCCCCCCO

> <Precursor_InChI>
InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3

> <Precursor_InChIKey>
KBPLFHHGFOOTCA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
130.1357

$$$$
BTM00091
  CDK     09212211122D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.9720    0.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2684    1.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701    0.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    1.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1681    0.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4646    1.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9383    5.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394    4.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402    5.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6396    3.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3401    2.7117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200    0.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209   -1.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9382    1.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2397    0.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9300    2.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2270    3.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H20O7/c1-2-3-4-5-17-11-8(14)6(12)7(13)9(18-11)10(15)16/h6-9,11-14H,2-5H2,1H3,(H,15,16)

> <InChIKey>
WBOZHVZBNFRQEI-UHFFFAOYSA-N

> <SMILES>
O(CCCCC)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H20O7

> <Major_Isotope_Mass>
264.12090298

> <ALogP>
-2.9060999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00091

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Pentanol

> <Precursor_SMILES>
CCCCCO

> <Precursor_InChI>
InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3

> <Precursor_InChIKey>
AMQJEAYHLZJPGS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
88.08881

$$$$
BTM00092
  CDK     09212211122D

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.4952   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7584    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  2  0  0  0  0 
  8  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H12O4S/c1-2-3-4-5-9-10(6,7)8/h2-5H2,1H3,(H,6,7,8)

> <InChIKey>
ZIRHAFGGEBQZKX-UHFFFAOYSA-N

> <SMILES>
O(CCCCC)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H12O4S

> <Major_Isotope_Mass>
168.04562986399998

> <ALogP>
-1.3102

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00092

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Pentanol

> <Precursor_SMILES>
CCCCCO

> <Precursor_InChI>
InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3

> <Precursor_InChIKey>
AMQJEAYHLZJPGS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
88.08881

$$$$
BTM00093
  CDK     09212211122D

 34 38  0  0  1  0  0  0  0  0999 V2000
    4.1153    3.8260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200    1.9400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2200    0.4400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9200   -0.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3800    0.4400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6800   -0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6800   -1.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9800   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -1.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5789   -2.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800    1.9400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9200    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789    2.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500   -0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    3.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1767   -4.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1709   -2.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4866   -1.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7905   -2.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4734   -0.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7679    0.4799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1806    0.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8836   -0.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8781   -1.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1754    1.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4719    2.7173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8738    2.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  1  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  7 13  1  0  0  0  0 
  8 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  5 15  1  6  0  0  0 
  7 16  1  1  0  0  0 
  6 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  3 18  1  0  0  0  0 
 17 19  1  6  0  0  0 
  4 20  1  1  0  0  0 
 20 21  1  0  0  0  0 
  2 21  1  0  0  0  0 
  3 22  1  1  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 11  1  0  0  0  0 
 29 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C25H38O9/c1-24-8-7-12(33-23-20(30)18(28)19(29)21(34-23)22(31)32)9-11(24)3-4-13-14-5-6-16(27)25(14,2)10-15(26)17(13)24/h11-15,17-21,23,26,28-30H,3-10H2,1-2H3,(H,31,32)/t11-,12+,13-,14-,15+,17+,18?,19?,20?,21?,23?,24-,25-/m0/s1

> <InChIKey>
BRPLOVMHAFXVOQ-KFILTTSDSA-N

> <SMILES>
O=C1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@H](OC5OC(C(C(C5O)O)O)C(O)=O)CC4)CC3)C)[C@@H](C2)O)CC1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C25H38O9

> <Major_Isotope_Mass>
482.251582796

> <ALogP>
-2.1722999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00093

> <Reaction>
3-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0157

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
11-Hydroxyandrosterone

> <Precursor_SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)C[C@@H](O)[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)CC[C@]12C

> <Precursor_InChI>
InChI=1S/C19H30O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12+,13-,14-,15+,17+,18-,19-/m0/s1

> <Precursor_InChIKey>
PIXFHVWJOVNKQK-CJWOFWMHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
306.2194

$$$$
BTM00094
  CDK     09212211122D

 26 29  0  0  1  0  0  0  0  0999 V2000
    4.1153    3.8260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200    1.9400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2200    0.4400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9200   -0.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3800    0.4400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6800   -0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6800   -1.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9800   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -1.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5789   -2.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800    1.9400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9200    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789    2.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500   -0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    3.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1770   -2.5606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8781   -1.8104    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9141   -0.6612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8424   -0.6615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  1  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  7 13  1  0  0  0  0 
  8 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  5 15  1  6  0  0  0 
  7 16  1  1  0  0  0 
  6 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  3 18  1  0  0  0  0 
 17 19  1  6  0  0  0 
  4 20  1  1  0  0  0 
 20 21  1  0  0  0  0 
  2 21  1  0  0  0  0 
  3 22  1  1  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  2  0  0  0  0 
 24 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H30O6S/c1-18-8-7-12(25-26(22,23)24)9-11(18)3-4-13-14-5-6-16(21)19(14,2)10-15(20)17(13)18/h11-15,17,20H,3-10H2,1-2H3,(H,22,23,24)/t11-,12+,13-,14-,15+,17+,18-,19-/m0/s1

> <InChIKey>
KHCLVDKEVGLECM-CJWOFWMHSA-N

> <SMILES>
O=C1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@H](OS(O)(=O)=O)CC4)CC3)C)[C@@H](C2)O)CC1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H30O6S

> <Major_Isotope_Mass>
386.17630968

> <ALogP>
-0.576400000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00094

> <Reaction>
3-OH-Sulfation of sterol

> <Reaction_ID>
BTMR0503

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
11-Hydroxyandrosterone

> <Precursor_SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)C[C@@H](O)[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)CC[C@]12C

> <Precursor_InChI>
InChI=1S/C19H30O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12+,13-,14-,15+,17+,18-,19-/m0/s1

> <Precursor_InChIKey>
PIXFHVWJOVNKQK-CJWOFWMHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
306.2194

$$$$
BTM00095
  CDK     09212211122D

 40 44  0  0  1  0  0  0  0  0999 V2000
   -6.8422   -2.6587    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8782   -1.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8066   -1.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5431   -3.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2442   -2.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442   -3.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442   -2.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442   -3.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558   -2.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558   -1.1582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2558   -0.4082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2558    1.0918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6758    1.5518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9722    2.3065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    3.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760    3.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480    4.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5658    0.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6758   -0.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130    2.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558    1.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442    1.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442   -0.4082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6442   -1.1582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6442    0.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442   -0.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2442   -1.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1412   -3.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5648    3.8064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5641    2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8825    1.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1838    2.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8745    0.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1716   -0.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5843   -0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2846    0.0430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2739    1.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5843   -2.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8833   -2.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2852   -2.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
 10  9  1  6  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
 13 15  1  1  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 13 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 11 19  1  1  0  0  0 
 12 20  1  1  0  0  0 
 12 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 23 22  1  1  0  0  0 
 10 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24  7  1  0  0  0  0 
 24 25  1  1  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  5 27  1  0  0  0  0 
  1 28  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 30 37  1  0  0  0  0 
 37 14  1  0  0  0  0 
 35 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 38 40  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C27H40O12S/c1-13(28)27(38-24-21(31)19(29)20(30)22(37-24)23(32)33)11-8-18-16-5-4-14-12-15(39-40(34,35)36)6-9-25(14,2)17(16)7-10-26(18,27)3/h4,15-22,24,29-31H,5-12H2,1-3H3,(H,32,33)(H,34,35,36)/t15?,16-,17+,18+,19?,20?,21?,22?,24?,25+,26+,27+/m1/s1

> <InChIKey>
ZGHSZXAKWBOOKO-XZGFVMSWSA-N

> <SMILES>
S(=O)(=O)(OC1CC2=CC[C@H]3[C@H]4[C@]([C@@](OC5OC(C(C(C5O)O)O)C(O)=O)(C(=O)C)CC4)(C)CC[C@@H]3[C@@]2(C)CC1)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C27H40O12S

> <Major_Isotope_Mass>
588.22404772

> <ALogP>
-2.033000000000004

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00095

> <Reaction>
17-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0163

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
17-Hydroxypregnenolone sulfate

> <Precursor_SMILES>
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4CC(CC[C@]4(C)[C@H]3CC[C@]12C)OS(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C21H32O6S/c1-13(22)21(23)11-8-18-16-5-4-14-12-15(27-28(24,25)26)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23H,5-12H2,1-3H3,(H,24,25,26)/t15?,16-,17+,18+,19+,20+,21+/m1/s1

> <Precursor_InChIKey>
OMOKWYAQVYBHMG-QUPIPBJSSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
412.1919

$$$$
BTM00096
  CDK     09212211122D

 32 36  0  0  1  0  0  0  0  0999 V2000
   -5.6089   -2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    0.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8900   -0.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1800    0.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1800    1.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6100    2.1700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0736    3.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3365    3.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2067   -4.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2009   -2.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5166   -2.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8205   -2.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5034   -0.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7979    0.2399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2106    0.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9136   -0.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9081   -2.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2054    1.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5019    2.4773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9038    2.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  8 13  1  1  0  0  0 
  9 14  1  1  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6 16  1  1  0  0  0 
  7 17  1  6  0  0  0 
 17 18  1  0  0  0  0 
  4 18  1  0  0  0  0 
  5 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
  2 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29  1  1  0  0  0  0 
 27 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17-,18?,19?,20?,21?,23?,24+/m1/s1

> <InChIKey>
MUOHJTRCBBDUOW-AOASJULUSA-N

> <SMILES>
O(C1=CC2=C([C@@H]3[C@H]([C@H]4[C@]([C@H](O)CC4)(C)CC3)CC2)C=C1)C5OC(C(C(C5O)O)O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H32O8

> <Major_Isotope_Mass>
448.209717984

> <ALogP>
-0.43339999999999645

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00096

> <Reaction>
3-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0158

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
17alpha-Estradiol

> <Precursor_SMILES>
C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4)[C@@H]1CC[C@H]2O

> <Precursor_InChI>
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1

> <Precursor_InChIKey>
VOXZDWNPVJITMN-SFFUCWETSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
272.1776

$$$$
BTM00097
  CDK     09212211122D

 32 36  0  0  1  0  0  0  0  0999 V2000
   -5.6089   -2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    0.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8900   -0.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1800    0.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1800    1.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6100    2.1700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0736    3.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3365    3.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0070    6.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0061    5.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4975    5.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9707    7.0570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    4.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9642    4.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0297    3.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5605    2.7837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5408    3.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0294    1.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4977    2.2783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5607    0.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  8 13  1  1  0  0  0 
  9 14  1  1  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6 16  1  1  0  0  0 
  7 17  1  6  0  0  0 
 17 18  1  0  0  0  0 
  4 18  1  0  0  0  0 
  5 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
  2 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 11  1  0  0  0  0 
 27 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17-,18?,19?,20?,21?,23?,24+/m1/s1

> <InChIKey>
MTKNDAQYHASLID-AOASJULUSA-N

> <SMILES>
OC1=CC2=C([C@@H]3[C@H]([C@H]4[C@]([C@H](OC5OC(C(C(C5O)O)O)C(O)=O)CC4)(C)CC3)CC2)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H32O8

> <Major_Isotope_Mass>
448.209717984

> <ALogP>
-0.2758999999999965

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00097

> <Reaction>
17-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0163

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
17alpha-Estradiol

> <Precursor_SMILES>
C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4)[C@@H]1CC[C@H]2O

> <Precursor_InChI>
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1

> <Precursor_InChIKey>
VOXZDWNPVJITMN-SFFUCWETSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
272.1776

$$$$
BTM00097
  CDK     09212211122D

 32 36  0  0  1  0  0  0  0  0999 V2000
   -5.6089   -2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    0.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8900   -0.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1800    0.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1800    1.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6100    2.1700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0736    3.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3365    3.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0070    6.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0061    5.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4975    5.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9707    7.0570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    4.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9642    4.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0297    3.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5605    2.7837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5408    3.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0294    1.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4977    2.2783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5607    0.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  8 13  1  1  0  0  0 
  9 14  1  1  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6 16  1  1  0  0  0 
  7 17  1  6  0  0  0 
 17 18  1  0  0  0  0 
  4 18  1  0  0  0  0 
  5 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
  2 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 11  1  0  0  0  0 
 27 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17-,18?,19?,20?,21?,23?,24+/m1/s1

> <InChIKey>
MTKNDAQYHASLID-AOASJULUSA-N

> <SMILES>
OC1=CC2=C([C@@H]3[C@H]([C@H]4[C@]([C@H](OC5OC(C(C(C5O)O)O)C(O)=O)CC4)(C)CC3)CC2)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H32O8

> <Major_Isotope_Mass>
448.209717984

> <ALogP>
-0.2758999999999965

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00097

> <Reaction>
17-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0164

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
17alpha-Estradiol

> <Precursor_SMILES>
C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4)[C@@H]1CC[C@H]2O

> <Precursor_InChI>
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1

> <Precursor_InChIKey>
VOXZDWNPVJITMN-SFFUCWETSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
272.1776

$$$$
BTM00098
  CDK     09212211122D

 24 27  0  0  1  0  0  0  0  0999 V2000
   -5.6089   -2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    0.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8900   -0.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1800    0.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1800    1.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6100    2.1700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0736    3.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3365    3.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2070   -2.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9081   -2.0504    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9441   -0.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8724   -0.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  8 13  1  1  0  0  0 
  9 14  1  1  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6 16  1  1  0  0  0 
  7 17  1  6  0  0  0 
 17 18  1  0  0  0  0 
  4 18  1  0  0  0  0 
  5 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
  2 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  2  0  0  0  0 
 22  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H24O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,17-,18+/m1/s1

> <InChIKey>
QZIGLSSUDXBTLJ-SFFUCWETSA-N

> <SMILES>
O(C1=CC2=C([C@@H]3[C@H]([C@H]4[C@]([C@H](O)CC4)(C)CC3)CC2)C=C1)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H24O5S

> <Major_Isotope_Mass>
352.13444486799995

> <ALogP>
0.9759999999999978

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00098

> <Reaction>
3-O-Sulfation of phenolic hydroxysteroid

> <Reaction_ID>
BTMR0512

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
17alpha-Estradiol

> <Precursor_SMILES>
C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4)[C@@H]1CC[C@H]2O

> <Precursor_InChI>
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1

> <Precursor_InChIKey>
VOXZDWNPVJITMN-SFFUCWETSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
272.1776

$$$$
BTM00099
  CDK     09212211122D

 34 38  0  0  1  0  0  0  0  0999 V2000
   -5.6332   -3.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343   -2.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0343   -3.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343   -2.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343   -1.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343   -0.3783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8657   -1.1283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1657   -0.3783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1657    1.1217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5957    1.5917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8956    2.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7884    3.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1767    4.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4757    0.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5957   -0.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197    2.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657    1.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343    1.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657   -2.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343   -3.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0343   -0.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343   -1.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2310   -4.8694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2252   -3.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5408   -2.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8448   -3.3434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5277   -1.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8222   -0.3384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2349   -0.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9378   -1.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9324   -2.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2297    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5261    1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9281    1.8901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  6  0  0  0 
 12 13  3  0  0  0  0 
 10 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  8 15  1  1  0  0  0 
  9 16  1  1  0  0  0 
  9 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6 18  1  1  0  0  0 
  7 19  1  6  0  0  0 
 19 20  1  0  0  0  0 
  4 20  1  0  0  0  0 
  5 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
  2 22  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31  1  1  0  0  0  0 
 29 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H32O8/c1-3-26(32)11-9-18-17-6-4-13-12-14(5-7-15(13)16(17)8-10-25(18,26)2)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h1,5,7,12,16-22,24,27-29,32H,4,6,8-11H2,2H3,(H,30,31)/t16-,17-,18+,19?,20?,21?,22?,24?,25+,26+/m1/s1

> <InChIKey>
DYBBEZHAELJFKW-ZLJBKAMKSA-N

> <SMILES>
O(C1=CC2=C([C@@H]3[C@H]([C@H]4[C@]([C@](O)(C#C)CC4)(C)CC3)CC2)C=C1)C5OC(C(C(C5O)O)O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H32O8

> <Major_Isotope_Mass>
472.209717984

> <ALogP>
0.640600000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00099

> <Reaction>
3-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0158

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
17alpha-Ethinylestradiol

> <Precursor_SMILES>
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3

> <Precursor_InChI>
InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1

> <Precursor_InChIKey>
BFPYWIDHMRZLRN-SLHNCBLASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
296.1776

$$$$
BTM00100
  CDK     09212211122D

 34 38  0  0  1  0  0  0  0  0999 V2000
   -5.6332   -3.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343   -2.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0343   -3.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343   -2.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343   -1.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343   -0.3783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8657   -1.1283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1657   -0.3783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1657    1.1217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5957    1.5917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8956    2.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7884    3.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1767    4.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4757    0.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5957   -0.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197    2.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657    1.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343    1.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657   -2.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343   -3.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0343   -0.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343   -1.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4954    3.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4876    2.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8022    1.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1072    2.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7871    0.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0806   -0.7067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4933   -0.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1973    0.0705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938    1.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4862   -2.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7816   -2.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1836   -2.9301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  6  0  0  0 
 12 13  3  0  0  0  0 
 10 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  8 15  1  1  0  0  0 
  9 16  1  1  0  0  0 
  9 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6 18  1  1  0  0  0 
  7 19  1  6  0  0  0 
 19 20  1  0  0  0  0 
  4 20  1  0  0  0  0 
  5 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
  2 22  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 11  1  0  0  0  0 
 29 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H32O8/c1-3-26(34-24-21(30)19(28)20(29)22(33-24)23(31)32)11-9-18-17-6-4-13-12-14(27)5-7-15(13)16(17)8-10-25(18,26)2/h1,5,7,12,16-22,24,27-30H,4,6,8-11H2,2H3,(H,31,32)/t16-,17-,18+,19?,20?,21?,22?,24?,25+,26+/m1/s1

> <InChIKey>
SQQXJBRONRGLRT-ZLJBKAMKSA-N

> <SMILES>
OC1=CC2=C([C@@H]3[C@H]([C@H]4[C@]([C@](OC5OC(C(C(C5O)O)O)C(O)=O)(C#C)CC4)(C)CC3)CC2)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H32O8

> <Major_Isotope_Mass>
472.209717984

> <ALogP>
0.7981000000000018

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00100

> <Reaction>
17-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0163

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
17alpha-Ethinylestradiol

> <Precursor_SMILES>
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3

> <Precursor_InChI>
InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1

> <Precursor_InChIKey>
BFPYWIDHMRZLRN-SLHNCBLASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
296.1776

$$$$
BTM00100
  CDK     09212211122D

 34 38  0  0  1  0  0  0  0  0999 V2000
   -5.6332   -3.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343   -2.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0343   -3.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343   -2.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343   -1.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343   -0.3783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8657   -1.1283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1657   -0.3783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1657    1.1217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5957    1.5917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8956    2.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7884    3.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1767    4.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4757    0.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5957   -0.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197    2.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657    1.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343    1.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657   -2.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343   -3.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0343   -0.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343   -1.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4954    3.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4876    2.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8022    1.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1072    2.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7871    0.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0806   -0.7067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4933   -0.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1973    0.0705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938    1.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4862   -2.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7816   -2.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1836   -2.9301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  6  0  0  0 
 12 13  3  0  0  0  0 
 10 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  8 15  1  1  0  0  0 
  9 16  1  1  0  0  0 
  9 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6 18  1  1  0  0  0 
  7 19  1  6  0  0  0 
 19 20  1  0  0  0  0 
  4 20  1  0  0  0  0 
  5 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
  2 22  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 11  1  0  0  0  0 
 29 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H32O8/c1-3-26(34-24-21(30)19(28)20(29)22(33-24)23(31)32)11-9-18-17-6-4-13-12-14(27)5-7-15(13)16(17)8-10-25(18,26)2/h1,5,7,12,16-22,24,27-30H,4,6,8-11H2,2H3,(H,31,32)/t16-,17-,18+,19?,20?,21?,22?,24?,25+,26+/m1/s1

> <InChIKey>
SQQXJBRONRGLRT-ZLJBKAMKSA-N

> <SMILES>
OC1=CC2=C([C@@H]3[C@H]([C@H]4[C@]([C@](OC5OC(C(C(C5O)O)O)C(O)=O)(C#C)CC4)(C)CC3)CC2)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H32O8

> <Major_Isotope_Mass>
472.209717984

> <ALogP>
0.7981000000000018

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00100

> <Reaction>
17-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0164

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
17alpha-Ethinylestradiol

> <Precursor_SMILES>
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3

> <Precursor_InChI>
InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1

> <Precursor_InChIKey>
BFPYWIDHMRZLRN-SLHNCBLASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
296.1776

$$$$
BTM00101
  CDK     09212211122D

 26 29  0  0  1  0  0  0  0  0999 V2000
   -5.6332   -3.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343   -2.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0343   -3.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343   -2.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343   -1.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343   -0.3783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8657   -1.1283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1657   -0.3783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1657    1.1217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5957    1.5917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8956    2.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7884    3.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1767    4.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4757    0.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5957   -0.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197    2.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657    1.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343    1.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657   -2.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343   -3.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0343   -0.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343   -1.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2313   -3.3789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9324   -2.6287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9684   -1.4795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8967   -1.4798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  6  0  0  0 
 12 13  3  0  0  0  0 
 10 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  8 15  1  1  0  0  0 
  9 16  1  1  0  0  0 
  9 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6 18  1  1  0  0  0 
  7 19  1  6  0  0  0 
 19 20  1  0  0  0  0 
  4 20  1  0  0  0  0 
  5 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
  2 22  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  2  0  0  0  0 
 24  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H24O5S/c1-3-20(21)11-9-18-17-6-4-13-12-14(25-26(22,23)24)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21H,4,6,8-11H2,2H3,(H,22,23,24)/t16-,17-,18+,19+,20+/m1/s1

> <InChIKey>
WLGIWVFFGMPRLM-SLHNCBLASA-N

> <SMILES>
O(C1=CC2=C([C@@H]3[C@H]([C@H]4[C@]([C@](O)(C#C)CC4)(C)CC3)CC2)C=C1)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H24O5S

> <Major_Isotope_Mass>
376.13444486799995

> <ALogP>
2.049999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00101

> <Reaction>
3-O-Sulfation of phenolic hydroxysteroid

> <Reaction_ID>
BTMR0512

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
17alpha-Ethinylestradiol

> <Precursor_SMILES>
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3

> <Precursor_InChI>
InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1

> <Precursor_InChIKey>
BFPYWIDHMRZLRN-SLHNCBLASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
296.1776

$$$$
BTM00102
  CDK     09212211122D

 36 40  0  0  1  0  0  0  0  0999 V2000
   -5.5431   -3.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2442   -2.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442   -3.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442   -2.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442   -1.1582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3442   -0.4082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9558   -1.1582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2558   -0.4082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2558    1.0918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6758    1.5518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9722    2.3065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    3.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760    3.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480    4.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5658    0.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6758   -0.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130    2.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558    1.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442    1.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558   -2.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442   -3.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442    0.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442   -0.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2442   -1.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5648    3.8064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5641    2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8825    1.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1838    2.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8745    0.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1716   -0.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5843   -0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2846    0.0430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2739    1.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5843   -2.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8833   -2.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2852   -2.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  5  4  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  1  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 10 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  8 16  1  1  0  0  0 
  9 17  1  1  0  0  0 
  9 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
  6 19  1  1  0  0  0 
  7 20  1  6  0  0  0 
 20 21  1  0  0  0  0 
  4 21  1  0  0  0  0 
  5 22  1  1  0  0  0 
  5 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2 24  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 26 33  1  0  0  0  0 
 33 11  1  0  0  0  0 
 31 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C27H38O9/c1-13(28)27(36-24-21(32)19(30)20(31)22(35-24)23(33)34)11-8-18-16-5-4-14-12-15(29)6-9-25(14,2)17(16)7-10-26(18,27)3/h12,16-22,24,30-32H,4-11H2,1-3H3,(H,33,34)/t16-,17+,18+,19?,20?,21?,22?,24?,25+,26+,27+/m1/s1

> <InChIKey>
GQIJHVMDBFFFSW-OWDQQWMRSA-N

> <SMILES>
O=C1C=C2[C@]([C@@H]3[C@H]([C@H]4[C@]([C@@](OC5OC(C(C(C5O)O)O)C(O)=O)(C(=O)C)CC4)(C)CC3)CC2)(C)CC1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C27H38O9

> <Major_Isotope_Mass>
506.251582796

> <ALogP>
-1.3280000000000054

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00102

> <Reaction>
17-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0163

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
17alpha-Hydroxyprogesterone

> <Precursor_SMILES>
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <Precursor_InChI>
InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1

> <Precursor_InChIKey>
DBPWSSGDRRHUNT-CEGNMAFCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
330.2194

$$$$
BTM00103
  CDK     09212211122D

 32 36  0  0  1  0  0  0  0  0999 V2000
   -5.6089   -2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    0.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8900   -0.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1800    0.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1800    1.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6100    2.1700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0736    3.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3365    3.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2067   -4.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2009   -2.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5166   -2.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8205   -2.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5034   -0.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7979    0.2399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2106    0.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9136   -0.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9081   -2.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2054    1.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5019    2.4773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9038    2.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  8 13  1  1  0  0  0 
  9 14  1  1  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6 16  1  1  0  0  0 
  7 17  1  6  0  0  0 
 17 18  1  0  0  0  0 
  4 18  1  0  0  0  0 
  5 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
  2 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29  1  1  0  0  0  0 
 27 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18?,19?,20?,21?,23?,24+/m1/s1

> <InChIKey>
MUOHJTRCBBDUOW-ISHLPFNRSA-N

> <SMILES>
O(C1=CC2=C([C@@H]3[C@H]([C@H]4[C@]([C@@H](O)CC4)(C)CC3)CC2)C=C1)C5OC(C(C(C5O)O)O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H32O8

> <Major_Isotope_Mass>
448.209717984

> <ALogP>
-0.43339999999999645

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00103

> <Reaction>
3-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0158

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
17beta-Estradiol

> <Precursor_SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3CC[C@@]21[H]

> <Precursor_InChI>
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1

> <Precursor_InChIKey>
VOXZDWNPVJITMN-ZBRFXRBCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
272.1776

$$$$
BTM00104
  CDK     09212211122D

 32 36  0  0  1  0  0  0  0  0999 V2000
   -5.6089   -2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    0.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8900   -0.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1800    0.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1800    1.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6100    2.1700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0736    3.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3365    3.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0070    6.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0061    5.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4975    5.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9707    7.0570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    4.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9642    4.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0297    3.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5605    2.7837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5408    3.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0294    1.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4977    2.2783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5607    0.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  8 13  1  1  0  0  0 
  9 14  1  1  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6 16  1  1  0  0  0 
  7 17  1  6  0  0  0 
 17 18  1  0  0  0  0 
  4 18  1  0  0  0  0 
  5 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
  2 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 11  1  0  0  0  0 
 27 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18?,19?,20?,21?,23?,24+/m1/s1

> <InChIKey>
MTKNDAQYHASLID-ISHLPFNRSA-N

> <SMILES>
OC1=CC2=C([C@@H]3[C@H]([C@H]4[C@]([C@@H](OC5OC(C(C(C5O)O)O)C(O)=O)CC4)(C)CC3)CC2)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H32O8

> <Major_Isotope_Mass>
448.209717984

> <ALogP>
-0.2758999999999965

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00104

> <Reaction>
17-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0163

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
17beta-Estradiol

> <Precursor_SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3CC[C@@]21[H]

> <Precursor_InChI>
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1

> <Precursor_InChIKey>
VOXZDWNPVJITMN-ZBRFXRBCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
272.1776

$$$$
BTM00104
  CDK     09212211122D

 32 36  0  0  1  0  0  0  0  0999 V2000
   -5.6089   -2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    0.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8900   -0.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1800    0.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1800    1.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6100    2.1700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0736    3.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3365    3.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0070    6.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0061    5.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4975    5.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9707    7.0570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    4.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9642    4.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0297    3.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5605    2.7837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5408    3.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0294    1.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4977    2.2783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5607    0.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  8 13  1  1  0  0  0 
  9 14  1  1  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6 16  1  1  0  0  0 
  7 17  1  6  0  0  0 
 17 18  1  0  0  0  0 
  4 18  1  0  0  0  0 
  5 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
  2 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 11  1  0  0  0  0 
 27 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18?,19?,20?,21?,23?,24+/m1/s1

> <InChIKey>
MTKNDAQYHASLID-ISHLPFNRSA-N

> <SMILES>
OC1=CC2=C([C@@H]3[C@H]([C@H]4[C@]([C@@H](OC5OC(C(C(C5O)O)O)C(O)=O)CC4)(C)CC3)CC2)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H32O8

> <Major_Isotope_Mass>
448.209717984

> <ALogP>
-0.2758999999999965

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00104

> <Reaction>
17-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0164

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
17beta-Estradiol

> <Precursor_SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3CC[C@@]21[H]

> <Precursor_InChI>
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1

> <Precursor_InChIKey>
VOXZDWNPVJITMN-ZBRFXRBCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
272.1776

$$$$
BTM00105
  CDK     09212211122D

 24 27  0  0  1  0  0  0  0  0999 V2000
   -5.6089   -2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    0.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8900   -0.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1800    0.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1800    1.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6100    2.1700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0736    3.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3365    3.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2070   -2.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9081   -2.0504    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9441   -0.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8724   -0.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  8 13  1  1  0  0  0 
  9 14  1  1  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6 16  1  1  0  0  0 
  7 17  1  6  0  0  0 
 17 18  1  0  0  0  0 
  4 18  1  0  0  0  0 
  5 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
  2 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  2  0  0  0  0 
 22  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H24O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,17+,18+/m1/s1

> <InChIKey>
QZIGLSSUDXBTLJ-ZBRFXRBCSA-N

> <SMILES>
O(C1=CC2=C([C@@H]3[C@H]([C@H]4[C@]([C@@H](O)CC4)(C)CC3)CC2)C=C1)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H24O5S

> <Major_Isotope_Mass>
352.134444868

> <ALogP>
0.9759999999999978

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00105

> <Reaction>
3-O-Sulfation of phenolic hydroxysteroid

> <Reaction_ID>
BTMR0512

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
17beta-Estradiol

> <Precursor_SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3CC[C@@]21[H]

> <Precursor_InChI>
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1

> <Precursor_InChIKey>
VOXZDWNPVJITMN-ZBRFXRBCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
272.1776

$$$$
BTM00106
  CDK     09212211122D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.9050    4.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4366    2.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9684    2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0800    0.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   -1.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200    1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -1.4800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3247    2.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8553    2.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3818    1.0321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8594    3.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3892    3.2756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3733    4.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    5.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    6.9398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3358    6.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8138    7.5441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3296    4.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7997    5.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
  6 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  4 12  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  1  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H19NO7/c18-11-12(19)14(15(21)22)24-16(13(11)20)23-6-5-8-7-17-10-4-2-1-3-9(8)10/h1-4,7,11-14,16-20H,5-6H2,(H,21,22)

> <InChIKey>
WCNSJZNWZROGMC-UHFFFAOYSA-N

> <SMILES>
O(CCC=1C2=C(C=CC=C2)NC1)C3OC(C(O)=O)C(C(C3O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H19NO7

> <Major_Isotope_Mass>
337.11615194800004

> <ALogP>
0.002500000000000613

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00106

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1H-Indole-3-ethanol

> <Precursor_SMILES>
OCCC1=CNC2=CC=CC=C12

> <Precursor_InChI>
InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2

> <Precursor_InChIKey>
MBBOMCVGYCRMEA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
161.0840

$$$$
BTM00107
  CDK     09212211122D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.9050    4.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4366    2.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9684    2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0800    0.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   -1.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200    1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -1.4800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8416    5.8288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3733    4.4038    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4205    2.9045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8580    4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
  6 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  4 12  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H11NO4S/c12-16(13,14)15-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11H,5-6H2,(H,12,13,14)

> <InChIKey>
ZKYSNCMGMJPDSP-UHFFFAOYSA-N

> <SMILES>
O(CCC=1C2=C(C=CC=C2)NC1)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H11NO4S

> <Major_Isotope_Mass>
241.040878832

> <ALogP>
1.5983999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00107

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
1H-Indole-3-ethanol

> <Precursor_SMILES>
OCCC1=CNC2=CC=CC=C12

> <Precursor_InChI>
InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2

> <Precursor_InChIKey>
MBBOMCVGYCRMEA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
161.0840

$$$$
BTM00108
  CDK     09212211122D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.9051    5.2150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9050    4.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3733    4.4038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4366    2.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9684    2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0800    0.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   -1.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200    1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -1.4800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8416    5.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3266    6.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8006    7.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8112    8.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2884   10.1047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    8.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422    9.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    6.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3827    6.6419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2700    7.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7435    9.2934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2659    6.7484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  7 12  1  0  0  0  0 
  8 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  6 14  2  0  0  0  0 
 15  3  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H19NO8/c19-11(6-5-8-7-18-10-4-2-1-3-9(8)10)25-17-14(22)12(20)13(21)15(26-17)16(23)24/h1-4,7,12-15,17-18,20-22H,5-6H2,(H,23,24)

> <InChIKey>
CIARTYDHPVBKMY-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCC=2C3=C(C=CC=C3)NC2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H19NO8

> <Major_Isotope_Mass>
365.11106656800007

> <ALogP>
-0.10449999999999987

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00108

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1H-Indole-3-propanoic acid

> <Precursor_SMILES>
OC(=O)CCC1=CNC2=CC=CC=C12

> <Precursor_InChI>
InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)

> <Precursor_InChIKey>
GOLXRNDWAUTYKT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
189.0789

$$$$
BTM00109
  CDK     09212211122D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.9051    5.2150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9050    4.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4366    2.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9684    2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0800    0.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   -1.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200    1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -1.4800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7783    7.5607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3099    6.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3098    5.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8416    5.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3733    4.4038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  6 11  1  0  0  0  0 
  7 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  5 13  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H14N2O3/c16-12(15-8-13(17)18)6-5-9-7-14-11-4-2-1-3-10(9)11/h1-4,7,14H,5-6,8H2,(H,15,16)(H,17,18)

> <InChIKey>
WPZHLFMFBBIAFZ-UHFFFAOYSA-N

> <SMILES>
O=C(CCC=1C2=C(C=CC=C2)NC1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H14N2O3

> <Major_Isotope_Mass>
246.10044230799997

> <ALogP>
0.8611000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00109

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
1H-Indole-3-propanoic acid

> <Precursor_SMILES>
OC(=O)CCC1=CNC2=CC=CC=C12

> <Precursor_InChI>
InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)

> <Precursor_InChIKey>
GOLXRNDWAUTYKT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
189.0789

$$$$
BTM00110
  CDK     09212211122D

 42 45  0  0  1  0  0  0  0  0999 V2000
    7.5495   10.3066    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.1663    8.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9135    9.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0254    7.6956    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.6422    6.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7860    6.8507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8979    5.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585    4.5100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6185    3.0085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.5995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6600    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -2.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344    3.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551    5.0184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8388    6.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4791    8.0656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4376   11.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0862   12.4534    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.6798   11.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9742   13.9492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5936   12.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0032   10.6766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3652   10.4502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9104   10.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8666   11.1622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993    8.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0437    8.2766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3826    6.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6540    5.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2436    4.3065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1309    6.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1781    5.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5359    7.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9899    7.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  8  7  1  1  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 12 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 11 19  1  0  0  0  0 
 16 20  1  0  0  0  0 
 10 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  8 22  1  0  0  0  0 
 22 23  1  6  0  0  0 
  4 24  1  0  0  0  0 
  1 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 26 29  1  0  0  0  0 
  1 30  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 23  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  1  0  0  0  0 
 34 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H24N5O18P3/c17-13-8-14(19-3-18-13)21(4-20-8)7-1-5(36-16-11(24)9(22)10(23)12(37-16)15(25)26)6(35-7)2-34-41(30,31)39-42(32,33)38-40(27,28)29/h3-7,9-12,16,22-24H,1-2H2,(H,25,26)(H,30,31)(H,32,33)(H2,17,18,19)(H2,27,28,29)/t5-,6+,7+,9?,10?,11?,12?,16?/m0/s1

> <InChIKey>
IPJCAHYPZSGJEY-NNZXSZLFSA-N

> <SMILES>
P(=O)(OP(=O)(OC[C@H]1O[C@@H](N2C3=NC=NC(=C3N=C2)N)C[C@@H]1OC4OC(C(O)=O)C(C(C4O)O)O)O)(OP(=O)(O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H24N5O18P3

> <Major_Isotope_Mass>
667.0329188180001

> <ALogP>
-4.0197

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00110

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2'-Deoxyadenosine triphosphate

> <Precursor_SMILES>
NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1

> <Precursor_InChI>
InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1

> <Precursor_InChIKey>
SUYVUBYJARFZHO-RRKCRQDMSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
491.0008

$$$$
BTM00111
  CDK     09212211122D

 42 45  0  0  1  0  0  0  0  0999 V2000
    7.1529   10.0363    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.7697    8.6689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9135    9.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0254    7.6956    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.6190    6.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3768    7.0446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4887    5.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8401    4.8979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1032    3.4190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5933    3.2297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3105    1.9123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8336    1.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9862    2.6791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3364    2.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6022    0.6773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4861   -0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0613    0.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7286   -0.4620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6516    0.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7644   -1.7130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2389    4.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1522    5.6095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3494    7.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5329    7.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0409   11.5321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6896   12.1830    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.2832   10.7391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5776   13.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1970   12.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6065   10.4063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1800   -2.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4587   -3.6837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8749   -4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0124   -3.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4280   -3.6988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7337   -1.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8712   -0.7503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3175   -1.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0397    0.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1527   -5.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5682   -6.1511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0150   -6.6323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  8  7  1  6  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 12 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 11 19  1  0  0  0  0 
 16 20  1  0  0  0  0 
 10 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  8 22  1  0  0  0  0 
 22 23  1  1  0  0  0 
  4 24  1  0  0  0  0 
  1 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 26 29  1  0  0  0  0 
  1 30  1  0  0  0  0 
 20 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  1  0  0  0  0 
 31 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 33 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 40 42  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H24N5O18P3/c22-5-1-7(36-6(5)2-35-41(31,32)39-42(33,34)38-40(28,29)30)21-4-19-8-13(17-3-18-14(8)21)20-15-11(25)9(23)10(24)12(37-15)16(26)27/h3-7,9-12,15,22-25H,1-2H2,(H,26,27)(H,31,32)(H,33,34)(H,17,18,20)(H2,28,29,30)/t5-,6+,7+,9?,10?,11?,12?,15?/m0/s1

> <InChIKey>
DUKKYIRLAGDEKK-LITCBGEWSA-N

> <SMILES>
P(=O)(OP(=O)(OC[C@H]1O[C@@H](N2C3=NC=NC(=C3N=C2)NC4OC(C(O)C(O)C4O)C(O)=O)C[C@@H]1O)O)(OP(=O)(O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H24N5O18P3

> <Major_Isotope_Mass>
667.032918818

> <ALogP>
-3.8728999999999996

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00111

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2'-Deoxyadenosine triphosphate

> <Precursor_SMILES>
NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1

> <Precursor_InChI>
InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1

> <Precursor_InChIKey>
SUYVUBYJARFZHO-RRKCRQDMSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
491.0008

$$$$
BTM00112
  CDK     09212211122D

 34 36  0  0  1  0  0  0  0  0999 V2000
    4.5621    9.8424    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1557    8.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9135    9.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0254    7.6956    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.6422    6.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7860    6.8507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8979    5.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585    4.5100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6185    3.0085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.5995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6600    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -2.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344    3.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551    5.0184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8388    6.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4791    8.0656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4501   11.3382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6896   12.1830    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.3064   10.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5776   13.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1432   12.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0695    9.9919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336    8.2606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3826    6.8195    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1088    6.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2809    5.3230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  8  7  1  1  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 12 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 11 19  1  0  0  0  0 
 16 20  1  0  0  0  0 
 10 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  8 22  1  0  0  0  0 
 22 23  1  6  0  0  0 
  4 24  1  0  0  0  0 
  1 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 26 29  1  0  0  0  0 
  1 30  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  2  0  0  0  0 
 32 23  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H16N5O15P3S/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(28-34(23,24)25)6(27-7)2-26-32(19,20)30-33(21,22)29-31(16,17)18/h3-7H,1-2H2,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18)(H,23,24,25)/t5-,6+,7+/m0/s1

> <InChIKey>
FTFIZMGPKLXZDN-RRKCRQDMSA-N

> <SMILES>
P(=O)(OP(=O)(OC[C@H]1O[C@@H](N2C3=NC=NC(=C3N=C2)N)C[C@@H]1OS(O)(=O)=O)O)(OP(=O)(O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H16N5O15P3S

> <Major_Isotope_Mass>
570.9576457019999

> <ALogP>
-2.4238

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00112

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2'-Deoxyadenosine triphosphate

> <Precursor_SMILES>
NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1

> <Precursor_InChI>
InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1

> <Precursor_InChIKey>
SUYVUBYJARFZHO-RRKCRQDMSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
491.0008

$$$$
BTM00113
  CDK     09212211122D

 20 20  0  0  1  0  0  0  0  0999 V2000
    3.2550   -1.6066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5514   -0.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531   -1.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5463    0.6478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2446    1.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9482    0.6389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8427    1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1443    0.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9621    5.9036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632    5.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6360    5.9031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6634    3.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6361    2.9025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6466    1.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6438    0.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447   -0.8606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9620    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635    0.6568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9538    2.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2508    3.6619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  5  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  6  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H18O9/c1-2-4(9(15)16)3-19-11-7(14)5(12)6(13)8(20-11)10(17)18/h4-8,11-14H,2-3H2,1H3,(H,15,16)(H,17,18)/t4-,5?,6?,7?,8?,11?/m0/s1

> <InChIKey>
KEIGMGDTFFXGCC-NVKUKWSTSA-N

> <SMILES>
O=C(O)[C@H](COC1OC(C(O)=O)C(C(C1O)O)O)CC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H18O9

> <Major_Isotope_Mass>
294.095082156

> <ALogP>
-2.7145999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00113

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-(Hydroxymethyl)butanoic acid

> <Precursor_SMILES>
CCC(CO)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H10O3/c1-2-4(3-6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/t4-/m0/s1

> <Precursor_InChIKey>
ZMZQVAUJTDKQGE-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
118.0629

$$$$
BTM00114
  CDK     09212211122D

 20 20  0  0  1  0  0  0  0  0999 V2000
    3.2395    2.8933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2446    1.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9482    0.6389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5463    0.6478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5514   -0.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531   -1.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8427    1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1443    0.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6466    1.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6361    2.9025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6634    3.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9538    2.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2508    3.6619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9620    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635    0.6568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6438    0.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447   -0.8606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632    5.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9621    5.9036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6360    5.9031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  5  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9  3  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H18O9/c1-2-4(3-12)10(18)20-11-7(15)5(13)6(14)8(19-11)9(16)17/h4-8,11-15H,2-3H2,1H3,(H,16,17)/t4-,5?,6?,7?,8?,11?/m0/s1

> <InChIKey>
HQSUAQVKKFEFKP-NVKUKWSTSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)[C@H](CO)CC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H18O9

> <Major_Isotope_Mass>
294.095082156

> <ALogP>
-2.8721

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00114

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-(Hydroxymethyl)butanoic acid

> <Precursor_SMILES>
CCC(CO)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H10O3/c1-2-4(3-6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/t4-/m0/s1

> <Precursor_InChIKey>
ZMZQVAUJTDKQGE-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
118.0629

$$$$
BTM00115
  CDK     09212211122D

 12 11  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4594   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  5  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 10  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H10O6S/c1-2-4(5(6)7)3-11-12(8,9)10/h4H,2-3H2,1H3,(H,6,7)(H,8,9,10)/t4-/m0/s1

> <InChIKey>
MFAAIXPWTQUBBZ-BYPYZUCNSA-N

> <SMILES>
O=C(O)[C@H](COS(O)(=O)=O)CC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H10O6S

> <Major_Isotope_Mass>
198.01980903999998

> <ALogP>
-1.1186999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00115

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2-(Hydroxymethyl)butanoic acid

> <Precursor_SMILES>
CCC(CO)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H10O3/c1-2-4(3-6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/t4-/m0/s1

> <Precursor_InChIKey>
ZMZQVAUJTDKQGE-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
118.0629

$$$$
BTM00116
  CDK     09212211122D

 12 11  0  0  1  0  0  0  0  0999 V2000
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  4  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H13NO4/c1-2-5(4-9)7(12)8-3-6(10)11/h5,9H,2-4H2,1H3,(H,8,12)(H,10,11)/t5-/m0/s1

> <InChIKey>
RKAOGHLHRXGERY-YFKPBYRVSA-N

> <SMILES>
O=C([C@H](CO)CC)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H13NO4

> <Major_Isotope_Mass>
175.08445789599998

> <ALogP>
-1.9065000000000007

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00116

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
2-(Hydroxymethyl)butanoic acid

> <Precursor_SMILES>
CCC(CO)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H10O3/c1-2-4(3-6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/t4-/m0/s1

> <Precursor_InChIKey>
ZMZQVAUJTDKQGE-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
118.0629

$$$$
BTM00117
  CDK     09212211122D

 23 24  0  0  0  0  0  0  0  0999 V2000
    6.5021   -0.4695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4978    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7947    1.7843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966    1.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8918    1.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8938   -0.4821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5931    1.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966    1.0140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5819    3.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941    4.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1928    3.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0050    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0155    3.2776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150    4.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6054    3.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9024    4.0370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6136    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9151    1.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954    1.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2963   -0.4855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3148    5.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6137    6.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0156    6.2783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  4 11  1  0  0  0  0 
 12  8  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H15NO9/c14-6-4(11(18)19)2-1-3-5(6)22-13-9(17)7(15)8(16)10(23-13)12(20)21/h1-3,7-10,13,15-17H,14H2,(H,18,19)(H,20,21)

> <InChIKey>
MGOZWMSGXFSRGO-UHFFFAOYSA-N

> <SMILES>
O=C(O)C1=C(N)C(OC2OC(C(O)C(O)C2O)C(O)=O)=CC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H15NO9

> <Major_Isotope_Mass>
329.07468106

> <ALogP>
-1.1177000000000001

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00117

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Amino-3-hydroxy-benzoic acid

> <Precursor_SMILES>
NC1=C(C=CC=C1O)C(O)=O

> <Precursor_InChI>
InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)

> <Precursor_InChIKey>
WJXSWCUQABXPFS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
153.0425

$$$$
BTM00118
  CDK     09212211122D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.5920    3.2770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972    1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3007    1.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8988    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2032    1.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003    3.2912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5024    1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7984    1.7966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5144   -0.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2026   -1.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9035   -0.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009    1.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0114    3.2862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3109    4.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013    3.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8983    4.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6094    1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9110    1.0405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2913    1.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2922   -0.4769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3106    5.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6096    6.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0115    6.2869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  4 11  1  0  0  0  0 
  3 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H15NO9/c14-6-4(2-1-3-5(6)15)12(21)23-13-9(18)7(16)8(17)10(22-13)11(19)20/h1-3,7-10,13,15-18H,14H2,(H,19,20)

> <InChIKey>
WKIJDDXAPICFIQ-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C2=C(N)C(O)=CC=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H15NO9

> <Major_Isotope_Mass>
329.07468106000005

> <ALogP>
-1.1177000000000001

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00118

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Amino-3-hydroxy-benzoic acid

> <Precursor_SMILES>
NC1=C(C=CC=C1O)C(O)=O

> <Precursor_InChI>
InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)

> <Precursor_InChIKey>
WJXSWCUQABXPFS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
153.0425

$$$$
BTM00119
  CDK     09212211122D

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.8002   -1.4938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7981    0.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0962    0.7579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4981    0.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1921   -0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918   -1.5025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8945    0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969   -0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8857    2.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1990    2.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4965    2.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8927   -2.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -1.5019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927   -2.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922   -3.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0070   -4.5012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5919   -4.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915   -6.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8922   -3.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1909   -4.5029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0060   -1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054   -2.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053   -0.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  4 11  1  0  0  0  0 
  6 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H15NO9/c15-5-3-1-2-4(12(19)20)6(5)14-11-9(18)7(16)8(17)10(23-11)13(21)22/h1-3,7-11,14-18H,(H,19,20)(H,21,22)

> <InChIKey>
ZVJSURLRYHWIRE-UHFFFAOYSA-N

> <SMILES>
O=C(O)C1=C(NC2OC(C(O)C(O)C2O)C(O)=O)C(O)=CC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H15NO9

> <Major_Isotope_Mass>
329.07468106000005

> <ALogP>
-0.8134000000000001

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00119

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Amino-3-hydroxy-benzoic acid

> <Precursor_SMILES>
NC1=C(C=CC=C1O)C(O)=O

> <Precursor_InChI>
InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)

> <Precursor_InChIKey>
WJXSWCUQABXPFS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
153.0425

$$$$
BTM00117
  CDK     09212211122D

 23 24  0  0  0  0  0  0  0  0999 V2000
    6.5021   -0.4695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4978    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7947    1.7843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966    1.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8918    1.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8938   -0.4821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5931    1.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966    1.0140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5819    3.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941    4.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1928    3.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0050    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0155    3.2776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150    4.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6054    3.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9024    4.0370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6136    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9151    1.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954    1.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2963   -0.4855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3148    5.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6137    6.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0156    6.2783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  4 11  1  0  0  0  0 
 12  8  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H15NO9/c14-6-4(11(18)19)2-1-3-5(6)22-13-9(17)7(15)8(16)10(23-13)12(20)21/h1-3,7-10,13,15-17H,14H2,(H,18,19)(H,20,21)

> <InChIKey>
MGOZWMSGXFSRGO-UHFFFAOYSA-N

> <SMILES>
O=C(O)C1=C(N)C(OC2OC(C(O)C(O)C2O)C(O)=O)=CC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H15NO9

> <Major_Isotope_Mass>
329.07468106

> <ALogP>
-1.1177000000000001

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00117

> <Reaction>
3-OH-Glucuronidation of a phenolic compound

> <Reaction_ID>
BTMR1231

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Amino-3-hydroxy-benzoic acid

> <Precursor_SMILES>
NC1=C(C=CC=C1O)C(O)=O

> <Precursor_InChI>
InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)

> <Precursor_InChIKey>
WJXSWCUQABXPFS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
153.0425

$$$$
BTM00120
  CDK     09212211122D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.3266    2.8701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723    1.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    1.5636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3180    0.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1915    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9392    1.5779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415   -1.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415   -1.0157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1920   -2.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0602   -1.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6965   -2.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1966   -2.3118    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890   -2.8303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4628   -3.7880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  4 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H7NO6S/c8-6-4(7(9)10)2-1-3-5(6)14-15(11,12)13/h1-3H,8H2,(H,9,10)(H,11,12,13)

> <InChIKey>
JLSQFKGBBMPQFM-UHFFFAOYSA-N

> <SMILES>
O=C(O)C1=C(N)C(OS(O)(=O)=O)=CC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H7NO6S

> <Major_Isotope_Mass>
232.99940794399998

> <ALogP>
0.29169999999999957

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00120

> <Reaction>
3-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0196

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Amino-3-hydroxy-benzoic acid

> <Precursor_SMILES>
NC1=C(C=CC=C1O)C(O)=O

> <Precursor_InChI>
InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)

> <Precursor_InChIKey>
WJXSWCUQABXPFS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
153.0425

$$$$
BTM00121
  CDK     09212211122D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.5333    0.5909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5383    2.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8398    2.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1444    2.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1416    0.5771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4434    2.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7395    2.0720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4552    4.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1434    5.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8444    4.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6578    2.1082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563    2.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513    4.3539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0598    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418    2.8452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  3 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H10N2O4/c10-8-5(2-1-3-6(8)12)9(15)11-4-7(13)14/h1-3,12H,4,10H2,(H,11,15)(H,13,14)

> <InChIKey>
MGBDUMHMFHGGKI-UHFFFAOYSA-N

> <SMILES>
O=C(C1=C(N)C(O)=CC=C1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H10N2O4

> <Major_Isotope_Mass>
210.0640568

> <ALogP>
-0.15210000000000012

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00121

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Amino-3-hydroxy-benzoic acid

> <Precursor_SMILES>
NC1=C(C=CC=C1O)C(O)=O

> <Precursor_InChI>
InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)

> <Precursor_InChIKey>
WJXSWCUQABXPFS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
153.0425

$$$$
BTM00122
  CDK     09212211122D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.5905    3.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5957    1.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2993    1.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8973    1.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1939    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1892    3.2779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4959    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5013   -0.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2047   -1.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9027   -0.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7924    1.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024    1.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128    3.2783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3124    4.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6027    3.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8997    4.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6109    1.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9124    1.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2927    1.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2936   -0.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3121    5.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6110    6.2793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130    6.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  7 11  1  0  0  0  0 
  3 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H17NO8/c1-5-3-2-4-6(7(5)15)13(21)23-14-10(18)8(16)9(17)11(22-14)12(19)20/h2-4,8-11,14,16-18H,15H2,1H3,(H,19,20)

> <InChIKey>
SLHWPAGXDNGIHF-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C2=C(N)C(=CC=C2)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H17NO8

> <Major_Isotope_Mass>
327.09541650400007

> <ALogP>
-0.49150000000000055

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00122

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Amino-3-methylbenzoic acid

> <Precursor_SMILES>
CC1=CC=CC(C(O)=O)=C1N

> <Precursor_InChI>
InChI=1S/C8H9NO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)

> <Precursor_InChIKey>
WNAJXPYVTFYEST-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
151.0633

$$$$
BTM00123
  CDK     09212211122D

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.7975   -1.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7972   -0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0962    0.7479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4981    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1990   -0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1988   -1.5025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8995    0.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990    2.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981    2.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4976    2.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005   -0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996   -2.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999   -1.5019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996   -2.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2992   -3.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.5012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -4.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5984   -6.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8992   -3.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.5029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010   -1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984   -2.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017   -0.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  7 11  1  0  0  0  0 
  6 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H17NO8/c1-5-3-2-4-6(13(19)20)7(5)15-12-10(18)8(16)9(17)11(23-12)14(21)22/h2-4,8-12,15-18H,1H3,(H,19,20)(H,21,22)

> <InChIKey>
PIOHPMOJNJAXHT-UHFFFAOYSA-N

> <SMILES>
O=C(O)C1=C(NC2OC(C(O)C(O)C2O)C(O)=O)C(=CC=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H17NO8

> <Major_Isotope_Mass>
327.095416504

> <ALogP>
-0.18720000000000056

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00123

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Amino-3-methylbenzoic acid

> <Precursor_SMILES>
CC1=CC=CC(C(O)=O)=C1N

> <Precursor_InChI>
InChI=1S/C8H9NO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)

> <Precursor_InChIKey>
WNAJXPYVTFYEST-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
151.0633

$$$$
BTM00124
  CDK     09212211122D

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.6937   -0.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934    1.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    2.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9048    1.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9050   -0.2335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2043    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2048    3.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9057    4.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3938    3.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5033    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8896    1.2675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5904    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5902    3.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2915    1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924    2.0169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  3  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H12N2O3/c1-6-3-2-4-7(9(6)11)10(15)12-5-8(13)14/h2-4H,5,11H2,1H3,(H,12,15)(H,13,14)

> <InChIKey>
XZIPNMCVJXRHCS-UHFFFAOYSA-N

> <SMILES>
O=C(C1=C(N)C(=CC=C1)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H12N2O3

> <Major_Isotope_Mass>
208.08479224399997

> <ALogP>
0.47409999999999974

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00124

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Amino-3-methylbenzoic acid

> <Precursor_SMILES>
CC1=CC=CC(C(O)=O)=C1N

> <Precursor_InChI>
InChI=1S/C8H9NO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)

> <Precursor_InChIKey>
WNAJXPYVTFYEST-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
151.0633

$$$$
BTM00125
  CDK     09212211122D

 28 29  0  0  1  0  0  0  0  0999 V2000
   -5.5309    3.4613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5353    4.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8364    5.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2384    5.7150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2427    7.2150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9372    4.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403    5.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6446    7.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3391    4.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657    5.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9637    7.2352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644    4.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5609    5.7391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2756    3.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9634    2.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353    3.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    4.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8730    3.4754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725    2.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4629    3.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7599    2.7161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4711    4.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7726    5.7211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1529    5.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1538    7.2386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1723    1.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4712    0.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8731    0.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  9 16  1  0  0  0  0 
 17 13  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H20N2O10/c17-6(14(23)24)4-7(19)5-2-1-3-8(9(5)18)27-16-12(22)10(20)11(21)13(28-16)15(25)26/h1-3,6,10-13,16,20-22H,4,17-18H2,(H,23,24)(H,25,26)/t6-,10?,11?,12?,13?,16?/m0/s1

> <InChIKey>
PLDXVTQJSUTBFW-FSWWEZCASA-N

> <SMILES>
O=C(O)[C@@H](N)CC(=O)C1=C(N)C(OC2OC(C(O)C(O)C2O)C(O)=O)=CC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H20N2O10

> <Major_Isotope_Mass>
400.11179484

> <ALogP>
-2.1134000000000013

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00125

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoicacid

> <Precursor_SMILES>
NC(CC(=O)C1=C(N)C(O)=CC=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/t6-/m0/s1

> <Precursor_InChIKey>
VCKPUUFAIGNJHC-LURJTMIESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
224.0797

$$$$
BTM00126
  CDK     09212211122D

 28 29  0  0  1  0  0  0  0  0999 V2000
    9.0962    0.7509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7961    1.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7941    2.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4981    0.7474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1980    1.4957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5001   -0.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2021   -1.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2041   -3.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9020   -0.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5960   -1.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958   -3.0130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985   -0.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -1.5129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2896    0.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6029    1.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9005    0.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966   -3.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031   -3.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3034   -3.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -5.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030   -6.0118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041   -6.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   -7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961   -5.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948   -6.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6021   -3.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9015   -3.7607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -1.5114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  9 16  1  0  0  0  0 
 11 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H20N2O10/c17-6(15(24)25)4-8(20)5-2-1-3-7(19)9(5)18-14-12(23)10(21)11(22)13(28-14)16(26)27/h1-3,6,10-14,18-19,21-23H,4,17H2,(H,24,25)(H,26,27)/t6-,10?,11?,12?,13?,14?/m0/s1

> <InChIKey>
RMBNRFJAURQHJP-RISGYBLPSA-N

> <SMILES>
O=C(O)[C@@H](N)CC(=O)C1=C(NC2OC(C(O)C(O)C2O)C(O)=O)C(O)=CC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H20N2O10

> <Major_Isotope_Mass>
400.11179484

> <ALogP>
-1.8091000000000015

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00126

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoicacid

> <Precursor_SMILES>
NC(CC(=O)C1=C(N)C(O)=CC=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/t6-/m0/s1

> <Precursor_InChIKey>
VCKPUUFAIGNJHC-LURJTMIESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
224.0797

$$$$
BTM00125
  CDK     09212211122D

 28 29  0  0  1  0  0  0  0  0999 V2000
   -5.5309    3.4613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5353    4.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8364    5.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2384    5.7150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2427    7.2150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9372    4.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403    5.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6446    7.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3391    4.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657    5.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9637    7.2352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644    4.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5609    5.7391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2756    3.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9634    2.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353    3.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    4.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8730    3.4754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725    2.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4629    3.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7599    2.7161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4711    4.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7726    5.7211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1529    5.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1538    7.2386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1723    1.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4712    0.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8731    0.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  9 16  1  0  0  0  0 
 17 13  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H20N2O10/c17-6(14(23)24)4-7(19)5-2-1-3-8(9(5)18)27-16-12(22)10(20)11(21)13(28-16)15(25)26/h1-3,6,10-13,16,20-22H,4,17-18H2,(H,23,24)(H,25,26)/t6-,10?,11?,12?,13?,16?/m0/s1

> <InChIKey>
PLDXVTQJSUTBFW-FSWWEZCASA-N

> <SMILES>
O=C(O)[C@@H](N)CC(=O)C1=C(N)C(OC2OC(C(O)C(O)C2O)C(O)=O)=CC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H20N2O10

> <Major_Isotope_Mass>
400.11179484

> <ALogP>
-2.1134000000000013

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00125

> <Reaction>
3-OH-Glucuronidation of a phenolic compound

> <Reaction_ID>
BTMR1231

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoicacid

> <Precursor_SMILES>
NC(CC(=O)C1=C(N)C(O)=CC=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/t6-/m0/s1

> <Precursor_InChIKey>
VCKPUUFAIGNJHC-LURJTMIESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
224.0797

$$$$
BTM00127
  CDK     09212211122D

 20 20  0  0  1  0  0  0  0  0999 V2000
   -5.8124    2.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0667    3.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8210    5.0528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5667    3.7612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8211    5.0627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8124    2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3124    2.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5668    3.7712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5581    1.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9514    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990    2.4790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7014   -0.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2014   -0.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5503   -1.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003   -0.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4564   -1.4048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9564   -1.4107    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5489   -1.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227   -2.8869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  9 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  2  0  0  0  0 
 18 13  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H12N2O7S/c11-6(10(14)15)4-7(13)5-2-1-3-8(9(5)12)19-20(16,17)18/h1-3,6H,4,11-12H2,(H,14,15)(H,16,17,18)/t6-/m0/s1

> <InChIKey>
JDIZZZBSRAWIHO-LURJTMIESA-N

> <SMILES>
O=C(O)[C@@H](N)CC(=O)C1=C(N)C(OS(O)(=O)=O)=CC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H12N2O7S

> <Major_Isotope_Mass>
304.03652172399995

> <ALogP>
-0.7040000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00127

> <Reaction>
3-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0196

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoicacid

> <Precursor_SMILES>
NC(CC(=O)C1=C(N)C(O)=CC=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/t6-/m0/s1

> <Precursor_InChIKey>
VCKPUUFAIGNJHC-LURJTMIESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
224.0797

$$$$
BTM00128
  CDK     09212211122D

 20 20  0  0  1  0  0  0  0  0999 V2000
   -4.5166    3.5051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7709    4.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2709    4.8116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5253    6.1131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5166    3.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291    4.8216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7377    2.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2472    2.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9948    3.5294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9972    0.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4972    0.9358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2477   -0.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7455   -0.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045    0.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2795    7.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7795    7.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0339    8.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0252    6.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5252    6.1031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  8 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H15N3O5/c13-7(12(20)15-5-10(18)19)4-9(17)6-2-1-3-8(16)11(6)14/h1-3,7,16H,4-5,13-14H2,(H,15,20)(H,18,19)/t7-/m0/s1

> <InChIKey>
MREKHXTWGBFJMV-ZETCQYMHSA-N

> <SMILES>
O=C([C@@H](N)CC(=O)C1=C(N)C(O)=CC=C1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H15N3O5

> <Major_Isotope_Mass>
281.10117058

> <ALogP>
-1.1478000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00128

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoicacid

> <Precursor_SMILES>
NC(CC(=O)C1=C(N)C(O)=CC=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/t6-/m0/s1

> <Precursor_InChIKey>
VCKPUUFAIGNJHC-LURJTMIESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
224.0797

$$$$
BTM00129
  CDK     09212211122D

 23 22  0  0  0  0  0  0  0  0999 V2000
   12.9904   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -4.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -5.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -6.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  2  0  0  0  0 
  6 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H19N3O7S/c13-7(12(21)22)1-2-9(17)15-8(6-23-4-3-16)11(20)14-5-10(18)19/h3,7-8H,1-2,4-6,13H2,(H,14,20)(H,15,17)(H,18,19)(H,21,22)

> <InChIKey>
VKLQBAQSSOPXGF-UHFFFAOYSA-N

> <SMILES>
C(C=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H19N3O7S

> <Major_Isotope_Mass>
349.094370948

> <ALogP>
-3.060299999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00129

> <Reaction>
GSH-conjugation of organohalide

> <Reaction_ID>
BTMR0224

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Chloroacetaldehyde

> <Precursor_SMILES>
ClCC=O

> <Precursor_InChI>
InChI=1S/C2H3ClO/c3-1-2-4/h2H,1H2

> <Precursor_InChIKey>
QSKPIOLLBIHNAC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
77.98724

$$$$
BTM00130
  CDK     09212211122D

 27 27  0  0  1  0  0  0  0  0999 V2000
    9.4002    4.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4053    3.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1089    2.3454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8073    3.0909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8021    4.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0985    5.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5108    2.3364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5160    0.8364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092    3.0819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2040    4.5819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128    2.3275    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9179    0.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112    3.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3147    2.3185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7070    2.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5956    7.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967    6.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975    7.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969    5.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9974    4.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9869    3.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2773    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782    0.8190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955    3.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8970    2.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873    4.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8843    5.3415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  6  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  2 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 14  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H23NO12/c1-4(17)15-5(2-16)7(19)8(20)6(18)3-26-14-11(23)9(21)10(22)12(27-14)13(24)25/h2,5-12,14,18-23H,3H2,1H3,(H,15,17)(H,24,25)/t5-,6-,7-,8-,9?,10?,11?,12?,14?/m1/s1

> <InChIKey>
WADUVNIKYUNCGP-QJCIYGKDSA-N

> <SMILES>
O=C(N[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)COC1OC(C(O)=O)C(C(C1O)O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H23NO12

> <Major_Isotope_Mass>
397.122025176

> <ALogP>
-4.599900000000001

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00130

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Deoxy-2-[(1-hydroxyethylidene)amino]hexose

> <Precursor_SMILES>
[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(NC(C)=O)C=O

> <Precursor_InChI>
InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6-,7-,8-/m1/s1

> <Precursor_InChIKey>
MBLBDJOUHNCFQT-WCTZXXKLSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
221.0899

$$$$
BTM00131
  CDK     09212211122D

 27 27  0  0  1  0  0  0  0  0999 V2000
   -3.9029   -0.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048   -0.4755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.0245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6116    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.0155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136    1.7789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2880    1.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    3.2789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3204    4.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777    4.0334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2725    5.5334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    3.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8758    4.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5961   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    6.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4879    5.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4876    4.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890    5.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5690    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5690    7.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2704    8.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890    8.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939   10.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    7.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4900    8.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  6  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  2 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 12  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H23NO12/c1-4(18)15-5(2-16)7(19)8(20)6(3-17)26-14-11(23)9(21)10(22)12(27-14)13(24)25/h2,5-12,14,17,19-23H,3H2,1H3,(H,15,18)(H,24,25)/t5-,6-,7-,8-,9?,10?,11?,12?,14?/m1/s1

> <InChIKey>
IYQAJHMYEXNRAB-QJCIYGKDSA-N

> <SMILES>
O=C(N[C@H](C=O)[C@@H](O)[C@H](O)[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)CO)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H23NO12

> <Major_Isotope_Mass>
397.122025176

> <ALogP>
-4.599900000000001

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00131

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Deoxy-2-[(1-hydroxyethylidene)amino]hexose

> <Precursor_SMILES>
[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(NC(C)=O)C=O

> <Precursor_InChI>
InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6-,7-,8-/m1/s1

> <Precursor_InChIKey>
MBLBDJOUHNCFQT-WCTZXXKLSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
221.0899

$$$$
BTM00132
  CDK     09212211122D

 27 27  0  0  1  0  0  0  0  0999 V2000
    7.4555    3.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4607    1.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1642    1.2137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    1.9592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8574    3.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1539    4.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5662    1.2047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5713   -0.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646    1.9502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9681    1.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594    3.4502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9578    4.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5506    5.7047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7623    1.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422    6.4605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433    5.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3441    6.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435    4.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    3.4594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335    1.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239    1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248   -0.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9421    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2436    1.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339    3.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309    4.2188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  6  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  2 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H23NO12/c1-4(18)15-5(2-16)7(20)11(6(19)3-17)26-14-10(23)8(21)9(22)12(27-14)13(24)25/h2,5-12,14,17,19-23H,3H2,1H3,(H,15,18)(H,24,25)/t5-,6-,7-,8?,9?,10?,11-,12?,14?/m1/s1

> <InChIKey>
CKZVWQQEGBQHGV-GVCMLUIQSA-N

> <SMILES>
O=C(N[C@H](C=O)[C@@H](O)[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@H](O)CO)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H23NO12

> <Major_Isotope_Mass>
397.122025176

> <ALogP>
-4.599900000000001

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00132

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Deoxy-2-[(1-hydroxyethylidene)amino]hexose

> <Precursor_SMILES>
[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(NC(C)=O)C=O

> <Precursor_InChI>
InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6-,7-,8-/m1/s1

> <Precursor_InChIKey>
MBLBDJOUHNCFQT-WCTZXXKLSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
221.0899

$$$$
BTM00133
  CDK     09212211122D

 27 27  0  0  1  0  0  0  0  0999 V2000
   -1.3036    5.5110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984    4.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032    3.2655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996    4.0200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2945    5.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    6.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    4.0290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1993    3.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    5.5289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5909    6.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    6.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    7.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5949    3.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1260    1.0654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8217    1.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8111    3.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5280    1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2229    1.7881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9081    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9183   -0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250   -1.2207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2589   -2.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5383   -0.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8445   -1.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  6  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  2 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21  8  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H23NO12/c1-4(18)15-5(2-16)11(7(20)6(19)3-17)26-14-10(23)8(21)9(22)12(27-14)13(24)25/h2,5-12,14,17,19-23H,3H2,1H3,(H,15,18)(H,24,25)/t5-,6-,7-,8?,9?,10?,11-,12?,14?/m1/s1

> <InChIKey>
VBDULUWSKCYWTK-GVCMLUIQSA-N

> <SMILES>
O=C(N[C@H](C=O)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@H](O)[C@H](O)CO)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H23NO12

> <Major_Isotope_Mass>
397.12202517599997

> <ALogP>
-4.599900000000001

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00133

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Deoxy-2-[(1-hydroxyethylidene)amino]hexose

> <Precursor_SMILES>
[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(NC(C)=O)C=O

> <Precursor_InChI>
InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6-,7-,8-/m1/s1

> <Precursor_InChIKey>
MBLBDJOUHNCFQT-WCTZXXKLSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
221.0899

$$$$
BTM00134
  CDK     09212211122D

 19 18  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7272   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6555   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  6  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  2 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  2  0  0  0  0 
 17 14  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H15NO9S/c1-4(11)9-5(2-10)7(13)8(14)6(12)3-18-19(15,16)17/h2,5-8,12-14H,3H2,1H3,(H,9,11)(H,15,16,17)/t5-,6-,7-,8-/m1/s1

> <InChIKey>
NHZWETQZLORZIR-WCTZXXKLSA-N

> <SMILES>
O=C(N[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)COS(O)(=O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H15NO9S

> <Major_Isotope_Mass>
301.04675206

> <ALogP>
-3.004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00134

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Deoxy-2-[(1-hydroxyethylidene)amino]hexose

> <Precursor_SMILES>
[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(NC(C)=O)C=O

> <Precursor_InChI>
InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6-,7-,8-/m1/s1

> <Precursor_InChIKey>
MBLBDJOUHNCFQT-WCTZXXKLSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
221.0899

$$$$
BTM00135
  CDK     09212211122D

 19 18  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3565    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4281    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  2 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  2  0  0  0  0 
 17 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H15NO9S/c1-4(12)9-5(2-10)7(13)8(14)6(3-11)18-19(15,16)17/h2,5-8,11,13-14H,3H2,1H3,(H,9,12)(H,15,16,17)/t5-,6-,7-,8-/m1/s1

> <InChIKey>
SWVZXKUSKNNOGP-WCTZXXKLSA-N

> <SMILES>
O=C(N[C@H](C=O)[C@@H](O)[C@H](O)[C@H](OS(O)(=O)=O)CO)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H15NO9S

> <Major_Isotope_Mass>
301.04675206

> <ALogP>
-3.004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00135

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Deoxy-2-[(1-hydroxyethylidene)amino]hexose

> <Precursor_SMILES>
[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(NC(C)=O)C=O

> <Precursor_InChI>
InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6-,7-,8-/m1/s1

> <Precursor_InChIKey>
MBLBDJOUHNCFQT-WCTZXXKLSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
221.0899

$$$$
BTM00136
  CDK     09212211122D

 19 18  0  0  1  0  0  0  0  0999 V2000
   10.3923   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209    0.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -1.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  6  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  2 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  2  0  0  0  0 
 17 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H15NO9S/c1-4(12)9-5(2-10)7(14)8(6(13)3-11)18-19(15,16)17/h2,5-8,11,13-14H,3H2,1H3,(H,9,12)(H,15,16,17)/t5-,6-,7-,8-/m1/s1

> <InChIKey>
RKFMAQNDSSSRTH-WCTZXXKLSA-N

> <SMILES>
O=C(N[C@H](C=O)[C@@H](O)[C@H](OS(O)(=O)=O)[C@H](O)CO)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H15NO9S

> <Major_Isotope_Mass>
301.04675206

> <ALogP>
-3.004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00136

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Deoxy-2-[(1-hydroxyethylidene)amino]hexose

> <Precursor_SMILES>
[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(NC(C)=O)C=O

> <Precursor_InChI>
InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6-,7-,8-/m1/s1

> <Precursor_InChIKey>
MBLBDJOUHNCFQT-WCTZXXKLSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
221.0899

$$$$
BTM00137
  CDK     09212211122D

 19 18  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0082    0.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9724    2.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  6  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  2 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  2  0  0  0  0 
 17  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H15NO9S/c1-4(12)9-5(2-10)8(18-19(15,16)17)7(14)6(13)3-11/h2,5-8,11,13-14H,3H2,1H3,(H,9,12)(H,15,16,17)/t5-,6-,7-,8-/m1/s1

> <InChIKey>
QRHRHJJLKRFDMQ-WCTZXXKLSA-N

> <SMILES>
O=C(N[C@H](C=O)[C@@H](OS(O)(=O)=O)[C@H](O)[C@H](O)CO)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H15NO9S

> <Major_Isotope_Mass>
301.04675206

> <ALogP>
-3.004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00137

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Deoxy-2-[(1-hydroxyethylidene)amino]hexose

> <Precursor_SMILES>
[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(NC(C)=O)C=O

> <Precursor_InChI>
InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6-,7-,8-/m1/s1

> <Precursor_InChIKey>
MBLBDJOUHNCFQT-WCTZXXKLSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
221.0899

$$$$
BTM00138
  CDK     09212211122D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -1.0136    0.4204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0188    1.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2776    2.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3204    2.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4895    4.1606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9545    4.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6962    3.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875    2.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5793    1.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5897    0.4112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8893   -0.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1796    0.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4766   -0.3482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    1.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893    2.6569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8696    2.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    4.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890   -1.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879   -2.5899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899   -2.5894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  4  8  2  0  0  0  0 
  3  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H12O9/c12-5-6(13)8(9(15)16)19-11(7(5)14)20-10(17)4-2-1-3-18-4/h1-3,5-8,11-14H,(H,15,16)

> <InChIKey>
ZUZCQFIENFODLD-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=2OC=CC2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H12O9

> <Major_Isotope_Mass>
288.048131964

> <ALogP>
-0.9632999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00138

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Furancarboxylic acid

> <Precursor_SMILES>
OC(=O)C1=CC=CO1

> <Precursor_InChI>
InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)

> <Precursor_InChIKey>
SMNDYUVBFMFKNZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
112.0160

$$$$
BTM00139
  CDK     09212211122D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.5404    2.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2271    0.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200    1.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1700   -1.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300   -1.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3086   -0.4235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8815   -0.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681   -2.3524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7678    0.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3407   -0.3428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  3  7  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10)

> <InChIKey>
KSPQDMRTZZYQLM-UHFFFAOYSA-N

> <SMILES>
O=C(C=1OC=CC1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H7NO4

> <Major_Isotope_Mass>
169.03750770399998

> <ALogP>
0.0022999999999996357

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00139

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Furancarboxylic acid

> <Precursor_SMILES>
OC(=O)C1=CC=CO1

> <Precursor_InChI>
InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)

> <Precursor_InChIKey>
SMNDYUVBFMFKNZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
112.0160

$$$$
BTM00140
  CDK     09212211122D

 20 20  0  0  1  0  0  0  0  0999 V2000
   -0.6156   -1.8330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0937   -1.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0540   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116   -0.1698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6168    1.3301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -0.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9029   -2.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1353    0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    2.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985    1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983   -0.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996    2.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    1.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204    2.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204    3.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190    4.3254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    4.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046    5.8346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996    3.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6007    4.3211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  4  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  5  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H18O9/c1-3-11(2,10(17)18)20-9-6(14)4(12)5(13)7(19-9)8(15)16/h4-7,9,12-14H,3H2,1-2H3,(H,15,16)(H,17,18)/t4?,5?,6?,7?,9?,11-/m0/s1

> <InChIKey>
RVAKEQDUDNJFRS-NZKGPGHTSA-N

> <SMILES>
O=C(O)[C@@](OC1OC(C(O)=O)C(C(C1O)O)O)(CC)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H18O9

> <Major_Isotope_Mass>
294.095082156

> <ALogP>
-2.4269000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00140

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Hydroxy-2-methylbutanoic acid

> <Precursor_SMILES>
CCC(C)(O)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7)/t5-/m0/s1

> <Precursor_InChIKey>
MBIQENSCDNJOIY-YFKPBYRVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
118.0629

$$$$
BTM00141
  CDK     09212211122D

 20 20  0  0  1  0  0  0  0  0999 V2000
    2.9590    2.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9642    0.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678    0.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2658    0.1621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3056   -0.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5623    0.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8639    0.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2340   -0.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661    0.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557    2.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9439    3.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342    2.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5312    3.1761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2424    0.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5439    0.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9242    0.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9251   -1.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9436    4.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2425    5.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555    5.4174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  4  8  1  1  0  0  0 
  9  3  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H18O9/c1-3-11(2,18)10(17)20-9-6(14)4(12)5(13)7(19-9)8(15)16/h4-7,9,12-14,18H,3H2,1-2H3,(H,15,16)/t4?,5?,6?,7?,9?,11-/m0/s1

> <InChIKey>
BQEBLQDHUHIHFX-NZKGPGHTSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)[C@@](O)(CC)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H18O9

> <Major_Isotope_Mass>
294.095082156

> <ALogP>
-2.584400000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00141

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Hydroxy-2-methylbutanoic acid

> <Precursor_SMILES>
CCC(C)(O)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7)/t5-/m0/s1

> <Precursor_InChIKey>
MBIQENSCDNJOIY-YFKPBYRVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
118.0629

$$$$
BTM00142
  CDK     09212211122D

 12 11  0  0  1  0  0  0  0  0999 V2000
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5623    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  3  7  1  1  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H13NO4/c1-3-7(2,12)6(11)8-4-5(9)10/h12H,3-4H2,1-2H3,(H,8,11)(H,9,10)/t7-/m0/s1

> <InChIKey>
VQDXTDYLXDHUBU-ZETCQYMHSA-N

> <SMILES>
O=C([C@@](O)(CC)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H13NO4

> <Major_Isotope_Mass>
175.084457896

> <ALogP>
-1.6188000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00142

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Hydroxy-2-methylbutanoic acid

> <Precursor_SMILES>
CCC(C)(O)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7)/t5-/m0/s1

> <Precursor_InChIKey>
MBIQENSCDNJOIY-YFKPBYRVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
118.0629

$$$$
BTM00143
  CDK     09212211122D

 20 20  0  0  1  0  0  0  0  0999 V2000
    1.2880   -0.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -1.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3152    1.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -0.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    1.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    1.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999   -0.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    1.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    3.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    4.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    4.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    5.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    3.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    4.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  5  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H18O9/c1-3(2)7(9(15)16)19-11-6(14)4(12)5(13)8(20-11)10(17)18/h3-8,11-14H,1-2H3,(H,15,16)(H,17,18)/t4?,5?,6?,7-,8?,11?/m0/s1

> <InChIKey>
UFYWRXGMNSELCB-ORIWVHCHSA-N

> <SMILES>
O=C(O)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)C(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H18O9

> <Major_Isotope_Mass>
294.095082156

> <ALogP>
-1.929

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00143

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Hydroxy-3-methylbutanoic acid

> <Precursor_SMILES>
CC(C)C(O)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t4-/m0/s1

> <Precursor_InChIKey>
NGEWQZIDQIYUNV-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
118.0629

$$$$
BTM00144
  CDK     09212211122D

 20 20  0  0  1  0  0  0  0  0999 V2000
   -0.0084   -0.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    1.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.4755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9081    0.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997   -2.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    4.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    4.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    6.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    4.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    2.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    0.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  9  3  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H18O9/c1-3(2)4(12)10(18)20-11-7(15)5(13)6(14)8(19-11)9(16)17/h3-8,11-15H,1-2H3,(H,16,17)/t4-,5?,6?,7?,8?,11?/m0/s1

> <InChIKey>
XFGOSDNWYITXEO-NVKUKWSTSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)[C@@H](O)C(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H18O9

> <Major_Isotope_Mass>
294.095082156

> <ALogP>
-2.0865

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00144

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Hydroxy-3-methylbutanoic acid

> <Precursor_SMILES>
CC(C)C(O)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t4-/m0/s1

> <Precursor_InChIKey>
NGEWQZIDQIYUNV-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
118.0629

$$$$
BTM00145
  CDK     09212211122D

 12 11  0  0  1  0  0  0  0  0999 V2000
    5.3743    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762    1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7762   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9642    0.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 10  5  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H10O6S/c1-3(2)4(5(6)7)11-12(8,9)10/h3-4H,1-2H3,(H,6,7)(H,8,9,10)/t4-/m0/s1

> <InChIKey>
ZEBNCODAXAZTGC-BYPYZUCNSA-N

> <SMILES>
O=C(O)[C@@H](OS(O)(=O)=O)C(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H10O6S

> <Major_Isotope_Mass>
198.01980903999998

> <ALogP>
-0.3331000000000005

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00145

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Hydroxy-3-methylbutanoic acid

> <Precursor_SMILES>
CC(C)C(O)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t4-/m0/s1

> <Precursor_InChIKey>
NGEWQZIDQIYUNV-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
118.0629

$$$$
BTM00146
  CDK     09212211122D

 12 11  0  0  1  0  0  0  0  0999 V2000
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H13NO4/c1-4(2)6(11)7(12)8-3-5(9)10/h4,6,11H,3H2,1-2H3,(H,8,12)(H,9,10)/t6-/m0/s1

> <InChIKey>
ZHNWIBPDCVNHJM-LURJTMIESA-N

> <SMILES>
O=C([C@@H](O)C(C)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H13NO4

> <Major_Isotope_Mass>
175.084457896

> <ALogP>
-1.1209000000000011

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00146

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Hydroxy-3-methylbutanoic acid

> <Precursor_SMILES>
CC(C)C(O)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t4-/m0/s1

> <Precursor_InChIKey>
NGEWQZIDQIYUNV-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
118.0629

$$$$
BTM00147
  CDK     09212211122D

 21 21  0  0  0  0  0  0  0  0999 V2000
    1.2880    0.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -0.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -1.9665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    1.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    2.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    0.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    4.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    4.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    6.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    4.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  5  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O9/c1-3-4(2)8(10(16)17)20-12-7(15)5(13)6(14)9(21-12)11(18)19/h4-9,12-15H,3H2,1-2H3,(H,16,17)(H,18,19)

> <InChIKey>
DKBMMUNXYHWSLH-UHFFFAOYSA-N

> <SMILES>
O=C(O)C(OC1OC(C(O)=O)C(C(C1O)O)O)C(CC)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O9

> <Major_Isotope_Mass>
308.11073222

> <ALogP>
-2.6051999999999986

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00147

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Hydroxy-3-methylpentanoic acid

> <Precursor_SMILES>
CCC(C)C(O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O3/c1-3-4(2)5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)

> <Precursor_InChIKey>
RILPIWOPNGRASR-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
132.0786

$$$$
BTM00148
  CDK     09212211122D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -0.9746    2.3465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798    3.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167    4.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814    4.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866    6.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5778    3.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8795    4.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1759    3.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5727    2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183    3.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288    2.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9283    1.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2187    2.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5157    1.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2268    3.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5284    4.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087    4.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096    6.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    0.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2270   -0.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289   -0.6633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
 10  3  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O9/c1-3-4(2)5(13)11(19)21-12-8(16)6(14)7(15)9(20-12)10(17)18/h4-9,12-16H,3H2,1-2H3,(H,17,18)

> <InChIKey>
ZWZJCFMZBQCCCR-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C(O)C(CC)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O9

> <Major_Isotope_Mass>
308.11073222

> <ALogP>
-2.7626999999999993

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00148

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Hydroxy-3-methylpentanoic acid

> <Precursor_SMILES>
CCC(C)C(O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O3/c1-3-4(2)5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)

> <Precursor_InChIKey>
RILPIWOPNGRASR-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
132.0786

$$$$
BTM00149
  CDK     09212211122D

 13 12  0  0  0  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632    0.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    0.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  2  0  0  0  0 
 11  5  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O6S/c1-3-4(2)5(6(7)8)12-13(9,10)11/h4-5H,3H2,1-2H3,(H,7,8)(H,9,10,11)

> <InChIKey>
ANBRRFUEXDYQFV-UHFFFAOYSA-N

> <SMILES>
O=C(O)C(OS(O)(=O)=O)C(CC)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O6S

> <Major_Isotope_Mass>
212.03545910399998

> <ALogP>
-1.009300000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00149

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Hydroxy-3-methylpentanoic acid

> <Precursor_SMILES>
CCC(C)C(O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O3/c1-3-4(2)5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)

> <Precursor_InChIKey>
RILPIWOPNGRASR-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
132.0786

$$$$
BTM00150
  CDK     09212211122D

 13 12  0  0  0  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  5  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H15NO4/c1-3-5(2)7(12)8(13)9-4-6(10)11/h5,7,12H,3-4H2,1-2H3,(H,9,13)(H,10,11)

> <InChIKey>
KEPXRYFEPIOJLJ-UHFFFAOYSA-N

> <SMILES>
O=C(C(O)C(CC)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H15NO4

> <Major_Isotope_Mass>
189.10010796

> <ALogP>
-1.7971000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00150

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Hydroxy-3-methylpentanoic acid

> <Precursor_SMILES>
CCC(C)C(O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O3/c1-3-4(2)5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)

> <Precursor_InChIKey>
RILPIWOPNGRASR-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
132.0786

$$$$
BTM00151
  CDK     09212211122D

 33 37  0  0  1  0  0  0  0  0999 V2000
   -5.3489    0.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0500   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0500   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3489   -2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   -0.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1500    0.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4500   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500    1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    1.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4500    0.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8700   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600    0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700    2.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3300    3.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072    3.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9467   -4.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9409   -2.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2566   -2.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5605   -2.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2434   -0.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5379    0.2399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9506    0.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6536   -0.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6481   -2.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9454    1.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2419    2.4773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6438    2.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9  8  1  6  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  6 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  2 12  1  0  0  0  0 
 10 13  1  1  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 15 19  1  0  0  0  0 
 19 20  1  1  0  0  0 
 15 21  1  1  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30  4  1  0  0  0  0 
 28 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H32O9/c1-24-7-6-11-12(14(24)4-5-17(24)26)3-2-10-8-16(15(25)9-13(10)11)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h8-9,11-12,14,17-21,23,25-29H,2-7H2,1H3,(H,30,31)/t11-,12+,14-,17-,18?,19?,20?,21?,23?,24-/m0/s1

> <InChIKey>
JHQREQGUZKWDML-VIZOLVKTSA-N

> <SMILES>
OC1=C(OC2OC(C(C(C2O)O)O)C(O)=O)C=C3CC[C@@H]4[C@@H](C3=C1)CC[C@]5([C@H]4CC[C@@H]5O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H32O9

> <Major_Isotope_Mass>
464.204632604

> <ALogP>
-0.5734

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00151

> <Reaction>
3-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0158

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Hydroxy-estradiol

> <Precursor_SMILES>
C[C@]12CC[C@H]3[C@@H](CCC4=C3C=C(O)C(O)=C4)[C@@H]1CC[C@@H]2O

> <Precursor_InChI>
InChI=1S/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1

> <Precursor_InChIKey>
DILDHNKDVHLEQB-XSSYPUMDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
288.1725

$$$$
BTM00152
  CDK     09212211122D

 33 37  0  0  1  0  0  0  0  0999 V2000
   -5.3489    0.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0500   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0500   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3489   -2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   -0.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1500    0.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4500   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500    1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    1.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4500    0.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8700   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600    0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700    2.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3300    3.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072    3.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2563    6.4362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    5.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7488    5.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2184    7.0579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7492    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2176    4.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2874    3.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8190    2.7811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7964    3.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2898    1.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7574    2.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8247    0.5493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9  8  1  6  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  6 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  2 12  1  0  0  0  0 
 10 13  1  1  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 15 19  1  0  0  0  0 
 19 20  1  1  0  0  0 
 15 21  1  1  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 20  1  0  0  0  0 
 28 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H32O9/c1-24-7-6-11-12(3-2-10-8-15(25)16(26)9-13(10)11)14(24)4-5-17(24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h8-9,11-12,14,17-21,23,25-29H,2-7H2,1H3,(H,30,31)/t11-,12+,14-,17-,18?,19?,20?,21?,23?,24-/m0/s1

> <InChIKey>
VIRKUHAVNHFJLR-VIZOLVKTSA-N

> <SMILES>
OC1=C(O)C=C2CC[C@@H]3[C@@H](C2=C1)CC[C@]4([C@H]3CC[C@@H]4OC5OC(C(C(C5O)O)O)C(O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H32O9

> <Major_Isotope_Mass>
464.204632604

> <ALogP>
-0.4159

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00152

> <Reaction>
17-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0163

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Hydroxy-estradiol

> <Precursor_SMILES>
C[C@]12CC[C@H]3[C@@H](CCC4=C3C=C(O)C(O)=C4)[C@@H]1CC[C@@H]2O

> <Precursor_InChI>
InChI=1S/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1

> <Precursor_InChIKey>
DILDHNKDVHLEQB-XSSYPUMDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
288.1725

$$$$
BTM00152
  CDK     09212211122D

 33 37  0  0  1  0  0  0  0  0999 V2000
   -5.3489    0.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0500   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0500   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3489   -2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   -0.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1500    0.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4500   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500    1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    1.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4500    0.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8700   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600    0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700    2.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3300    3.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072    3.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2563    6.4362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    5.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7488    5.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2184    7.0579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7492    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2176    4.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2874    3.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8190    2.7811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7964    3.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2898    1.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7574    2.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8247    0.5493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9  8  1  6  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  6 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  2 12  1  0  0  0  0 
 10 13  1  1  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 15 19  1  0  0  0  0 
 19 20  1  1  0  0  0 
 15 21  1  1  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 20  1  0  0  0  0 
 28 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H32O9/c1-24-7-6-11-12(3-2-10-8-15(25)16(26)9-13(10)11)14(24)4-5-17(24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h8-9,11-12,14,17-21,23,25-29H,2-7H2,1H3,(H,30,31)/t11-,12+,14-,17-,18?,19?,20?,21?,23?,24-/m0/s1

> <InChIKey>
VIRKUHAVNHFJLR-VIZOLVKTSA-N

> <SMILES>
OC1=C(O)C=C2CC[C@@H]3[C@@H](C2=C1)CC[C@]4([C@H]3CC[C@@H]4OC5OC(C(C(C5O)O)O)C(O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H32O9

> <Major_Isotope_Mass>
464.204632604

> <ALogP>
-0.4159

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00152

> <Reaction>
17-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0164

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Hydroxy-estradiol

> <Precursor_SMILES>
C[C@]12CC[C@H]3[C@@H](CCC4=C3C=C(O)C(O)=C4)[C@@H]1CC[C@@H]2O

> <Precursor_InChI>
InChI=1S/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1

> <Precursor_InChIKey>
DILDHNKDVHLEQB-XSSYPUMDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
288.1725

$$$$
BTM00153
  CDK     09212211122D

 25 28  0  0  1  0  0  0  0  0999 V2000
   -5.3489    0.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0500   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0500   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3489   -2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   -0.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1500    0.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4500   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500    1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    1.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4500    0.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8700   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600    0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700    2.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3300    3.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072    3.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9470   -2.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6481   -2.0504    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6841   -0.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6124   -0.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9  8  1  6  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  6 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  2 12  1  0  0  0  0 
 10 13  1  1  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 15 19  1  0  0  0  0 
 19 20  1  1  0  0  0 
 15 21  1  1  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  2  0  0  0  0 
 23  4  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H24O6S/c1-18-7-6-11-12(14(18)4-5-17(18)20)3-2-10-8-16(24-25(21,22)23)15(19)9-13(10)11/h8-9,11-12,14,17,19-20H,2-7H2,1H3,(H,21,22,23)/t11-,12+,14-,17-,18-/m0/s1

> <InChIKey>
SAURDTOTDJOGPE-XSSYPUMDSA-N

> <SMILES>
OC1=C(OS(O)(=O)=O)C=C2CC[C@@H]3[C@@H](C2=C1)CC[C@]4([C@H]3CC[C@@H]4O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H24O6S

> <Major_Isotope_Mass>
368.129359488

> <ALogP>
0.8360000000000012

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00153

> <Reaction>
3-O-Sulfation of phenolic hydroxysteroid

> <Reaction_ID>
BTMR0512

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Hydroxy-estradiol

> <Precursor_SMILES>
C[C@]12CC[C@H]3[C@@H](CCC4=C3C=C(O)C(O)=C4)[C@@H]1CC[C@@H]2O

> <Precursor_InChI>
InChI=1S/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1

> <Precursor_InChIKey>
DILDHNKDVHLEQB-XSSYPUMDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
288.1725

$$$$
BTM00154
  CDK     09212211122D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -2.6175    1.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6119    0.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137    0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0189    1.7716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885   -0.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944   -1.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0019   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041   -1.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -0.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776    2.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5976    1.7761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976    2.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976    4.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1986    4.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5976    4.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025    6.2761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776    4.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210    4.7669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1965    1.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    2.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.2759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  3  9  1  0  0  0  0 
  2 10  1  0  0  0  0 
 11  5  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H16O8/c1-6(15)7-4-2-3-5-8(7)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h2-5,9-12,14,16-18H,1H3,(H,19,20)

> <InChIKey>
TTXFASNEMSFXCX-UHFFFAOYSA-N

> <SMILES>
O=C(C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=CC=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H16O8

> <Major_Isotope_Mass>
312.084517472

> <ALogP>
-0.3723000000000005

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00154

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Hydroxyacetophenone

> <Precursor_SMILES>
CC(=O)C1=CC=CC=C1O

> <Precursor_InChI>
InChI=1S/C8H8O2/c1-6(9)7-4-2-3-5-8(7)10/h2-5,10H,1H3

> <Precursor_InChIKey>
JECYUBVRTQDVAT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
136.0524

$$$$
BTM00155
  CDK     09212211122D

 27 27  0  0  1  0  0  0  0  0999 V2000
    2.2490    6.4502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    5.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3490    6.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9578    4.1957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3387    3.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594    3.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    3.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1539    4.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4555    3.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7519    4.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0536    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3500    4.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3448    5.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6516    3.4861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2490    8.7060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9501    7.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6509    8.7055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503    6.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508    5.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403    4.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9307    3.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9316    1.9418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2489    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5504    3.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2407    5.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5377    6.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21  5  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H26O11/c17-9(18)7-5-3-1-2-4-6-8(14(22)23)26-16-12(21)10(19)11(20)13(27-16)15(24)25/h8,10-13,16,19-21H,1-7H2,(H,17,18)(H,22,23)(H,24,25)/t8-,10?,11?,12?,13?,16?/m0/s1

> <InChIKey>
MSIDDBARNOAAOI-QTCIFPFESA-N

> <SMILES>
O=C(O)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)CCCCCCCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H26O11

> <Major_Isotope_Mass>
394.147511652

> <ALogP>
-4.434899999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00155

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Hydroxydecanedioic acid

> <Precursor_SMILES>
OC(CCCCCCCC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C10H18O5/c11-8(10(14)15)6-4-2-1-3-5-7-9(12)13/h8,11H,1-7H2,(H,12,13)(H,14,15)/t8-/m0/s1

> <Precursor_InChIKey>
LPIOYESQKJFWPQ-QMMMGPOBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
218.1154

$$$$
BTM00156
  CDK     09212211122D

 27 27  0  0  1  0  0  0  0  0999 V2000
   12.3327    2.9247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3275    4.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6239    5.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0259    5.1702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0207    6.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7294    4.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4278    5.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1314    4.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8298    5.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333    4.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317    5.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9353    4.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    5.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285    6.6343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6628    4.3799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9644    5.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9749    6.6435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2744    7.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5648    6.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8618    7.4029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5730    5.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8745    4.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2548    4.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2557    2.8804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2742    8.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5731    9.6446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9750    9.6442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 16 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H26O11/c17-8(14(22)23)6-4-2-1-3-5-7-9(18)26-16-12(21)10(19)11(20)13(27-16)15(24)25/h8,10-13,16-17,19-21H,1-7H2,(H,22,23)(H,24,25)/t8-,10?,11?,12?,13?,16?/m0/s1

> <InChIKey>
WEAWSKVVRPHOHA-QTCIFPFESA-N

> <SMILES>
O=C(O)[C@@H](O)CCCCCCCC(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H26O11

> <Major_Isotope_Mass>
394.147511652

> <ALogP>
-4.592399999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00156

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Hydroxydecanedioic acid

> <Precursor_SMILES>
OC(CCCCCCCC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C10H18O5/c11-8(10(14)15)6-4-2-1-3-5-7-9(12)13/h8,11H,1-7H2,(H,12,13)(H,14,15)/t8-/m0/s1

> <Precursor_InChIKey>
LPIOYESQKJFWPQ-QMMMGPOBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
218.1154

$$$$
BTM00157
  CDK     09212211122D

 27 27  0  0  1  0  0  0  0  0999 V2000
    0.6285    6.6343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    5.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6628    4.3799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9353    4.3888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9404    2.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317    5.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333    4.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8298    5.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1314    4.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4278    5.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7294    4.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0259    5.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3275    4.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3327    2.9247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6239    5.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9644    5.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9749    6.6435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2744    7.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5648    6.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8618    7.4029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5730    5.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8745    4.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2548    4.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2557    2.8804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2742    8.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5731    9.6446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9750    9.6442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 16  3  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H26O11/c17-8(6-4-2-1-3-5-7-9(18)19)15(25)27-16-12(22)10(20)11(21)13(26-16)14(23)24/h8,10-13,16-17,20-22H,1-7H2,(H,18,19)(H,23,24)/t8-,10?,11?,12?,13?,16?/m0/s1

> <InChIKey>
HMSNFLVDLLMRMJ-QTCIFPFESA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)[C@@H](O)CCCCCCCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H26O11

> <Major_Isotope_Mass>
394.147511652

> <ALogP>
-4.592399999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00157

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Hydroxydecanedioic acid

> <Precursor_SMILES>
OC(CCCCCCCC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C10H18O5/c11-8(10(14)15)6-4-2-1-3-5-7-9(12)13/h8,11H,1-7H2,(H,12,13)(H,14,15)/t8-/m0/s1

> <Precursor_InChIKey>
LPIOYESQKJFWPQ-QMMMGPOBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
218.1154

$$$$
BTM00158
  CDK     09212211122D

 19 18  0  0  1  0  0  0  0  0999 V2000
    5.1962   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.1009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.1009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  2  0  0  0  0 
 17  5  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H18O8S/c11-9(12)7-5-3-1-2-4-6-8(10(13)14)18-19(15,16)17/h8H,1-7H2,(H,11,12)(H,13,14)(H,15,16,17)/t8-/m0/s1

> <InChIKey>
XJSCXFJZWSKVDA-QMMMGPOBSA-N

> <SMILES>
O=C(O)[C@@H](OS(O)(=O)=O)CCCCCCCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H18O8S

> <Major_Isotope_Mass>
298.072238536

> <ALogP>
-2.8390000000000013

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00158

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Hydroxydecanedioic acid

> <Precursor_SMILES>
OC(CCCCCCCC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C10H18O5/c11-8(10(14)15)6-4-2-1-3-5-7-9(12)13/h8,11H,1-7H2,(H,12,13)(H,14,15)/t8-/m0/s1

> <Precursor_InChIKey>
LPIOYESQKJFWPQ-QMMMGPOBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
218.1154

$$$$
BTM00159
  CDK     09212211122D

 19 18  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 13  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H21NO6/c14-9(12(18)19)6-4-2-1-3-5-7-10(15)13-8-11(16)17/h9,14H,1-8H2,(H,13,15)(H,16,17)(H,18,19)/t9-/m0/s1

> <InChIKey>
INEHNAWPXBSEEN-VIFPVBQESA-N

> <SMILES>
O=C(O)[C@@H](O)CCCCCCCC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H21NO6

> <Major_Isotope_Mass>
275.13688739199995

> <ALogP>
-3.6268

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00159

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Hydroxydecanedioic acid

> <Precursor_SMILES>
OC(CCCCCCCC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C10H18O5/c11-8(10(14)15)6-4-2-1-3-5-7-9(12)13/h8,11H,1-7H2,(H,12,13)(H,14,15)/t8-/m0/s1

> <Precursor_InChIKey>
LPIOYESQKJFWPQ-QMMMGPOBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
218.1154

$$$$
BTM00160
  CDK     09212211122D

 19 18  0  0  1  0  0  0  0  0999 V2000
   12.9904    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H21NO6/c14-9(12(19)13-8-11(17)18)6-4-2-1-3-5-7-10(15)16/h9,14H,1-8H2,(H,13,19)(H,15,16)(H,17,18)/t9-/m0/s1

> <InChIKey>
OFBMBWQZARBCSL-VIFPVBQESA-N

> <SMILES>
O=C([C@@H](O)CCCCCCCC(=O)O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H21NO6

> <Major_Isotope_Mass>
275.13688739199995

> <ALogP>
-3.6268

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00160

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Hydroxydecanedioic acid

> <Precursor_SMILES>
OC(CCCCCCCC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C10H18O5/c11-8(10(14)15)6-4-2-1-3-5-7-9(12)13/h8,11H,1-7H2,(H,12,13)(H,14,15)/t8-/m0/s1

> <Precursor_InChIKey>
LPIOYESQKJFWPQ-QMMMGPOBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
218.1154

$$$$
BTM00161
  CDK     09212211122D

 33 36  0  0  0  0  0  0  0  0999 V2000
   -5.6543    0.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2200    0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200    1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6900    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500   -0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500   -0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   -1.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800   -1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2200    0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -5.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -7.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4500   -1.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8800   -1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9910    2.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8838    3.1596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2152    4.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6384    5.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9662    6.5284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7493    4.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1805    4.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4142    2.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5158    1.5441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1141    5.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4455    7.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6814    5.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  7 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  4 14  1  0  0  0  0 
  6 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
  5 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
  2 21  1  0  0  0  0 
 22  1  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H30N2O7/c1-25-11-4-12-26-17-6-3-2-5-14(17)7-8-15-13-16(9-10-18(15)26)32-24-21(29)19(27)20(28)22(33-24)23(30)31/h2-3,5-6,9-10,13,19-22,24-25,27-29H,4,7-8,11-12H2,1H3,(H,30,31)

> <InChIKey>
XJHAOJJEVSPMBA-UHFFFAOYSA-N

> <SMILES>
O(C1=CC2=C(N(C=3C=CC=CC3CC2)CCCNC)C=C1)C4OC(C(O)C(O)C4O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H30N2O7

> <Major_Isotope_Mass>
458.2053013

> <ALogP>
1.0266000000000033

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00161

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Hydroxydesipramine

> <Precursor_SMILES>
CNCCCN1C2=CC=CC=C2CCC2=C1C=CC(O)=C2

> <Precursor_InChI>
InChI=1S/C18H22N2O/c1-19-11-4-12-20-17-6-3-2-5-14(17)7-8-15-13-16(21)9-10-18(15)20/h2-3,5-6,9-10,13,19,21H,4,7-8,11-12H2,1H3

> <Precursor_InChIKey>
NVJBOLMRGMDGLD-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
282.1732

$$$$
BTM00162
  CDK     09212211122D

 33 37  0  0  1  0  0  0  0  0999 V2000
    4.3300    3.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700    2.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    1.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4500    0.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1500   -0.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1500    0.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4500   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0500   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3489   -2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0500   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3489    0.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500    1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600    0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072    3.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9467   -4.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9409   -2.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2566   -2.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5605   -2.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2434   -0.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5379    0.2399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9506    0.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6536   -0.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6481   -2.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9454    1.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2419    2.4773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6438    2.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  7 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  5 16  1  6  0  0  0 
  6 17  1  1  0  0  0 
 17 18  1  0  0  0  0 
  3 18  1  0  0  0  0 
  4 19  1  1  0  0  0 
 19 20  1  0  0  0  0 
  2 20  1  0  0  0  0 
  3 21  1  1  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 11  1  0  0  0  0 
 28 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H30O9/c1-24-7-6-11-12(14(24)4-5-17(24)26)3-2-10-8-16(15(25)9-13(10)11)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h8-9,11-12,14,18-21,23,25,27-29H,2-7H2,1H3,(H,30,31)/t11-,12+,14-,18?,19?,20?,21?,23?,24-/m0/s1

> <InChIKey>
OSGKEDCKMGOZOQ-BNTDUVGMSA-N

> <SMILES>
O=C1[C@@]2([C@H]([C@H]3[C@@H](C4=C(C=C(OC5OC(C(C(C5O)O)O)C(O)=O)C(=C4)O)CC3)CC2)CC1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H30O9

> <Major_Isotope_Mass>
462.18898254

> <ALogP>
-0.13109999999999578

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00162

> <Reaction>
3-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0158

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Hydroxyestrone

> <Precursor_SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C(O)=C3

> <Precursor_InChI>
InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1

> <Precursor_InChIKey>
SWINWPBPEKHUOD-JPVZDGGYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
286.1568

$$$$
BTM00163
  CDK     09212211122D

 25 28  0  0  1  0  0  0  0  0999 V2000
    4.3300    3.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700    2.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    1.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4500    0.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1500   -0.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1500    0.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4500   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0500   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3489   -2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0500   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3489    0.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500    1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600    0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072    3.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9470   -2.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6481   -2.0504    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6841   -0.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6124   -0.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  7 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  5 16  1  6  0  0  0 
  6 17  1  1  0  0  0 
 17 18  1  0  0  0  0 
  3 18  1  0  0  0  0 
  4 19  1  1  0  0  0 
 19 20  1  0  0  0  0 
  2 20  1  0  0  0  0 
  3 21  1  1  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  2  0  0  0  0 
 23 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H22O6S/c1-18-7-6-11-12(14(18)4-5-17(18)20)3-2-10-8-16(24-25(21,22)23)15(19)9-13(10)11/h8-9,11-12,14,19H,2-7H2,1H3,(H,21,22,23)/t11-,12+,14-,18-/m0/s1

> <InChIKey>
DTMWSKSAMRZGQH-JPVZDGGYSA-N

> <SMILES>
O=C1[C@@]2([C@H]([C@H]3[C@@H](C4=C(C=C(OS(O)(=O)=O)C(=C4)O)CC3)CC2)CC1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H22O6S

> <Major_Isotope_Mass>
366.113709424

> <ALogP>
1.2782999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00163

> <Reaction>
3-O-Sulfation of phenolic hydroxysteroid

> <Reaction_ID>
BTMR0512

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Hydroxyestrone

> <Precursor_SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C(O)=C3

> <Precursor_InChI>
InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1

> <Precursor_InChIKey>
SWINWPBPEKHUOD-JPVZDGGYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
286.1568

$$$$
BTM00164
  CDK     09212211122D

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.1569    0.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6800    1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500   -1.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2200   -1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6800    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800    1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100    0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500   -1.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1617   -0.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6988   -2.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6999   -3.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1581   -2.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559   -4.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6348   -1.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1039   -1.1669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6199   -0.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0879    1.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2325   -4.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2332   -5.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7645   -4.9379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
  6 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  4 12  1  0  0  0  0 
  5 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  2 14  1  0  0  0  0 
 15  1  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H18O7/c20-14-15(21)17(18(23)24)26-19(16(14)22)25-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8,14-17,19-22H,7H2,(H,23,24)

> <InChIKey>
ZLFOGQYAGDVXGP-UHFFFAOYSA-N

> <SMILES>
O(C1=CC2=C(C=3C=CC=CC3C2)C=C1)C4OC(C(O)C(O)C4O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H18O7

> <Major_Isotope_Mass>
358.105252916

> <ALogP>
1.5508

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00164

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Hydroxyfluorene

> <Precursor_SMILES>
OC1=CC2=C(C=C1)C1=C(C2)C=CC=C1

> <Precursor_InChI>
InChI=1S/C13H10O/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8,14H,7H2

> <Precursor_InChIKey>
ZDOIAPGLORMKTR-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.0731

$$$$
BTM00165
  CDK     09212211122D

 23 23  0  0  1  0  0  0  0  0999 V2000
    0.9578    4.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594    3.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    4.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646    1.9502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9681    1.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5662    1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    1.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1642    1.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4607    1.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4555    3.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7623    1.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422    6.4605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433    5.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3441    6.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435    4.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    3.4594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335    1.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239    1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248   -0.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9421    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2436    1.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339    3.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309    4.2188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  5  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H18O11/c13-5(14)3-1-2-4(10(18)19)22-12-8(17)6(15)7(16)9(23-12)11(20)21/h4,6-9,12,15-17H,1-3H2,(H,13,14)(H,18,19)(H,20,21)/t4-,6?,7?,8?,9?,12?/m0/s1

> <InChIKey>
OYJBVJGXSKSHFC-ZRUIGULRSA-N

> <SMILES>
O=C(O)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)CCCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H18O11

> <Major_Isotope_Mass>
338.084911396

> <ALogP>
-3.2828999999999997

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00165

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Hydroxyhexanedioic acid

> <Precursor_SMILES>
OC(CCCC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/t4-/m0/s1

> <Precursor_InChIKey>
OTTXIFWBPRRYOG-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
162.0528

$$$$
BTM00166
  CDK     09212211122D

 23 23  0  0  1  0  0  0  0  0999 V2000
   -3.9081   -0.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0084   -1.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    3.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741    3.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    5.5334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838    5.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    7.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4848    8.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838    8.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8887   10.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    7.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    8.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4827    5.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7819    6.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4825    4.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 12 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H18O11/c13-4(10(18)19)2-1-3-5(14)22-12-8(17)6(15)7(16)9(23-12)11(20)21/h4,6-9,12-13,15-17H,1-3H2,(H,18,19)(H,20,21)/t4-,6?,7?,8?,9?,12?/m0/s1

> <InChIKey>
RIKUNYLGHQNELL-ZRUIGULRSA-N

> <SMILES>
O=C(O)[C@@H](O)CCCC(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H18O11

> <Major_Isotope_Mass>
338.084911396

> <ALogP>
-3.4404

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00166

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Hydroxyhexanedioic acid

> <Precursor_SMILES>
OC(CCCC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/t4-/m0/s1

> <Precursor_InChIKey>
OTTXIFWBPRRYOG-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
162.0528

$$$$
BTM00167
  CDK     09212211122D

 23 23  0  0  1  0  0  0  0  0999 V2000
    2.5741    3.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    5.5334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    3.2789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3255    4.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -0.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838    5.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    7.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4848    8.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838    8.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8887   10.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    7.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    8.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4827    5.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7819    6.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4825    4.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 12  3  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H18O11/c13-4(2-1-3-5(14)15)11(21)23-12-8(18)6(16)7(17)9(22-12)10(19)20/h4,6-9,12-13,16-18H,1-3H2,(H,14,15)(H,19,20)/t4-,6?,7?,8?,9?,12?/m0/s1

> <InChIKey>
OJKYITOZAWHVAD-ZRUIGULRSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)[C@@H](O)CCCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H18O11

> <Major_Isotope_Mass>
338.084911396

> <ALogP>
-3.4404

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00167

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Hydroxyhexanedioic acid

> <Precursor_SMILES>
OC(CCCC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/t4-/m0/s1

> <Precursor_InChIKey>
OTTXIFWBPRRYOG-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
162.0528

$$$$
BTM00168
  CDK     09212211122D

 15 14  0  0  1  0  0  0  0  0999 V2000
    5.1962   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13  5  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H10O8S/c7-5(8)3-1-2-4(6(9)10)14-15(11,12)13/h4H,1-3H2,(H,7,8)(H,9,10)(H,11,12,13)/t4-/m0/s1

> <InChIKey>
OYJQIPUFXJXLSL-BYPYZUCNSA-N

> <SMILES>
O=C(O)[C@@H](OS(O)(=O)=O)CCCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H10O8S

> <Major_Isotope_Mass>
242.00963828

> <ALogP>
-1.6870000000000007

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00168

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Hydroxyhexanedioic acid

> <Precursor_SMILES>
OC(CCCC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/t4-/m0/s1

> <Precursor_InChIKey>
OTTXIFWBPRRYOG-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
162.0528

$$$$
BTM00169
  CDK     09212211122D

 15 14  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  9  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H13NO6/c10-5(8(14)15)2-1-3-6(11)9-4-7(12)13/h5,10H,1-4H2,(H,9,11)(H,12,13)(H,14,15)/t5-/m0/s1

> <InChIKey>
AQAMUCSFICSMEU-YFKPBYRVSA-N

> <SMILES>
O=C(O)[C@@H](O)CCCC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H13NO6

> <Major_Isotope_Mass>
219.07428713599998

> <ALogP>
-2.4748000000000014

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00169

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Hydroxyhexanedioic acid

> <Precursor_SMILES>
OC(CCCC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/t4-/m0/s1

> <Precursor_InChIKey>
OTTXIFWBPRRYOG-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
162.0528

$$$$
BTM00170
  CDK     09212211122D

 15 14  0  0  1  0  0  0  0  0999 V2000
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H13NO6/c10-5(2-1-3-6(11)12)8(15)9-4-7(13)14/h5,10H,1-4H2,(H,9,15)(H,11,12)(H,13,14)/t5-/m0/s1

> <InChIKey>
NOIOLHBXELTUDN-YFKPBYRVSA-N

> <SMILES>
O=C([C@@H](O)CCCC(=O)O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H13NO6

> <Major_Isotope_Mass>
219.07428713599998

> <ALogP>
-2.4748000000000014

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00170

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Hydroxyhexanedioic acid

> <Precursor_SMILES>
OC(CCCC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/t4-/m0/s1

> <Precursor_InChIKey>
OTTXIFWBPRRYOG-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
162.0528

$$$$
BTM00171
  CDK     09212211122D

 20 20  0  0  1  0  0  0  0  0999 V2000
    1.6112    3.0730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128    2.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092    3.0819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179    0.8275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6215    0.0730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2196    0.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5160    0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8176    0.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2888    5.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9899    4.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093    5.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901    3.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094    2.3367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199    0.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705    0.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714   -1.4265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2887    0.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5902    0.0910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2805    2.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775    3.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  5  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H18O9/c1-2-3-4(9(15)16)19-11-7(14)5(12)6(13)8(20-11)10(17)18/h4-8,11-14H,2-3H2,1H3,(H,15,16)(H,17,18)/t4-,5?,6?,7?,8?,11?/m0/s1

> <InChIKey>
MXJWLSKUXQWHSU-NVKUKWSTSA-N

> <SMILES>
O=C(O)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)CCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H18O9

> <Major_Isotope_Mass>
294.095082156

> <ALogP>
-3.0265999999999993

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00171

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Hydroxypentanoic acid

> <Precursor_SMILES>
CCCC(O)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H10O3/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/t4-/m0/s1

> <Precursor_InChIKey>
JRHWHSJDIILJAT-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
118.0629

$$$$
BTM00172
  CDK     09212211122D

 20 20  0  0  1  0  0  0  0  0999 V2000
   -0.0084    1.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    3.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    1.0245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9081    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    3.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    5.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    6.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    6.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    7.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    5.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    6.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    4.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    1.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9  3  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H18O9/c1-2-3-4(12)10(18)20-11-7(15)5(13)6(14)8(19-11)9(16)17/h4-8,11-15H,2-3H2,1H3,(H,16,17)/t4-,5?,6?,7?,8?,11?/m0/s1

> <InChIKey>
PQGBLMATQHFGLF-NVKUKWSTSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)[C@@H](O)CCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H18O9

> <Major_Isotope_Mass>
294.095082156

> <ALogP>
-3.1841

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00172

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Hydroxypentanoic acid

> <Precursor_SMILES>
CCCC(O)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H10O3/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/t4-/m0/s1

> <Precursor_InChIKey>
JRHWHSJDIILJAT-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
118.0629

$$$$
BTM00173
  CDK     09212211122D

 12 11  0  0  1  0  0  0  0  0999 V2000
    2.5981   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4594   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 10  5  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H10O6S/c1-2-3-4(5(6)7)11-12(8,9)10/h4H,2-3H2,1H3,(H,6,7)(H,8,9,10)/t4-/m0/s1

> <InChIKey>
GLZNCJAJRUNHIQ-BYPYZUCNSA-N

> <SMILES>
O=C(O)[C@@H](OS(O)(=O)=O)CCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H10O6S

> <Major_Isotope_Mass>
198.01980903999998

> <ALogP>
-1.430700000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00173

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Hydroxypentanoic acid

> <Precursor_SMILES>
CCCC(O)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H10O3/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/t4-/m0/s1

> <Precursor_InChIKey>
JRHWHSJDIILJAT-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
118.0629

$$$$
BTM00174
  CDK     09212211122D

 12 11  0  0  1  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H13NO4/c1-2-3-5(9)7(12)8-4-6(10)11/h5,9H,2-4H2,1H3,(H,8,12)(H,10,11)/t5-/m0/s1

> <InChIKey>
QMNBMAMQVNPACD-YFKPBYRVSA-N

> <SMILES>
O=C([C@@H](O)CCC)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H13NO4

> <Major_Isotope_Mass>
175.084457896

> <ALogP>
-2.2185

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00174

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Hydroxypentanoic acid

> <Precursor_SMILES>
CCCC(O)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H10O3/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/t4-/m0/s1

> <Precursor_InChIKey>
JRHWHSJDIILJAT-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
118.0629

$$$$
BTM00175
  CDK     09212211122D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -0.0084   -0.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    1.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    0.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997   -2.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    4.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    4.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    6.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    4.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    2.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    0.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  9  3  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H16O9/c1-3(2)4(12)10(18)20-11-7(15)5(13)6(14)8(19-11)9(16)17/h3,5-8,11,13-15H,1-2H3,(H,16,17)

> <InChIKey>
ADSCEGZRYSWRKH-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C(=O)C(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H16O9

> <Major_Isotope_Mass>
292.079432092

> <ALogP>
-1.5714999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00175

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Ketoisovaleric acid

> <Precursor_SMILES>
CC(C)C(=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)

> <Precursor_InChIKey>
QHKABHOOEWYVLI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
116.0473

$$$$
BTM00176
  CDK     09212211122D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H11NO4/c1-4(2)6(11)7(12)8-3-5(9)10/h4H,3H2,1-2H3,(H,8,12)(H,9,10)

> <InChIKey>
NIRBQVVQBZMIJF-UHFFFAOYSA-N

> <SMILES>
O=C(C(=O)C(C)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H11NO4

> <Major_Isotope_Mass>
173.068807832

> <ALogP>
-0.6059000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00176

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Ketoisovaleric acid

> <Precursor_SMILES>
CC(C)C(=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)

> <Precursor_InChIKey>
QHKABHOOEWYVLI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
116.0473

$$$$
BTM00177
  CDK     09212211122D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -2.6115    2.5157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0178    4.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2900    1.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    4.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987    4.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    4.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    6.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1997    7.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987    7.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6036    8.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    6.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0199    7.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1976    4.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4967    4.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1973    2.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  1 11  1  0  0  0  0 
 12  4  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H18O8/c1-3-7-4-5-8(9(6-7)21-2)22-15-12(18)10(16)11(17)13(23-15)14(19)20/h3-6,10-13,15-18H,1H2,2H3,(H,19,20)

> <InChIKey>
RRBFAJWNNUHFMC-UHFFFAOYSA-N

> <SMILES>
O(C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=CC(=C1)C=C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H18O8

> <Major_Isotope_Mass>
326.100167536

> <ALogP>
0.5504999999999992

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00177

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Methoxy-4-vinylphenol

> <Precursor_SMILES>
COC1=C(O)C=CC(C=C)=C1

> <Precursor_InChI>
InChI=1S/C9H10O2/c1-3-7-4-5-8(10)9(6-7)11-2/h3-6,10H,1H2,2H3

> <Precursor_InChIKey>
YOMSJEATGXXYPX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0680

$$$$
BTM00178
  CDK     09212211122D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.3722   -2.5324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730   -1.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -0.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3716    0.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2270    0.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260   -0.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256   -1.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2260   -2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8246   -2.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1236   -1.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6711   -1.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6706    2.7182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3716    1.9682    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943    1.7077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8585    3.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  1 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13  4  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H10O5S/c1-3-7-4-5-8(9(6-7)13-2)14-15(10,11)12/h3-6H,1H2,2H3,(H,10,11,12)

> <InChIKey>
FKCHAXAGQVCJPN-UHFFFAOYSA-N

> <SMILES>
O(C1=C(OS(O)(=O)=O)C=CC(=C1)C=C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H10O5S

> <Major_Isotope_Mass>
230.02489441999998

> <ALogP>
1.9598999999999989

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00178

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Methoxy-4-vinylphenol

> <Precursor_SMILES>
COC1=C(O)C=CC(C=C)=C1

> <Precursor_InChI>
InChI=1S/C9H10O2/c1-3-7-4-5-8(10)9(6-7)11-2/h3-6,10H,1H2,2H3

> <Precursor_InChIKey>
YOMSJEATGXXYPX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0680

$$$$
BTM00179
  CDK     09212211122D

 34 38  0  0  1  0  0  0  0  0999 V2000
   -5.3489    0.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0500   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0500   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3489   -2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   -0.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1500    0.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4500   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500    1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    1.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4500    0.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8700   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600    0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700    2.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3300    3.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072    3.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6481   -0.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9385   -4.3053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6364   -5.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6290   -6.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9228   -7.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3182   -7.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3087   -8.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0305   -6.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0364   -5.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3487   -4.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7286   -7.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230   -8.8095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4324   -6.5546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9  8  1  6  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  6 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  2 12  1  0  0  0  0 
 10 13  1  1  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 15 19  1  0  0  0  0 
 19 20  1  1  0  0  0 
 15 21  1  1  0  0  0 
  1 22  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31  4  1  0  0  0  0 
 29 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C25H34O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,18-22,24,26-29H,3-8H2,1-2H3,(H,30,31)/t12-,13+,15-,18-,19?,20?,21?,22?,24?,25-/m0/s1

> <InChIKey>
LLCPFVIBUZJITJ-RSEDQZHGSA-N

> <SMILES>
O(C1=C(OC2OC(C(C(C2O)O)O)C(O)=O)C=C3CC[C@@H]4[C@@H](C3=C1)CC[C@]5([C@H]4CC[C@@H]5O)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C25H34O9

> <Major_Isotope_Mass>
478.220282668

> <ALogP>
-0.32240000000000024

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00179

> <Reaction>
3-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0158

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Methoxyestradiol

> <Precursor_SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC(OC)=C(O)C=C3CC[C@@]21[H]

> <Precursor_InChI>
InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1

> <Precursor_InChIKey>
CQOQDQWUFQDJMK-SSTWWWIQSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
302.1881

$$$$
BTM00180
  CDK     09212211122D

 34 38  0  0  1  0  0  0  0  0999 V2000
   -5.3489    0.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0500   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0500   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3489   -2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   -0.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1500    0.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4500   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500    1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    1.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4500    0.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8700   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600    0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700    2.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3300    3.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072    3.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6481   -0.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2563    6.4362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    5.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7488    5.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2184    7.0579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7492    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2176    4.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2874    3.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8190    2.7811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7964    3.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2898    1.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7574    2.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8247    0.5493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9  8  1  6  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  6 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  2 12  1  0  0  0  0 
 10 13  1  1  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 15 19  1  0  0  0  0 
 19 20  1  1  0  0  0 
 15 21  1  1  0  0  0 
  1 22  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 20  1  0  0  0  0 
 29 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C25H34O9/c1-25-8-7-12-13(4-3-11-9-16(26)17(32-2)10-14(11)12)15(25)5-6-18(25)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,18-22,24,26-29H,3-8H2,1-2H3,(H,30,31)/t12-,13+,15-,18-,19?,20?,21?,22?,24?,25-/m0/s1

> <InChIKey>
UWPOIECNSLLZPQ-RSEDQZHGSA-N

> <SMILES>
O(C1=C(O)C=C2CC[C@@H]3[C@@H](C2=C1)CC[C@]4([C@H]3CC[C@@H]4OC5OC(C(C(C5O)O)O)C(O)=O)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C25H34O9

> <Major_Isotope_Mass>
478.220282668

> <ALogP>
-0.16490000000000027

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00180

> <Reaction>
17-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0163

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Methoxyestradiol

> <Precursor_SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC(OC)=C(O)C=C3CC[C@@]21[H]

> <Precursor_InChI>
InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1

> <Precursor_InChIKey>
CQOQDQWUFQDJMK-SSTWWWIQSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
302.1881

$$$$
BTM00180
  CDK     09212211122D

 34 38  0  0  1  0  0  0  0  0999 V2000
   -5.3489    0.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0500   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0500   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3489   -2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   -0.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1500    0.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4500   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500    1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    1.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4500    0.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8700   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600    0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700    2.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3300    3.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072    3.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6481   -0.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2563    6.4362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    5.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7488    5.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2184    7.0579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7492    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2176    4.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2874    3.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8190    2.7811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7964    3.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2898    1.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7574    2.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8247    0.5493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9  8  1  6  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  6 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  2 12  1  0  0  0  0 
 10 13  1  1  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 15 19  1  0  0  0  0 
 19 20  1  1  0  0  0 
 15 21  1  1  0  0  0 
  1 22  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 20  1  0  0  0  0 
 29 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C25H34O9/c1-25-8-7-12-13(4-3-11-9-16(26)17(32-2)10-14(11)12)15(25)5-6-18(25)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,18-22,24,26-29H,3-8H2,1-2H3,(H,30,31)/t12-,13+,15-,18-,19?,20?,21?,22?,24?,25-/m0/s1

> <InChIKey>
UWPOIECNSLLZPQ-RSEDQZHGSA-N

> <SMILES>
O(C1=C(O)C=C2CC[C@@H]3[C@@H](C2=C1)CC[C@]4([C@H]3CC[C@@H]4OC5OC(C(C(C5O)O)O)C(O)=O)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C25H34O9

> <Major_Isotope_Mass>
478.220282668

> <ALogP>
-0.16490000000000027

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00180

> <Reaction>
17-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0164

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Methoxyestradiol

> <Precursor_SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC(OC)=C(O)C=C3CC[C@@]21[H]

> <Precursor_InChI>
InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1

> <Precursor_InChIKey>
CQOQDQWUFQDJMK-SSTWWWIQSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
302.1881

$$$$
BTM00181
  CDK     09212211122D

 26 29  0  0  1  0  0  0  0  0999 V2000
   -5.3489    0.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0500   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0500   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3489   -2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   -0.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1500    0.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4500   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500    1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    1.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4500    0.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8700   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600    0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700    2.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3300    3.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072    3.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6481   -0.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9470   -2.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6481   -2.0504    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6841   -0.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6124   -0.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9  8  1  6  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  6 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  2 12  1  0  0  0  0 
 10 13  1  1  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 15 19  1  0  0  0  0 
 19 20  1  1  0  0  0 
 15 21  1  1  0  0  0 
  1 22  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  2  0  0  0  0 
 24  4  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H26O6S/c1-19-8-7-12-13(15(19)5-6-18(19)20)4-3-11-9-17(25-26(21,22)23)16(24-2)10-14(11)12/h9-10,12-13,15,18,20H,3-8H2,1-2H3,(H,21,22,23)/t12-,13+,15-,18-,19-/m0/s1

> <InChIKey>
HKVMUVAMCRTTDB-SSTWWWIQSA-N

> <SMILES>
O(C1=C(OS(O)(=O)=O)C=C2CC[C@@H]3[C@@H](C2=C1)CC[C@]4([C@H]3CC[C@@H]4O)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H26O6S

> <Major_Isotope_Mass>
382.145009552

> <ALogP>
1.087000000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00181

> <Reaction>
3-O-Sulfation of phenolic hydroxysteroid

> <Reaction_ID>
BTMR0512

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Methoxyestradiol

> <Precursor_SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC(OC)=C(O)C=C3CC[C@@]21[H]

> <Precursor_InChI>
InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1

> <Precursor_InChIKey>
CQOQDQWUFQDJMK-SSTWWWIQSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
302.1881

$$$$
BTM00182
  CDK     09212211122D

 21 22  0  0  0  0  0  0  0  0999 V2000
    5.2011    3.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    4.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998    4.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2953    5.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5874    6.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8889    5.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4963    4.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
 10  4  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H16O8/c1-19-6-4-2-3-5-7(6)20-13-10(16)8(14)9(15)11(21-13)12(17)18/h2-5,8-11,13-16H,1H3,(H,17,18)

> <InChIKey>
BVGHUFFNGDIDBF-UHFFFAOYSA-N

> <SMILES>
O(C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=CC=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H16O8

> <Major_Isotope_Mass>
300.084517472

> <ALogP>
-0.0011999999999994515

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00182

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Methoxyphenol

> <Precursor_SMILES>
COC1=C(O)C=CC=C1

> <Precursor_InChI>
InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3

> <Precursor_InChIKey>
LHGVFZTZFXWLCP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
124.0524

$$$$
BTM00183
  CDK     09212211122D

 19 19  0  0  1  0  0  0  0  0999 V2000
    2.9154    2.3319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205    0.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6241    0.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2222    0.0864    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5186    0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8202    0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2273   -1.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225    0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3120    2.3411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875    3.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779    2.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5749    3.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861    0.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5876    0.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9679    0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688   -1.4220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873    4.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2862    5.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3119    5.3418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4  7  1  6  0  0  0 
  8  3  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H18O8/c1-3-4(2)10(17)19-11-7(14)5(12)6(13)8(18-11)9(15)16/h4-8,11-14H,3H2,1-2H3,(H,15,16)/t4-,5?,6?,7?,8?,11?/m0/s1

> <InChIKey>
JZHMDTCXYURHRS-NVKUKWSTSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)[C@H](CC)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H18O8

> <Major_Isotope_Mass>
278.10016753599996

> <ALogP>
-1.9838999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00183

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Methylbutanoic acid

> <Precursor_SMILES>
CCC(C)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m0/s1

> <Precursor_InChIKey>
WLAMNBDJUVNPJU-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
102.0680

$$$$
BTM00184
  CDK     09212211122D

 11 10  0  0  1  0  0  0  0  0999 V2000
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  3  6  1  6  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)/t5-/m0/s1

> <InChIKey>
HOACIBQKYRHBOW-YFKPBYRVSA-N

> <SMILES>
O=C([C@H](CC)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H13NO3

> <Major_Isotope_Mass>
159.08954327599997

> <ALogP>
-1.0183

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00184

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Methylbutanoic acid

> <Precursor_SMILES>
CCC(C)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m0/s1

> <Precursor_InChIKey>
WLAMNBDJUVNPJU-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
102.0680

$$$$
BTM00185
  CDK     09212211122D

 26 26  0  0  0  0  0  0  0  0999 V2000
    2.2922   -2.1017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8141   -1.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461   -2.9987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2962   -0.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    1.0615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0002   -1.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3018   -0.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3070    1.0525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5983   -1.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9950   -2.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725   -0.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0505   -1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5268   -1.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423   -3.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8056    1.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5064    1.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5062   -0.4343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2075    1.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    1.0659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875    1.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875    3.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889    4.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    4.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9125    5.5659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2075    3.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5086    4.0524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20  5  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H18O13/c1-3(9(19)20)13(12(23)24,2-4(14)15)26-11-7(18)5(16)6(17)8(25-11)10(21)22/h3,5-8,11,16-18H,2H2,1H3,(H,14,15)(H,19,20)(H,21,22)(H,23,24)

> <InChIKey>
WEVYJAKQSMABTB-UHFFFAOYSA-N

> <SMILES>
O=C(O)C(OC1OC(C(O)=O)C(C(C1O)O)O)(C(C(=O)O)C)CC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H18O13

> <Major_Isotope_Mass>
382.07474063599994

> <ALogP>
-2.7797000000000014

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00185

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Methylcitric acid

> <Precursor_SMILES>
CC(C(O)=O)C(O)(CC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)

> <Precursor_InChIKey>
YNOXCRMFGMSKIJ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
206.0426

$$$$
BTM00186
  CDK     09212211122D

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.9824   -1.8330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043   -1.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136   -0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4627    0.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116   -0.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168    1.3212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -0.9333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048   -2.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777    2.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    1.3391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    3.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5690    4.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890    3.5891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    4.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    5.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4900    6.5756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890    6.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939    8.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5690    5.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2704    6.5799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4879    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    4.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4876    2.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 15 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H18O13/c1-3(9(18)19)13(24,12(22)23)2-4(14)25-11-7(17)5(15)6(16)8(26-11)10(20)21/h3,5-8,11,15-17,24H,2H2,1H3,(H,18,19)(H,20,21)(H,22,23)

> <InChIKey>
BGQOCGYNLUJUHA-UHFFFAOYSA-N

> <SMILES>
O=C(O)C(O)(C(C(=O)O)C)CC(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H18O13

> <Major_Isotope_Mass>
382.074740636

> <ALogP>
-2.9372000000000016

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00186

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Methylcitric acid

> <Precursor_SMILES>
CC(C(O)=O)C(O)(CC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)

> <Precursor_InChIKey>
YNOXCRMFGMSKIJ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
206.0426

$$$$
BTM00187
  CDK     09212211122D

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.9824   -1.8330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043   -1.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136   -0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4627    0.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777    2.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    1.3391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    3.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204    2.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116   -0.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168    1.3212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -0.9333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5690    4.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890    3.5891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    4.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    5.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4900    6.5756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890    6.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939    8.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5690    5.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2704    6.5799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4879    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    4.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4876    2.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 15  9  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H18O13/c1-3(13(24,12(22)23)2-4(14)15)10(21)26-11-7(18)5(16)6(17)8(25-11)9(19)20/h3,5-8,11,16-18,24H,2H2,1H3,(H,14,15)(H,19,20)(H,22,23)

> <InChIKey>
ZCMVFOXQNSBOOF-UHFFFAOYSA-N

> <SMILES>
O=C(O)C(O)(C(C(=O)OC1OC(C(O)C(O)C1O)C(O)=O)C)CC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H18O13

> <Major_Isotope_Mass>
382.074740636

> <ALogP>
-2.9372000000000016

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00187

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Methylcitric acid

> <Precursor_SMILES>
CC(C(O)=O)C(O)(CC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)

> <Precursor_InChIKey>
YNOXCRMFGMSKIJ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
206.0426

$$$$
BTM00188
  CDK     09212211122D

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.2996    4.0200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156    2.6212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    5.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    6.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945    5.5200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5857    7.7744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    6.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3740    4.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3422    3.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340    1.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8185    3.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 15  3  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H18O13/c1-3(9(19)20)13(24,2-4(14)15)12(23)26-11-7(18)5(16)6(17)8(25-11)10(21)22/h3,5-8,11,16-18,24H,2H2,1H3,(H,14,15)(H,19,20)(H,21,22)

> <InChIKey>
VXFQTVHVEUXVQG-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C(O)(C(C(=O)O)C)CC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H18O13

> <Major_Isotope_Mass>
382.074740636

> <ALogP>
-2.9372000000000016

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00188

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Methylcitric acid

> <Precursor_SMILES>
CC(C(O)=O)C(O)(CC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)

> <Precursor_InChIKey>
YNOXCRMFGMSKIJ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
206.0426

$$$$
BTM00189
  CDK     09212211122D

 18 17  0  0  0  0  0  0  0  0999 V2000
    3.4460   -3.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557   -1.6386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H13NO8/c1-4(7(14)15)9(18,8(16)17)2-5(11)10-3-6(12)13/h4,18H,2-3H2,1H3,(H,10,11)(H,12,13)(H,14,15)(H,16,17)

> <InChIKey>
YEIBMVYUJOVBDQ-UHFFFAOYSA-N

> <SMILES>
O=C(O)C(O)(C(C(=O)O)C)CC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H13NO8

> <Major_Isotope_Mass>
263.064116376

> <ALogP>
-1.9716

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00189

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Methylcitric acid

> <Precursor_SMILES>
CC(C(O)=O)C(O)(CC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)

> <Precursor_InChIKey>
YNOXCRMFGMSKIJ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
206.0426

$$$$
BTM00190
  CDK     09212211122D

 18 17  0  0  0  0  0  0  0  0999 V2000
    3.4460   -3.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557   -1.6386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  6  9  1  0  0  0  0 
  4 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H13NO8/c1-4(7(15)10-3-6(13)14)9(18,8(16)17)2-5(11)12/h4,18H,2-3H2,1H3,(H,10,15)(H,11,12)(H,13,14)(H,16,17)

> <InChIKey>
RDANWPFETRLQSM-UHFFFAOYSA-N

> <SMILES>
O=C(O)C(O)(C(C(=O)NCC(O)=O)C)CC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H13NO8

> <Major_Isotope_Mass>
263.064116376

> <ALogP>
-1.9716

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00190

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Methylcitric acid

> <Precursor_SMILES>
CC(C(O)=O)C(O)(CC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)

> <Precursor_InChIKey>
YNOXCRMFGMSKIJ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
206.0426

$$$$
BTM00191
  CDK     09212211122D

 18 17  0  0  0  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3483   -3.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8711   -3.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124   -4.4577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  3 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H13NO8/c1-4(7(15)16)9(18,2-5(11)12)8(17)10-3-6(13)14/h4,18H,2-3H2,1H3,(H,10,17)(H,11,12)(H,13,14)(H,15,16)

> <InChIKey>
CFCMRFAICJDRDS-UHFFFAOYSA-N

> <SMILES>
O=C(C(O)(C(C(=O)O)C)CC(=O)O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H13NO8

> <Major_Isotope_Mass>
263.064116376

> <ALogP>
-1.9716

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00191

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Methylcitric acid

> <Precursor_SMILES>
CC(C(O)=O)C(O)(CC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)

> <Precursor_InChIKey>
YNOXCRMFGMSKIJ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
206.0426

$$$$
BTM00192
  CDK     09212211122D

 18 18  0  0  0  0  0  0  0  0999 V2000
   -3.5826    2.0577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5851    3.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2873    4.3099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9870    3.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3107    4.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3082    5.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8854    4.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1849    3.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4840    4.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4835    5.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1890    6.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8899    5.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1847    2.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069    4.3230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2091    3.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2116    2.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9088    4.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6110    3.5664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  7 12  1  0  0  0  0 
  8 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  5  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H14N2O4/c1-8-4-2-3-5-9(8)12(18)14-6-10(15)13-7-11(16)17/h2-5H,6-7H2,1H3,(H,13,15)(H,14,18)(H,16,17)

> <InChIKey>
FXCXITIOKXVESK-UHFFFAOYSA-N

> <SMILES>
O=C(NCC(=O)NCC(O)=O)C1=C(C=CC=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H14N2O4

> <Major_Isotope_Mass>
250.095356928

> <ALogP>
0.2566999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00192

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Methylhippuric acid

> <Precursor_SMILES>
CC1=CC=CC=C1C(=O)NCC(O)=O

> <Precursor_InChI>
InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)

> <Precursor_InChIKey>
YOEBAVRJHRCKRE-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
193.0738

$$$$
BTM00193
  CDK     09212211122D

 22 22  0  0  1  0  0  0  0  0999 V2000
    7.4581    3.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4633    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7649    1.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    1.2182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8652    1.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    1.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671    1.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    3.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9707    1.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1720   -0.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309    1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414    3.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    4.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395    1.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410    1.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222   -0.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407    5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396    6.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415    6.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  4 10  1  1  0  0  0 
 11  9  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H18O10/c1-4(10(17)18)2-3-5(13)21-12-8(16)6(14)7(15)9(22-12)11(19)20/h4,6-9,12,14-16H,2-3H2,1H3,(H,17,18)(H,19,20)/t4-,6?,7?,8?,9?,12?/m0/s1

> <InChIKey>
CXNTYPITLGUPNY-ZRUIGULRSA-N

> <SMILES>
O=C(O)[C@H](CCC(=O)OC1OC(C(O)C(O)C1O)C(O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H18O10

> <Major_Isotope_Mass>
322.089996776

> <ALogP>
-1.6965999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00193

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Methylpentanedioic acid

> <Precursor_SMILES>
CC(CCC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m0/s1

> <Precursor_InChIKey>
AQYCMVICBNBXNA-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
146.0579

$$$$
BTM00194
  CDK     09212211122D

 22 22  0  0  1  0  0  0  0  0999 V2000
    2.2594    3.4502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646    1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681    1.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5662    1.2047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8626    1.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1642    1.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4607    1.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4555    3.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7623    1.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713   -0.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335    1.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    3.4594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435    4.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339    3.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309    4.2188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9421    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2436    1.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239    1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248   -0.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433    5.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422    6.4605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3441    6.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  4 10  1  6  0  0  0 
 11  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H18O10/c1-4(2-3-5(13)14)11(20)22-12-8(17)6(15)7(16)9(21-12)10(18)19/h4,6-9,12,15-17H,2-3H2,1H3,(H,13,14)(H,18,19)/t4-,6?,7?,8?,9?,12?/m0/s1

> <InChIKey>
KTRSJMHXBZWLTF-ZRUIGULRSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)[C@H](CCC(=O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H18O10

> <Major_Isotope_Mass>
322.089996776

> <ALogP>
-1.6965999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00194

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Methylpentanedioic acid

> <Precursor_SMILES>
CC(CCC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m0/s1

> <Precursor_InChIKey>
AQYCMVICBNBXNA-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
146.0579

$$$$
BTM00195
  CDK     09212211122D

 14 13  0  0  1  0  0  0  0  0999 V2000
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  4  9  1  1  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H13NO5/c1-5(8(13)14)2-3-6(10)9-4-7(11)12/h5H,2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t5-/m0/s1

> <InChIKey>
XABAUDFPVXPMDW-YFKPBYRVSA-N

> <SMILES>
O=C(O)[C@H](CCC(=O)NCC(O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H13NO5

> <Major_Isotope_Mass>
203.07937251599998

> <ALogP>
-0.7309999999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00195

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Methylpentanedioic acid

> <Precursor_SMILES>
CC(CCC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m0/s1

> <Precursor_InChIKey>
AQYCMVICBNBXNA-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
146.0579

$$$$
BTM00196
  CDK     09212211122D

 14 13  0  0  1  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  3  9  1  6  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H13NO5/c1-5(2-3-6(10)11)8(14)9-4-7(12)13/h5H,2-4H2,1H3,(H,9,14)(H,10,11)(H,12,13)/t5-/m0/s1

> <InChIKey>
TYPIHTHJWGKUNB-YFKPBYRVSA-N

> <SMILES>
O=C([C@H](CCC(=O)O)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H13NO5

> <Major_Isotope_Mass>
203.07937251599998

> <ALogP>
-0.7309999999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00196

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Methylpentanedioic acid

> <Precursor_SMILES>
CC(CCC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m0/s1

> <Precursor_InChIKey>
AQYCMVICBNBXNA-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
146.0579

$$$$
BTM00197
  CDK     09212211122D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.5389    1.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    0.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400    1.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500    0.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500   -0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500   -0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500    0.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400   -1.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400   -0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8381    0.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8436   -0.9078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1406   -1.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4334   -0.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7279   -1.6799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4466    0.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7505    1.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1309    1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1367    2.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1354   -3.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4319   -3.9173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8338   -3.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  4  9  2  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  2 11  1  0  0  0  0 
 12  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H16O7/c17-11-12(18)14(15(20)21)23-16(13(11)19)22-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11-14,16-19H,(H,20,21)

> <InChIKey>
GIRALEWNTWEAKH-UHFFFAOYSA-N

> <SMILES>
O(C1=CC=2C(=CC=CC2)C=C1)C3OC(C(O)C(O)C3O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H16O7

> <Major_Isotope_Mass>
320.089602852

> <ALogP>
0.7962000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00197

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Naphthalenol

> <Precursor_SMILES>
OC1=CC2=C(C=CC=C2)C=C1

> <Precursor_InChI>
InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H

> <Precursor_InChIKey>
JWAZRIHNYRIHIV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
144.0575

$$$$
BTM00198
  CDK     09212211122D

 30 29  0  0  0  0  0  0  0  0999 V2000
   14.2894   -6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
 13 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H33N3O7S/c1-2-3-4-5-6-13(9-10-23)30-12-15(18(27)21-11-17(25)26)22-16(24)8-7-14(20)19(28)29/h10,13-15H,2-9,11-12,20H2,1H3,(H,21,27)(H,22,24)(H,25,26)(H,28,29)

> <InChIKey>
TYPBCGOOKFMEPX-UHFFFAOYSA-N

> <SMILES>
O=CCC(CCCCCC)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H33N3O7S

> <Major_Isotope_Mass>
447.20392139599994

> <ALogP>
-4.2628

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00198

> <Reaction>
GSH-conjugation of alpha,beta-unsaturated carbonyl

> <Reaction_ID>
BTMR0229

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Nonenal

> <Precursor_SMILES>
CCCCCCC=CC=O

> <Precursor_InChI>
InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3

> <Precursor_InChIKey>
BSAIUMLZVGUGKX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
140.1201

$$$$
BTM00199
  CDK     09212211122D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976    4.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1994    3.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4961    4.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7980    3.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8032    1.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5065    1.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2046    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917    5.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    6.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931    5.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    4.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4  9  1  0  0  0  0 
  3 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2 13  1  0  0  0  0 
 14  1  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H18O7/c19-13-14(20)16(17(22)23)25-18(15(13)21)24-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13-16,18-21H,(H,22,23)

> <InChIKey>
AKSKFIDXFDAABG-UHFFFAOYSA-N

> <SMILES>
O(C1=C(C2=CC=CC=C2)C=CC=C1)C3OC(C(O)C(O)C3O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H18O7

> <Major_Isotope_Mass>
346.105252916

> <ALogP>
1.4061999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00199

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Phenylphenol

> <Precursor_SMILES>
OC1=C(C=CC=C1)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H

> <Precursor_InChIKey>
LLEMOWNGBBNAJR-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
170.0731

$$$$
BTM00200
  CDK     09212211122D

 13 13  0  0  1  0  0  0  0  0999 V2000
    3.5264   -1.7100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5262   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251    0.5402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1251   -0.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4251    0.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4251    2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1251    2.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251    2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700   -0.2108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711    0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713    2.0394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281   -0.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2270    0.5398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  6  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H14N2O3/c11-7(12)5-10-8(13)6-3-1-2-4-9-6/h6,9H,1-5H2,(H,10,13)(H,11,12)/t6-/m0/s1

> <InChIKey>
JZCKHQRDIRKADO-LURJTMIESA-N

> <SMILES>
O=C([C@H]1NCCCC1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H14N2O3

> <Major_Isotope_Mass>
186.10044230799997

> <ALogP>
-2.506300000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00200

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Piperidinecarboxylic acid

> <Precursor_SMILES>
OC(=O)C1CCCCN1

> <Precursor_InChI>
InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1

> <Precursor_InChIKey>
HXEACLLIILLPRG-YFKPBYRVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
129.0789

$$$$
BTM00201
  CDK     09212211122D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -1.0124    0.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0176    1.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2788    2.6784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3192    2.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6842    2.0569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6965    3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9510    4.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4815    4.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805    1.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909    0.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8905   -0.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1808    0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4778   -0.3446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    1.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4905    2.6605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708    2.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8717    4.1779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8902   -1.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891   -2.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5911   -2.5859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  4  8  2  0  0  0  0 
  3  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H13NO8/c13-5-6(14)8(9(16)17)19-11(7(5)15)20-10(18)4-2-1-3-12-4/h1-3,5-8,11-15H,(H,16,17)

> <InChIKey>
WBQBIQKAPKPGJQ-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=2NC=CC2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H13NO8

> <Major_Isotope_Mass>
287.064116376

> <ALogP>
-0.9733999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00201

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Pyrrolecarboxylic acid

> <Precursor_SMILES>
OC(=O)C1=CC=CN1

> <Precursor_InChI>
InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)

> <Precursor_InChIKey>
WRHZVMBBRYBTKZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
111.0320

$$$$
BTM00202
  CDK     09212211122D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -2.2473    0.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2473    1.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5464    2.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9135    1.8446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9219    2.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1719    4.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7035    3.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9488    1.7025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    2.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    3.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3507    1.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9483    2.4525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  3  7  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H8N2O3/c10-6(11)4-9-7(12)5-2-1-3-8-5/h1-3,8H,4H2,(H,9,12)(H,10,11)

> <InChIKey>
GCBXCOXVQXMSOS-UHFFFAOYSA-N

> <SMILES>
O=C(C=1NC=CC1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H8N2O3

> <Major_Isotope_Mass>
168.053492116

> <ALogP>
-0.007800000000000362

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00202

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Pyrrolecarboxylic acid

> <Precursor_SMILES>
OC(=O)C1=CC=CN1

> <Precursor_InChI>
InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)

> <Precursor_InChIKey>
WRHZVMBBRYBTKZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
111.0320

$$$$
BTM00203
  CDK     09212211122D

 22 22  0  0  1  0  0  0  0  0999 V2000
    2.6055   -1.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9019   -0.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2036   -1.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    1.0228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1932    1.7773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4948    1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -0.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7913    1.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951    1.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987    1.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116    6.2786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127    5.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0135    6.2781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3129    4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0134    3.2775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029    1.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933    1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2942   -0.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115    1.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9130    1.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6033    3.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9003    4.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 10  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H17NO10/c1-3(13)12-4(9(17)18)2-21-11-7(16)5(14)6(15)8(22-11)10(19)20/h4-8,11,14-16H,2H2,1H3,(H,12,13)(H,17,18)(H,19,20)/t4-,5?,6?,7?,8?,11?/m0/s1

> <InChIKey>
OKUUJEVAINVYPG-NVKUKWSTSA-N

> <SMILES>
O=C(O)[C@@H](NC(=O)C)COC1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H17NO10

> <Major_Isotope_Mass>
323.08524574399996

> <ALogP>
-3.115199999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00203

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-acetamido-3-hydroxypropanoic acid

> <Precursor_SMILES>
CC(=O)NC(CO)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/t4-/m0/s1

> <Precursor_InChIKey>
JJIHLJJYMXLCOY-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
147.0531

$$$$
BTM00204
  CDK     09212211122D

 14 13  0  0  1  0  0  0  0  0999 V2000
    5.1962   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7584    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H9NO7S/c1-3(7)6-4(5(8)9)2-13-14(10,11)12/h4H,2H2,1H3,(H,6,7)(H,8,9)(H,10,11,12)/t4-/m0/s1

> <InChIKey>
PFZCXBMNHLWXIS-BYPYZUCNSA-N

> <SMILES>
O=C(O)[C@@H](NC(=O)C)COS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H9NO7S

> <Major_Isotope_Mass>
227.00997262799999

> <ALogP>
-1.5192999999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00204

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2-acetamido-3-hydroxypropanoic acid

> <Precursor_SMILES>
CC(=O)NC(CO)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/t4-/m0/s1

> <Precursor_InChIKey>
JJIHLJJYMXLCOY-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
147.0531

$$$$
BTM00205
  CDK     09212211122D

 14 13  0  0  1  0  0  0  0  0999 V2000
    5.1962   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7942   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H12N2O5/c1-4(11)9-5(3-10)7(14)8-2-6(12)13/h5,10H,2-3H2,1H3,(H,8,14)(H,9,11)(H,12,13)/t5-/m0/s1

> <InChIKey>
DZSFFSREGMDONQ-YFKPBYRVSA-N

> <SMILES>
O=C([C@@H](NC(=O)C)CO)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H12N2O5

> <Major_Isotope_Mass>
204.07462148399998

> <ALogP>
-2.3071000000000006

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00205

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
2-acetamido-3-hydroxypropanoic acid

> <Precursor_SMILES>
CC(=O)NC(CO)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/t4-/m0/s1

> <Precursor_InChIKey>
JJIHLJJYMXLCOY-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
147.0531

$$$$
BTM00206
  CDK     09212211122D

 38 42  0  0  1  0  0  0  0  0999 V2000
    5.0522    2.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7558    1.4518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3358    0.9918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3358   -0.5082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0358   -1.2582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2642   -0.5082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5642   -1.2582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5642   -2.7582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8642   -3.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642   -2.7582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4631   -3.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642   -1.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8642   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642   -3.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0358   -2.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642    0.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642    0.9918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0358    1.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5631    1.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7558   -0.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6458    0.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930    2.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480    3.2595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4560    3.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8280    4.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    4.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8730   -5.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1749   -5.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1818   -7.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8877   -8.0394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4924   -8.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5014   -9.5223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7803   -7.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7749   -5.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4628   -5.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0819   -8.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0871   -9.5186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3784   -7.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  1  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  7 13  1  0  0  0  0 
  8 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  5 15  1  6  0  0  0 
  7 16  1  1  0  0  0 
  6 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  3 18  1  0  0  0  0 
 17 19  1  1  0  0  0 
  4 20  1  1  0  0  0 
 20 21  1  0  0  0  0 
  2 21  1  1  0  0  0 
  3 22  1  1  0  0  0 
  2 23  1  0  0  0  0 
 23 24  1  1  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 11  1  0  0  0  0 
 33 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C27H44O11/c1-25-7-5-13(37-24-21(33)19(31)20(32)22(38-24)23(34)35)9-12(25)3-4-14-15-6-8-27(36,17(30)11-28)26(15,2)10-16(29)18(14)25/h12-22,24,28-33,36H,3-11H2,1-2H3,(H,34,35)/t12-,13-,14+,15+,16+,17+,18-,19?,20?,21?,22?,24?,25+,26+,27+/m1/s1

> <InChIKey>
GXPICAJCOMDHSU-ZZAIMQORSA-N

> <SMILES>
O[C@]1([C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@@H](C[C@H](OC5OC(C(C(C5O)O)O)C(O)=O)CC4)CC3)C)[C@H](C2)O)CC1)C)[C@@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C27H44O11

> <Major_Isotope_Mass>
544.288362228

> <ALogP>
-3.3922999999999948

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00206

> <Reaction>
3-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0157

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
20alpha-Cortol

> <Precursor_SMILES>
[H][C@@]12CC[C@](O)([C@@H](O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C

> <Precursor_InChI>
InChI=1S/C21H36O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-18,22-26H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,17+,18-,19+,20+,21+/m1/s1

> <Precursor_InChIKey>
FFPUNPBUZDTHJI-XPOJVAQCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
368.2562

$$$$
BTM00207
  CDK     09212211122D

 38 42  0  0  1  0  0  0  0  0999 V2000
    5.0522    2.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7558    1.4518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3358    0.9918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3358   -0.5082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0358   -1.2582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2642   -0.5082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5642   -1.2582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5642   -2.7582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8642   -3.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642   -2.7582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4631   -3.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642   -1.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8642   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642   -3.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0358   -2.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642    0.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642    0.9918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0358    1.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5631    1.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7558   -0.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6458    0.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930    2.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480    3.2595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4560    3.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8280    4.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    4.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6448    3.7064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6441    2.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9625    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2638    2.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9545   -0.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2516   -0.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643   -0.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3646   -0.0570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3539    1.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643   -2.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9633   -3.0576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3652   -3.0576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  1  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  7 13  1  0  0  0  0 
  8 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  5 15  1  6  0  0  0 
  7 16  1  1  0  0  0 
  6 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  3 18  1  0  0  0  0 
 17 19  1  1  0  0  0 
  4 20  1  1  0  0  0 
 20 21  1  0  0  0  0 
  2 21  1  1  0  0  0 
  3 22  1  1  0  0  0 
  2 23  1  0  0  0  0 
 23 24  1  1  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35  1  1  0  0  0  0 
 33 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C27H44O11/c1-25-7-5-13(29)9-12(25)3-4-14-15-6-8-27(17(31)11-28,26(15,2)10-16(30)18(14)25)38-24-21(34)19(32)20(33)22(37-24)23(35)36/h12-22,24,28-34H,3-11H2,1-2H3,(H,35,36)/t12-,13-,14+,15+,16+,17+,18-,19?,20?,21?,22?,24?,25+,26+,27+/m1/s1

> <InChIKey>
VDRCJKFRMLZUDO-ZZAIMQORSA-N

> <SMILES>
O([C@]1([C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@@H](C[C@H](O)CC4)CC3)C)[C@H](C2)O)CC1)C)[C@@H](O)CO)C5OC(C(C(C5O)O)O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C27H44O11

> <Major_Isotope_Mass>
544.288362228

> <ALogP>
-3.3922999999999948

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00207

> <Reaction>
17-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0163

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
20alpha-Cortol

> <Precursor_SMILES>
[H][C@@]12CC[C@](O)([C@@H](O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C

> <Precursor_InChI>
InChI=1S/C21H36O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-18,22-26H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,17+,18-,19+,20+,21+/m1/s1

> <Precursor_InChIKey>
FFPUNPBUZDTHJI-XPOJVAQCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
368.2562

$$$$
BTM00208
  CDK     09212211122D

 30 33  0  0  1  0  0  0  0  0999 V2000
    5.0522    2.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7558    1.4518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3358    0.9918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3358   -0.5082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0358   -1.2582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2642   -0.5082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5642   -1.2582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5642   -2.7582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8642   -3.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642   -2.7582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4631   -3.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642   -1.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8642   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642   -3.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0358   -2.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642    0.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642    0.9918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0358    1.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5631    1.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7558   -0.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6458    0.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930    2.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480    3.2595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4560    3.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8280    4.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    4.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7618   -5.7587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4628   -5.0084    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9496   -6.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9857   -4.7477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  1  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  7 13  1  0  0  0  0 
  8 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  5 15  1  6  0  0  0 
  7 16  1  1  0  0  0 
  6 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  3 18  1  0  0  0  0 
 17 19  1  1  0  0  0 
  4 20  1  1  0  0  0 
 20 21  1  0  0  0  0 
  2 21  1  1  0  0  0 
  3 22  1  1  0  0  0 
  2 23  1  0  0  0  0 
 23 24  1  1  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 30  2  0  0  0  0 
 28 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H36O8S/c1-19-7-5-13(29-30(26,27)28)9-12(19)3-4-14-15-6-8-21(25,17(24)11-22)20(15,2)10-16(23)18(14)19/h12-18,22-25H,3-11H2,1-2H3,(H,26,27,28)/t12-,13-,14+,15+,16+,17+,18-,19+,20+,21+/m1/s1

> <InChIKey>
BSJVCJDVOVLEKW-XPOJVAQCSA-N

> <SMILES>
O[C@]1([C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@@H](C[C@H](OS(O)(=O)=O)CC4)CC3)C)[C@H](C2)O)CC1)C)[C@@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H36O8S

> <Major_Isotope_Mass>
448.21308911200003

> <ALogP>
-1.7963999999999989

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00208

> <Reaction>
3-OH-Sulfation of sterol

> <Reaction_ID>
BTMR0503

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
20alpha-Cortol

> <Precursor_SMILES>
[H][C@@]12CC[C@](O)([C@@H](O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C

> <Precursor_InChI>
InChI=1S/C21H36O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-18,22-26H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,17+,18-,19+,20+,21+/m1/s1

> <Precursor_InChIKey>
FFPUNPBUZDTHJI-XPOJVAQCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
368.2562

$$$$
BTM00209
  CDK     09212211122D

 41 45  0  0  1  0  0  0  0  0999 V2000
    8.0605    8.4399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0946    6.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6137    5.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1427    5.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6618    3.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909    3.5108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7100    2.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2800    1.6300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2800    0.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0100   -0.5600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3200    0.1600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6200   -0.5600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6200   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -2.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4977   -2.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200    1.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5500    0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507    3.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2009    4.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5655    7.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6118    7.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9051   -4.3424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2058   -5.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2101   -6.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9148   -7.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5195   -7.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5260   -8.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8087   -6.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8057   -5.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4950   -4.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1090   -7.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1117   -8.8569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4067   -6.6045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  0  0  0  0 
  7  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  1  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 18  1  0  0  0  0 
 13 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 10 20  1  6  0  0  0 
 12 21  1  1  0  0  0 
 11 22  1  1  0  0  0 
 22 23  1  0  0  0  0 
  8 23  1  0  0  0  0 
  9 24  1  1  0  0  0 
 24 25  1  0  0  0  0 
  7 25  1  1  0  0  0 
  8 26  1  1  0  0  0 
  6 27  1  6  0  0  0 
  2 28  1  0  0  0  0 
  2 29  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 31 38  1  0  0  0  0 
 38 16  1  0  0  0  0 
 36 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C33H54O8/c1-18(7-6-14-31(2,3)39)22-10-11-23-21-9-8-19-17-20(12-15-32(19,4)24(21)13-16-33(22,23)5)40-30-27(36)25(34)26(35)28(41-30)29(37)38/h8,18,20-28,30,34-36,39H,6-7,9-17H2,1-5H3,(H,37,38)/t18-,20+,21+,22-,23+,24+,25?,26?,27?,28?,30?,32+,33-/m1/s1

> <InChIKey>
VRMFTGCWWBCTQW-CGIOJXORSA-N

> <SMILES>
OC(CCC[C@H]([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(C[C@@H](OC5OC(C(C(C5O)O)O)C(O)=O)CC4)=CC3)C)CC2)CC1)C)C)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C33H54O8

> <Major_Isotope_Mass>
578.381868688

> <ALogP>
-0.5289999999999965

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00209

> <Reaction>
3-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0157

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
25-Hydroxycholesterol

> <Precursor_SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)(C)O

> <Precursor_InChI>
InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1

> <Precursor_InChIKey>
INBGSXNNRGWLJU-ZHHJOTBYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
402.3497

$$$$
BTM00210
  CDK     09212211122D

 33 36  0  0  1  0  0  0  0  0999 V2000
    8.0605    8.4399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0946    6.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6137    5.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1427    5.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6618    3.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909    3.5108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7100    2.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2800    1.6300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2800    0.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0100   -0.5600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3200    0.1600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6200   -0.5600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6200   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -2.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4977   -2.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200    1.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5500    0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507    3.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2009    4.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5655    7.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6118    7.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7926   -5.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4950   -4.3424    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9794   -5.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0182   -4.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  0  0  0  0 
  7  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  1  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 18  1  0  0  0  0 
 13 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 10 20  1  6  0  0  0 
 12 21  1  1  0  0  0 
 11 22  1  1  0  0  0 
 22 23  1  0  0  0  0 
  8 23  1  0  0  0  0 
  9 24  1  1  0  0  0 
 24 25  1  0  0  0  0 
  7 25  1  1  0  0  0 
  8 26  1  1  0  0  0 
  6 27  1  6  0  0  0 
  2 28  1  0  0  0  0 
  2 29  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  2  0  0  0  0 
 31 16  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C27H46O5S/c1-18(7-6-14-25(2,3)28)22-10-11-23-21-9-8-19-17-20(32-33(29,30)31)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28H,6-7,9-17H2,1-5H3,(H,29,30,31)/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1

> <InChIKey>
PIUZYOCNZPYXOA-ZHHJOTBYSA-N

> <SMILES>
OC(CCC[C@H]([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(C[C@@H](OS(O)(=O)=O)CC4)=CC3)C)CC2)CC1)C)C)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C27H46O5S

> <Major_Isotope_Mass>
482.306595572

> <ALogP>
1.066900000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00210

> <Reaction>
3-OH-Sulfation of sterol

> <Reaction_ID>
BTMR0503

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
25-Hydroxycholesterol

> <Precursor_SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)(C)O

> <Precursor_InChI>
InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1

> <Precursor_InChIKey>
INBGSXNNRGWLJU-ZHHJOTBYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
402.3497

$$$$
BTM00211
  CDK     09212211122D

 42 45  0  0  1  0  0  0  0  0999 V2000
    7.5186   -6.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510   -6.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5858   -4.6822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1182   -4.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529   -2.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0089    5.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879    5.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021    7.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2955    8.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957    7.4863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6024    5.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8924    8.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487   -2.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830   -3.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5881   -3.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5659   -6.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0005   -7.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8873  -12.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4271  -11.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9607  -11.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4335  -10.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9733   -8.9772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9839   -7.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4407   -8.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4475   -7.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9064   -9.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3719   -9.9275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8902  -10.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3467  -12.1477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 19  1  0  0  0  0 
 18 20  1  1  0  0  0 
 10 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  8 23  1  0  0  0  0 
  9 24  1  6  0  0  0 
 24 25  1  0  0  0  0 
  7 25  1  6  0  0  0 
  8 26  1  6  0  0  0 
  6 27  1  1  0  0  0 
  3 28  1  6  0  0  0 
  2 29  1  0  0  0  0 
  2 30  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36  1  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  1  0  0  0  0 
 34 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C34H52O8/c1-19-10-14-24(35)18-23(19)13-12-22-8-7-17-34(6)25(15-16-26(22)34)20(2)9-11-21(3)33(4,5)42-32-29(38)27(36)28(37)30(41-32)31(39)40/h9,11-13,20-21,24-30,32,35-38H,1,7-8,10,14-18H2,2-6H3,(H,39,40)/b11-9+,22-12+,23-13-/t20-,21+,24+,25-,26+,27?,28?,29?,30?,32?,34-/m1/s1

> <InChIKey>
MWEHQOJAQKGFMP-UDDCPZRISA-N

> <SMILES>
O(C([C@H](/C=C/[C@H]([C@@H]1[C@@]2([C@H](/C(=C/C=C/3\C(=C)CC[C@@H](C3)O)/CCC2)CC1)C)C)C)(C)C)C4OC(C(O)=O)C(C(C4O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C34H52O8

> <Major_Isotope_Mass>
588.366218624

> <ALogP>
0.06109999999999649

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00211

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
25-Hydroxyvitamin D2

> <Precursor_SMILES>
[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](C)\C=C\[C@H](C)C(C)(C)O

> <Precursor_InChI>
InChI=1S/C28H44O2/c1-19-10-14-24(29)18-23(19)13-12-22-8-7-17-28(6)25(15-16-26(22)28)20(2)9-11-21(3)27(4,5)30/h9,11-13,20-21,24-26,29-30H,1,7-8,10,14-18H2,2-6H3/b11-9+,22-12+,23-13-/t20-,21+,24+,25-,26+,28-/m1/s1

> <Precursor_InChIKey>
KJKIIUAXZGLUND-ICCVIKJNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
412.3341

$$$$
BTM00212
  CDK     09212211122D

 42 45  0  0  1  0  0  0  0  0999 V2000
    4.5659   -6.3188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510   -6.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5858   -4.6822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1182   -4.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529   -2.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0089    5.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879    5.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021    7.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2955    8.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957    7.4863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6024    5.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8924    8.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487   -2.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830   -3.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5881   -3.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5186   -6.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0005   -7.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2492   14.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592   12.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9652   11.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5632   12.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734   10.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8879    9.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1734   10.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4777    9.7528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1617   12.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4533   12.7794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8487   12.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8349   14.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 19  1  0  0  0  0 
 18 20  1  1  0  0  0 
 10 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  8 23  1  0  0  0  0 
  9 24  1  6  0  0  0 
 24 25  1  0  0  0  0 
  7 25  1  6  0  0  0 
  8 26  1  6  0  0  0 
  6 27  1  1  0  0  0 
  3 28  1  6  0  0  0 
  2 29  1  0  0  0  0 
  2 30  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 20  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  1  0  0  0  0 
 34 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C34H52O8/c1-19-10-14-24(41-32-29(37)27(35)28(36)30(42-32)31(38)39)18-23(19)13-12-22-8-7-17-34(6)25(15-16-26(22)34)20(2)9-11-21(3)33(4,5)40/h9,11-13,20-21,24-30,32,35-37,40H,1,7-8,10,14-18H2,2-6H3,(H,38,39)/b11-9+,22-12+,23-13-/t20-,21+,24+,25-,26+,27?,28?,29?,30?,32?,34-/m1/s1

> <InChIKey>
PQGLKENYVWMQBF-UDDCPZRISA-N

> <SMILES>
OC([C@H](/C=C/[C@H]([C@@H]1[C@@]2([C@H](/C(=C/C=C/3\C(=C)CC[C@@H](C3)OC4OC(C(O)=O)C(C(C4O)O)O)/CCC2)CC1)C)C)C)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C34H52O8

> <Major_Isotope_Mass>
588.366218624

> <ALogP>
0.06109999999999649

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00212

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
25-Hydroxyvitamin D2

> <Precursor_SMILES>
[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](C)\C=C\[C@H](C)C(C)(C)O

> <Precursor_InChI>
InChI=1S/C28H44O2/c1-19-10-14-24(29)18-23(19)13-12-22-8-7-17-28(6)25(15-16-26(22)28)20(2)9-11-21(3)27(4,5)30/h9,11-13,20-21,24-26,29-30H,1,7-8,10,14-18H2,2-6H3/b11-9+,22-12+,23-13-/t20-,21+,24+,25-,26+,28-/m1/s1

> <Precursor_InChIKey>
KJKIIUAXZGLUND-ICCVIKJNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
412.3341

$$$$
BTM00213
  CDK     09212211122D

 34 36  0  0  1  0  0  0  0  0999 V2000
    4.5659   -6.3188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510   -6.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5858   -4.6822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1182   -4.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529   -2.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0089    5.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879    5.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021    7.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2955    8.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957    7.4863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6024    5.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8924    8.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487   -2.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830   -3.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5881   -3.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5186   -6.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0005   -7.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1846   10.4942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8879    9.7402    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4115    9.4753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3706   11.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 19  1  0  0  0  0 
 18 20  1  1  0  0  0 
 10 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  8 23  1  0  0  0  0 
  9 24  1  6  0  0  0 
 24 25  1  0  0  0  0 
  7 25  1  6  0  0  0 
  8 26  1  6  0  0  0 
  6 27  1  1  0  0  0 
  3 28  1  6  0  0  0 
  2 29  1  0  0  0  0 
  2 30  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  2  0  0  0  0 
 32 20  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C28H44O5S/c1-19-10-14-24(33-34(30,31)32)18-23(19)13-12-22-8-7-17-28(6)25(15-16-26(22)28)20(2)9-11-21(3)27(4,5)29/h9,11-13,20-21,24-26,29H,1,7-8,10,14-18H2,2-6H3,(H,30,31,32)/b11-9+,22-12+,23-13-/t20-,21+,24+,25-,26+,28-/m1/s1

> <InChIKey>
FTUZWDHUCWRQDZ-ICCVIKJNSA-N

> <SMILES>
OC([C@H](/C=C/[C@H]([C@@H]1[C@@]2([C@H](/C(=C/C=C/3\C(=C)CC[C@@H](C3)OS(O)(=O)=O)/CCC2)CC1)C)C)C)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C28H44O5S

> <Major_Isotope_Mass>
492.290945508

> <ALogP>
1.6569999999999974

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00213

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
25-Hydroxyvitamin D2

> <Precursor_SMILES>
[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](C)\C=C\[C@H](C)C(C)(C)O

> <Precursor_InChI>
InChI=1S/C28H44O2/c1-19-10-14-24(29)18-23(19)13-12-22-8-7-17-28(6)25(15-16-26(22)28)20(2)9-11-21(3)27(4,5)30/h9,11-13,20-21,24-26,29-30H,1,7-8,10,14-18H2,2-6H3/b11-9+,22-12+,23-13-/t20-,21+,24+,25-,26+,28-/m1/s1

> <Precursor_InChIKey>
KJKIIUAXZGLUND-ICCVIKJNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
412.3341

$$$$
BTM00214
  CDK     09212211122D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.4266   -2.7300    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4318   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9497    0.1778    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -1.4956    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1353   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405    1.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663   -1.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715   -2.7210    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6444   -1.4764    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744    0.1903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3740    1.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0749    1.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0746   -0.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7759    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759    1.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559    3.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427    4.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759    4.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809    5.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7759    3.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0770    4.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  6  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H10F6O7/c10-8(11,12)7(9(13,14)15)22-6-3(18)1(16)2(17)4(21-6)5(19)20/h1-4,6-7,16-18H,(H,19,20)

> <InChIKey>
UVZRKXDKGGDUGP-UHFFFAOYSA-N

> <SMILES>
FC(F)(F)C(OC1OC(C(O)=O)C(C(C1O)O)O)C(F)(F)F

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H10F6O7

> <Major_Isotope_Mass>
344.03307198

> <ALogP>
0.040799999999999725

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00214

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2H-Perfluoro-2-propanol

> <Precursor_SMILES>
OC(C(F)(F)F)C(F)(F)F

> <Precursor_InChI>
InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H

> <Precursor_InChIKey>
BYEAHWXPCBROCE-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
168.0009

$$$$
BTM00215
  CDK     09212211122D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.6734    1.0105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3743    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3385    2.9095    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4101    2.9095    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753    1.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3743   -1.2395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.2291    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623   -1.8991    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772   -0.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772    1.0105    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9642    2.4200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C3H2F6O4S/c4-2(5,6)1(3(7,8)9)13-14(10,11)12/h1H,(H,10,11,12)

> <InChIKey>
WWYZUANRQDMBDS-UHFFFAOYSA-N

> <SMILES>
FC(F)(F)C(OS(O)(=O)=O)C(F)(F)F

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C3H2F6O4S

> <Major_Isotope_Mass>
247.95779886399998

> <ALogP>
1.6367000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00215

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2H-Perfluoro-2-propanol

> <Precursor_SMILES>
OC(C(F)(F)F)C(F)(F)F

> <Precursor_InChI>
InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H

> <Precursor_InChIKey>
BYEAHWXPCBROCE-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
168.0009

$$$$
BTM00216
  CDK     09212211122D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -6.1949   -1.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2001    0.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8906    1.2312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8901    2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1805    3.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1764    4.9770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4887    2.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4905    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7900    0.4588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7852    3.4855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5910    3.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2920    2.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2252    3.4621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9233    2.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176    1.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6271    3.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    2.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9929    3.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875    4.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2834    5.7269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3352    5.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456    7.2266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6325    4.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9362    5.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 12  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H18O12/c13-3-2(23-11(21)7(17)4(3)14)1-22-12-8(18)5(15)6(16)9(24-12)10(19)20/h2-9,12-18H,1H2,(H,19,20)

> <InChIKey>
XRVWQTUADDXLOA-UHFFFAOYSA-N

> <SMILES>
O=C1OC(C(O)C(C1O)O)COC2OC(C(O)=O)C(C(C2O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H18O12

> <Major_Isotope_Mass>
354.07982601599997

> <ALogP>
-3.8737

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00216

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-one (non-preferred name)

> <Precursor_SMILES>
OCC1OC(=O)C(O)C(O)C1O

> <Precursor_InChI>
InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2

> <Precursor_InChIKey>
PHOQVHQSTUBQQK-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
178.0477

$$$$
BTM00217
  CDK     09212211122D

 24 25  0  0  0  0  0  0  0  0999 V2000
    1.3186   -2.0071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3035   -3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6079   -4.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985   -5.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032   -6.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2973   -8.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082   -4.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2863   -3.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3016   -6.5122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926   -6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1965   -5.8014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1761   -1.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823   -1.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5781   -1.2392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927   -3.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983   -4.2398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -5.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8935   -6.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9045   -7.9942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2065   -5.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5130   -6.4590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1881   -4.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4800   -3.4541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 10  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H18O12/c13-1-2-3(14)8(7(18)11(21)22-2)23-12-6(17)4(15)5(16)9(24-12)10(19)20/h2-9,12-18H,1H2,(H,19,20)

> <InChIKey>
HRCLWZGSJOSKCK-UHFFFAOYSA-N

> <SMILES>
O=C1OC(C(O)C(C1O)OC2OC(C(O)=O)C(C(C2O)O)O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H18O12

> <Major_Isotope_Mass>
354.07982601599997

> <ALogP>
-3.8737

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00217

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-one (non-preferred name)

> <Precursor_SMILES>
OCC1OC(=O)C(O)C(O)C1O

> <Precursor_InChI>
InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2

> <Precursor_InChIKey>
PHOQVHQSTUBQQK-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
178.0477

$$$$
BTM00218
  CDK     09212211122D

 24 25  0  0  0  0  0  0  0  0999 V2000
    4.5607   -3.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2651   -2.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442   -3.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6451   -2.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6469   -0.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6533   -0.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478   -0.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2669   -0.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5664   -0.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    1.4111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6547   -3.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6562   -4.5860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4553   -5.3817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1595   -4.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8573   -5.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1658   -3.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8693   -2.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8650   -0.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1584   -0.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1653    1.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4734   -0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7780   -0.1403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592   -2.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7531   -3.1453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H18O12/c13-1-2-3(14)5(16)9(11(21)22-2)24-12-7(18)4(15)6(17)8(23-12)10(19)20/h2-9,12-18H,1H2,(H,19,20)

> <InChIKey>
NYROVEZEQHHIFR-UHFFFAOYSA-N

> <SMILES>
O=C1OC(C(O)C(C1OC2OC(C(O)=O)C(C(C2O)O)O)O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H18O12

> <Major_Isotope_Mass>
354.07982601599997

> <ALogP>
-3.8737

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00218

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-one (non-preferred name)

> <Precursor_SMILES>
OCC1OC(=O)C(O)C(O)C1O

> <Precursor_InChI>
InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2

> <Precursor_InChIKey>
PHOQVHQSTUBQQK-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
178.0477

$$$$
BTM00219
  CDK     09212211122D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -4.8751    1.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5834    2.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2588    1.5994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9634    2.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9726    3.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238    4.6018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2773    4.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5925    3.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8957    4.5739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2815    6.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401    1.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3491    0.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2341   -0.6629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352    0.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361   -0.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355    1.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6359    2.3382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255    3.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9158    4.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    6.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2340    3.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5355    4.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2258    2.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5228    1.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  6  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H18O12/c13-1-2-8(5(16)6(17)11(21)22-2)23-12-7(18)3(14)4(15)9(24-12)10(19)20/h2-9,12-18H,1H2,(H,19,20)

> <InChIKey>
YRDJKGIXGHFHEI-UHFFFAOYSA-N

> <SMILES>
O=C1OC(C(OC2OC(C(O)=O)C(C(C2O)O)O)C(C1O)O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H18O12

> <Major_Isotope_Mass>
354.07982601599997

> <ALogP>
-3.8737

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00219

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-one (non-preferred name)

> <Precursor_SMILES>
OCC1OC(=O)C(O)C(O)C1O

> <Precursor_InChI>
InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2

> <Precursor_InChIKey>
PHOQVHQSTUBQQK-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
178.0477

$$$$
BTM00220
  CDK     09212211122D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.2807    5.0442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0236    2.7761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241    1.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2663    0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622   -0.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5745    1.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5763    2.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758    3.5484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8710    0.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3233    0.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6222    1.2756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2203    1.2761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9213    0.5259    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8857   -0.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9573   -0.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H10O9S/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H,11,12,13)

> <InChIKey>
XPXSOFVVPLBTRO-UHFFFAOYSA-N

> <SMILES>
O=C1OC(C(O)C(C1O)O)COS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H10O9S

> <Major_Isotope_Mass>
258.0045529

> <ALogP>
-2.2778

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00220

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-one (non-preferred name)

> <Precursor_SMILES>
OCC1OC(=O)C(O)C(O)C1O

> <Precursor_InChI>
InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2

> <Precursor_InChIKey>
PHOQVHQSTUBQQK-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
178.0477

$$$$
BTM00221
  CDK     09212211122D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -0.9390    2.6524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339    1.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434    0.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2439   -1.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9535   -1.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575   -3.3616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547   -1.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565    0.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6560    1.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513   -1.8701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5430   -1.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8419   -1.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2493   -1.8787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9528   -1.1244    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208    0.0215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    0.0279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H10O9S/c7-1-2-3(8)5(15-16(11,12)13)4(9)6(10)14-2/h2-5,7-9H,1H2,(H,11,12,13)

> <InChIKey>
YPKGXHCNZKNGEA-UHFFFAOYSA-N

> <SMILES>
O=C1OC(C(O)C(C1O)OS(O)(=O)=O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H10O9S

> <Major_Isotope_Mass>
258.0045529

> <ALogP>
-2.2778

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00221

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-one (non-preferred name)

> <Precursor_SMILES>
OCC1OC(=O)C(O)C(O)C1O

> <Precursor_InChI>
InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2

> <Precursor_InChIKey>
PHOQVHQSTUBQQK-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
178.0477

$$$$
BTM00222
  CDK     09212211122D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2067   -1.2223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9081   -0.4716    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8729    0.6769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9446    0.6781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  9  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H10O9S/c7-1-2-3(8)4(9)5(6(10)14-2)15-16(11,12)13/h2-5,7-9H,1H2,(H,11,12,13)

> <InChIKey>
SPTXBNXGTCCSDB-UHFFFAOYSA-N

> <SMILES>
O=C1OC(C(O)C(C1OS(O)(=O)=O)O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H10O9S

> <Major_Isotope_Mass>
258.0045529

> <ALogP>
-2.2778

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00222

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-one (non-preferred name)

> <Precursor_SMILES>
OCC1OC(=O)C(O)C(O)C1O

> <Precursor_InChI>
InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2

> <Precursor_InChIKey>
PHOQVHQSTUBQQK-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
178.0477

$$$$
BTM00223
  CDK     09212211122D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -4.1919    1.2933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8902    0.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8798   -0.9703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5802   -1.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2899   -0.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0071   -1.7297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817    0.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5990    2.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0198    1.2754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5805   -3.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8796   -3.9710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6052   -1.7367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082   -0.9832    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755    0.1632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3472    0.1685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H10O9S/c7-1-2-5(15-16(11,12)13)3(8)4(9)6(10)14-2/h2-5,7-9H,1H2,(H,11,12,13)

> <InChIKey>
UGBURFFENMJGHD-UHFFFAOYSA-N

> <SMILES>
O=C1OC(C(OS(O)(=O)=O)C(C1O)O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H10O9S

> <Major_Isotope_Mass>
258.0045529

> <ALogP>
-2.2778

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00223

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-one (non-preferred name)

> <Precursor_SMILES>
OCC1OC(=O)C(O)C(O)C1O

> <Precursor_InChI>
InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2

> <Precursor_InChIKey>
PHOQVHQSTUBQQK-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
178.0477

$$$$
BTM00224
  CDK     09212211122D

 24 25  0  0  0  0  0  0  0  0999 V2000
    7.8032    1.7939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7975    3.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0937    4.0488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    4.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1994    3.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976    4.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    4.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931    5.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    6.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917    5.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  4  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  6 12  1  0  0  0  0 
 13  8  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H16O9/c16-9(17)6-5-7-3-1-2-4-8(7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-6,10-13,15,18-20H,(H,16,17)(H,21,22)/b6-5+

> <InChIKey>
KRKMNGLGYXJMBZ-AATRIKPKSA-N

> <SMILES>
O=C(O)C=CC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=CC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H16O9

> <Major_Isotope_Mass>
340.079432092

> <ALogP>
-0.1466999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00224

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-(2-Hydroxyphenyl)-2-propenoic acid

> <Precursor_SMILES>
OC(=O)C=CC1=C(O)C=CC=C1

> <Precursor_InChI>
InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)

> <Precursor_InChIKey>
PMOWTIHVNWZYFI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
164.0473

$$$$
BTM00225
  CDK     09212211122D

 24 25  0  0  0  0  0  0  0  0999 V2000
    1.2942    1.7908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2891    3.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    4.0453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    4.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3090    3.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6106    4.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9072    3.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9025    1.7731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2092    4.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2146    5.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160    5.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871    3.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976    1.7816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4875    1.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7845    1.0223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4957    3.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7972    4.0273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1775    4.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1784    5.5448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -0.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4958   -1.2194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977   -1.2190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  4  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  6 12  1  0  0  0  0 
 13  3  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H16O9/c16-8-4-2-1-3-7(8)5-6-9(17)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-6,10-13,15-16,18-20H,(H,21,22)/b6-5+

> <InChIKey>
HSZZAQFWMISCHJ-AATRIKPKSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=CC2=C(O)C=CC=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H16O9

> <Major_Isotope_Mass>
340.079432092

> <ALogP>
-0.1466999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00225

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-(2-Hydroxyphenyl)-2-propenoic acid

> <Precursor_SMILES>
OC(=O)C=CC1=C(O)C=CC=C1

> <Precursor_InChI>
InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)

> <Precursor_InChIKey>
PMOWTIHVNWZYFI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
164.0473

$$$$
BTM00226
  CDK     09212211122D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.9723    5.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9726    4.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2717    3.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5706    4.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    3.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1688    4.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691    5.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4684    3.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4688    2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1698    1.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8703    2.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2236    4.3129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9244    3.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9242    2.0631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255    4.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3264    3.5635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  4  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H11NO4/c13-9-4-2-1-3-8(9)5-6-10(14)12-7-11(15)16/h1-6,13H,7H2,(H,12,14)(H,15,16)/b6-5+

> <InChIKey>
UPYOBEKTTOOLLK-AATRIKPKSA-N

> <SMILES>
O=C(C=CC1=C(O)C=CC=C1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H11NO4

> <Major_Isotope_Mass>
221.06880783199998

> <ALogP>
0.8188999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00226

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
3-(2-Hydroxyphenyl)-2-propenoic acid

> <Precursor_SMILES>
OC(=O)C=CC1=C(O)C=CC=C1

> <Precursor_InChI>
InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)

> <Precursor_InChIKey>
PMOWTIHVNWZYFI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
164.0473

$$$$
BTM00227
  CDK     09212211122D

 25 26  0  0  0  0  0  0  0  0999 V2000
    5.1778    1.7811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8762    2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8710    4.0266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5798    1.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5849    0.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885   -0.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0132    0.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6130    0.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -0.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3001   -1.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934   -1.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1675    4.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4875    4.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7875    4.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7875    6.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0885    7.0176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4875    7.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4924    8.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1675    6.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8689    7.0219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0864    4.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3855    4.7807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0861    2.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  8 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  6 13  1  0  0  0  0 
 14  3  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H20O9/c1-23-9-4-2-3-8(7-9)5-6-10(17)24-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-4,7,11-14,16,18-20H,5-6H2,1H3,(H,21,22)

> <InChIKey>
FFBSIEIZLWJCOS-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCC2=CC(OC)=CC=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H20O9

> <Major_Isotope_Mass>
356.11073222

> <ALogP>
-0.15959999999999988

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00227

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-(m-Methoxyphenyl)propionic acid

> <Precursor_SMILES>
COC1=CC=CC(CCC(O)=O)=C1

> <Precursor_InChI>
InChI=1S/C10H12O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12)

> <Precursor_InChIKey>
BJJQJLOZWBZEGA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0786

$$$$
BTM00228
  CDK     09212211122D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.3170   -4.3192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3172   -2.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6164   -2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9153   -2.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2145   -2.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5135   -2.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8130   -2.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1133   -2.8168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4111   -2.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8085   -0.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5095    0.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2149   -0.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8789   -2.8184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5798   -2.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5795   -0.5686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2809   -2.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9817   -2.0690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  7 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  5 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H15NO4/c1-17-10-4-2-3-9(7-10)5-6-11(14)13-8-12(15)16/h2-4,7H,5-6,8H2,1H3,(H,13,14)(H,15,16)

> <InChIKey>
AYYXJRNTNQKOLD-UHFFFAOYSA-N

> <SMILES>
O=C(CCC1=CC(OC)=CC=C1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H15NO4

> <Major_Isotope_Mass>
237.10010796

> <ALogP>
0.8059999999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00228

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
3-(m-Methoxyphenyl)propionic acid

> <Precursor_SMILES>
COC1=CC=CC(CCC(O)=O)=C1

> <Precursor_InChI>
InChI=1S/C10H12O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12)

> <Precursor_InChIKey>
BJJQJLOZWBZEGA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0786

$$$$
BTM00229
  CDK     09212211122D

 28 31  0  0  0  0  0  0  0  0999 V2000
    7.7969    3.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4975    3.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1987    3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    3.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8980    5.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5982    6.0019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972    7.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975    8.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965    9.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5953   10.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951    9.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960    8.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1958    7.5027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1968    6.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4965    5.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7978    1.5008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0981    0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0986   -0.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977   -1.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7988   -1.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7993   -2.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4986   -0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1999   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3968    1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6962    0.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3960    3.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
  8 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  6 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  2 16  1  0  0  0  0 
  4 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H16N2O8/c21-10-6-12-9(19-7-3-1-2-4-11(7)27-12)5-8(10)20-17-15(24)13(22)14(23)16(28-17)18(25)26/h1-6,13-17,20,22-24H,(H,25,26)

> <InChIKey>
SBQFPUOEHBMTIS-UHFFFAOYSA-N

> <SMILES>
O=C1C(NC2OC(C(O)C(O)C2O)C(O)=O)=CC3=NC=4C=CC=CC4OC3=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H16N2O8

> <Major_Isotope_Mass>
388.09066547199996

> <ALogP>
0.7719999999999984

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00229

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Aminophenoxazone

> <Precursor_SMILES>
NC1=CC2=NC3=CC=CC=C3OC2=CC1=O

> <Precursor_InChI>
InChI=1S/C12H8N2O2/c13-7-5-9-12(6-10(7)15)16-11-4-2-1-3-8(11)14-9/h1-6H,13H2

> <Precursor_InChIKey>
RDJXPXHQENRCNG-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
212.0585

$$$$
BTM00230
  CDK     09212211122D

 19 21  0  0  0  0  0  0  0  0999 V2000
    5.1989   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4983   -0.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
  8 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  6 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  2 16  1  0  0  0  0 
  4 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H10N2O3/c1-8(17)15-10-6-11-14(7-12(10)18)19-13-5-3-2-4-9(13)16-11/h2-7H,1H3,(H,15,17)

> <InChIKey>
DWOBTNSFRDZSMA-UHFFFAOYSA-N

> <SMILES>
O=C1C(NC(=O)C)=CC2=NC=3C=CC=CC3OC2=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H10N2O3

> <Major_Isotope_Mass>
254.06914217999997

> <ALogP>
2.240499999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00230

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Aminophenoxazone

> <Precursor_SMILES>
NC1=CC2=NC3=CC=CC=C3OC2=CC1=O

> <Precursor_InChI>
InChI=1S/C12H8N2O2/c13-7-5-9-12(6-10(7)15)16-11-4-2-1-3-8(11)14-9/h1-6H,13H2

> <Precursor_InChIKey>
RDJXPXHQENRCNG-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
212.0585

$$$$
BTM00231
  CDK     09212211122D

 27 28  0  0  1  0  0  0  0  0999 V2000
    9.0915   -5.1826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0793   -3.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3722   -2.9221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7742   -2.9432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7620   -1.4433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4813   -3.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1762   -2.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1640   -1.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8833   -3.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930   -3.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3327   -5.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   -5.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926   -5.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  9 15  1  0  0  0  0 
 11 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H20N2O9/c17-7(15(23)24)5-9(19)6-3-1-2-4-8(6)18-14-12(22)10(20)11(21)13(27-14)16(25)26/h1-4,7,10-14,18,20-22H,5,17H2,(H,23,24)(H,25,26)/t7-,10?,11?,12?,13?,14?/m0/s1

> <InChIKey>
YMSGVYHKGJZTEO-LANBXCRISA-N

> <SMILES>
O=C(O)[C@@H](N)CC(=O)C1=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=CC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H20N2O9

> <Major_Isotope_Mass>
384.11688022

> <ALogP>
-1.6690999999999996

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00231

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Anthraniloylalanine

> <Precursor_SMILES>
NC(CC(=O)C1=CC=CC=C1N)C(O)=O

> <Precursor_InChI>
InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1

> <Precursor_InChIKey>
YGPSJZOEDVAXAB-QMMMGPOBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
208.0847

$$$$
BTM00232
  CDK     09212211122D

 19 19  0  0  1  0  0  0  0  0999 V2000
    3.5933    1.7703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5758    0.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -0.4947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8485   -1.9946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1737    0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4639   -0.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4464   -2.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7716    0.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0416   -0.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0116   -2.0400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3616    0.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3516    1.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0816    2.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7916    1.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200    0.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -0.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3473   -1.9340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9779    0.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2681   -0.4644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H15N3O4/c13-8-4-2-1-3-7(8)10(16)5-9(14)12(19)15-6-11(17)18/h1-4,9H,5-6,13-14H2,(H,15,19)(H,17,18)/t9-/m0/s1

> <InChIKey>
AUMZFKZZSNUKGJ-VIFPVBQESA-N

> <SMILES>
O=C([C@@H](N)CC(=O)C1=C(N)C=CC=C1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H15N3O4

> <Major_Isotope_Mass>
265.10625596

> <ALogP>
-1.0077999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00232

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Anthraniloylalanine

> <Precursor_SMILES>
NC(CC(=O)C1=CC=CC=C1N)C(O)=O

> <Precursor_InChI>
InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1

> <Precursor_InChIKey>
YGPSJZOEDVAXAB-QMMMGPOBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
208.0847

$$$$
BTM00233
  CDK     09212211122D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -3.9081    0.2829    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6110   -0.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110   -0.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854    0.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5870   -0.4605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802    1.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104   -1.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104   -1.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5767    2.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8967    1.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1967    2.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1967    4.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4977    4.7759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8967    4.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9016    6.2895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5767    4.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781    4.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    1.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7947    2.5391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4953    0.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  4  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  2 10  1  0  0  0  0 
  7 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H13ClO8/c14-6-3-1-2-5(4-6)12(20)22-13-9(17)7(15)8(16)10(21-13)11(18)19/h1-4,7-10,13,15-17H,(H,18,19)

> <InChIKey>
JBNNFVYZARAAIU-UHFFFAOYSA-N

> <SMILES>
ClC1=CC(C(=O)OC2OC(C(O)C(O)C2O)C(O)=O)=CC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H13ClO8

> <Major_Isotope_Mass>
332.029895056

> <ALogP>
0.43329999999999924

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00233

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Chlorobenzoic acid

> <Precursor_SMILES>
OC(=O)C1=CC=CC(Cl)=C1

> <Precursor_InChI>
InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)

> <Precursor_InChIKey>
LULAYUGMBFYYEX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
155.9978

$$$$
BTM00234
  CDK     09212211122D

 14 14  0  0  0  0  0  0  0  0999 V2000
    7.7929   -0.3800    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4961    0.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1961   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8961    0.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5994   -0.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6040   -1.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8961    1.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1961    2.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4961    1.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967   -0.3959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3046    1.8581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013   -0.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981    0.3660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  4  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  2  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  5  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H8ClNO3/c10-7-3-1-2-6(4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)

> <InChIKey>
ICYUIIJXZHPESK-UHFFFAOYSA-N

> <SMILES>
ClC1=CC(C(=O)NCC(O)=O)=CC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H8ClNO3

> <Major_Isotope_Mass>
213.019270796

> <ALogP>
1.3989

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00234

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Chlorobenzoic acid

> <Precursor_SMILES>
OC(=O)C1=CC=CC(Cl)=C1

> <Precursor_InChI>
InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)

> <Precursor_InChIKey>
LULAYUGMBFYYEX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
155.9978

$$$$
BTM00235
  CDK     09212211122D

 23 23  0  0  1  0  0  0  0  0999 V2000
    6.5372    1.1052    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.5770   -0.0472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2356    1.8507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9391    1.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6375    1.8417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3411    1.0873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323    3.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307    4.0872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288    4.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8336    1.8597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5053   -0.0405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5692    6.3520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2703    5.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0288    6.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706    4.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0290    3.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0394    1.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509    1.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2518   -0.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5691    1.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8706    1.1052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609    3.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8579    4.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  1 10  1  0  0  0  0 
  1 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  6  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H15O13P/c10-3-4(11)6(8(15)16)22-9(5(3)12)21-2(7(13)14)1-20-23(17,18)19/h2-6,9-12H,1H2,(H,13,14)(H,15,16)(H2,17,18,19)/t2-,3?,4?,5?,6?,9?/m0/s1

> <InChIKey>
JUKUVTIDNGNSJH-YMLGARBMSA-N

> <SMILES>
P(=O)(OC[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)C(=O)O)(O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H15O13P

> <Major_Isotope_Mass>
362.02502717

> <ALogP>
-2.8863999999999996

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00235

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Glycerophosphoric acid

> <Precursor_SMILES>
OC(COP(O)(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1

> <Precursor_InChIKey>
OSJPPGNTCRNQQC-REOHCLBHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
185.9929

$$$$
BTM00236
  CDK     09212211122D

 23 23  0  0  1  0  0  0  0  0999 V2000
   -4.6056    4.3297    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5658    3.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3092    5.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076    4.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111    5.0931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7163    6.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5905    4.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5957    2.8476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869    5.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9073    5.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6375    3.1840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885    4.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1990    2.8384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4985    2.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7889    2.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0859    2.0791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7971    4.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0986    5.0841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4789    5.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4798    6.6016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4983    0.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7972   -0.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991   -0.1622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  1 10  1  0  0  0  0 
  1 11  1  0  0  0  0 
 12  9  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H15O13P/c10-2(1-20-23(17,18)19)8(16)22-9-5(13)3(11)4(12)6(21-9)7(14)15/h2-6,9-13H,1H2,(H,14,15)(H2,17,18,19)/t2-,3?,4?,5?,6?,9?/m0/s1

> <InChIKey>
BWKNSUBVYSTXQM-YMLGARBMSA-N

> <SMILES>
P(=O)(OC[C@H](O)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O)(O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H15O13P

> <Major_Isotope_Mass>
362.02502716999993

> <ALogP>
-3.0439

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00236

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Glycerophosphoric acid

> <Precursor_SMILES>
OC(COP(O)(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1

> <Precursor_InChIKey>
OSJPPGNTCRNQQC-REOHCLBHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
185.9929

$$$$
BTM00237
  CDK     09212211122D

 15 14  0  0  1  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7584    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  1 10  1  0  0  0  0 
  1 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C3H7O10PS/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H,9,10,11)/t2-/m0/s1

> <InChIKey>
HNXOHGYEFKTKEH-REOHCLBHSA-N

> <SMILES>
P(=O)(OC[C@H](OS(O)(=O)=O)C(=O)O)(O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C3H7O10PS

> <Major_Isotope_Mass>
265.949754054

> <ALogP>
-1.2905000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00237

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Glycerophosphoric acid

> <Precursor_SMILES>
OC(COP(O)(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1

> <Precursor_InChIKey>
OSJPPGNTCRNQQC-REOHCLBHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
185.9929

$$$$
BTM00238
  CDK     09212211122D

 15 14  0  0  1  0  0  0  0  0999 V2000
   10.3923   -0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3565    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4281    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  1  9  1  0  0  0  0 
  1 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H10NO8P/c7-3(2-14-15(11,12)13)5(10)6-1-4(8)9/h3,7H,1-2H2,(H,6,10)(H,8,9)(H2,11,12,13)/t3-/m0/s1

> <InChIKey>
GVUUSMJUEPTPTN-VKHMYHEASA-N

> <SMILES>
P(=O)(OC[C@H](O)C(=O)NCC(O)=O)(O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H10NO8P

> <Major_Isotope_Mass>
243.01440291

> <ALogP>
-2.0783

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00238

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Glycerophosphoric acid

> <Precursor_SMILES>
OC(COP(O)(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1

> <Precursor_InChIKey>
OSJPPGNTCRNQQC-REOHCLBHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
185.9929

$$$$
BTM00239
  CDK     09212211122D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -1.2997   -2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    1.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -0.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    2.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    0.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    4.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    4.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    6.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    4.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  6  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H18O9/c1-3(9(15)16)4(2)19-11-7(14)5(12)6(13)8(20-11)10(17)18/h3-8,11-14H,1-2H3,(H,15,16)(H,17,18)

> <InChIKey>
JQFAGJCBWBATJO-UHFFFAOYSA-N

> <SMILES>
O=C(O)C(C(OC1OC(C(O)=O)C(C(C1O)O)O)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H18O9

> <Major_Isotope_Mass>
294.095082156

> <ALogP>
-2.0490999999999993

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00239

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxy-2-methylbutanoic acid

> <Precursor_SMILES>
CC(O)C(C)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)

> <Precursor_InChIKey>
VEXDRERIMPLZLU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
118.0629

$$$$
BTM00240
  CDK     09212211122D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -0.0084   -0.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    1.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997   -2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    4.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    4.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    6.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    4.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    2.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    0.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  9  3  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H18O9/c1-3(4(2)12)10(18)20-11-7(15)5(13)6(14)8(19-11)9(16)17/h3-8,11-15H,1-2H3,(H,16,17)

> <InChIKey>
BOFHJVUVOARJGL-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C(C(O)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H18O9

> <Major_Isotope_Mass>
294.095082156

> <ALogP>
-2.2066

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00240

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxy-2-methylbutanoic acid

> <Precursor_SMILES>
CC(O)C(C)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)

> <Precursor_InChIKey>
VEXDRERIMPLZLU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
118.0629

$$$$
BTM00241
  CDK     09212211122D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4594   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 10  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H10O6S/c1-3(5(6)7)4(2)11-12(8,9)10/h3-4H,1-2H3,(H,6,7)(H,8,9,10)

> <InChIKey>
BQBDURDWNPTDJG-UHFFFAOYSA-N

> <SMILES>
O=C(O)C(C(OS(O)(=O)=O)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H10O6S

> <Major_Isotope_Mass>
198.01980903999998

> <ALogP>
-0.4531999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00241

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxy-2-methylbutanoic acid

> <Precursor_SMILES>
CC(O)C(C)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)

> <Precursor_InChIKey>
VEXDRERIMPLZLU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
118.0629

$$$$
BTM00242
  CDK     09212211122D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  3  7  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H13NO4/c1-4(5(2)9)7(12)8-3-6(10)11/h4-5,9H,3H2,1-2H3,(H,8,12)(H,10,11)

> <InChIKey>
RUQUQBPWYPAWEY-UHFFFAOYSA-N

> <SMILES>
O=C(C(C(O)C)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H13NO4

> <Major_Isotope_Mass>
175.084457896

> <ALogP>
-1.2410000000000012

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00242

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxy-2-methylbutanoic acid

> <Precursor_SMILES>
CC(O)C(C)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)

> <Precursor_InChIKey>
VEXDRERIMPLZLU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
118.0629

$$$$
BTM00243
  CDK     09212211122D

 25 26  0  0  1  0  0  0  0  0999 V2000
   -4.8759    3.4581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783    4.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1786    5.7060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5805    5.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2803    4.9623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2779    3.4623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9825    5.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3179    4.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161    5.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9177    4.9743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6089    7.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3086    7.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846    7.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229    3.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6134    2.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6129    1.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9033    0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2115    1.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5080    0.4519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2133    2.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5128    3.4786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3137    0.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3135   -1.0444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852    1.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  7 13  1  0  0  0  0 
 14 10  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H18O10/c16-8(5-9(17)18)6-2-1-3-7(4-6)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-4,8,10-13,15-16,19-21H,5H2,(H,17,18)(H,22,23)/t8-,10?,11?,12?,13?,15?/m0/s1

> <InChIKey>
RXISRNVNGBGVAF-CNGARVLFSA-N

> <SMILES>
O=C(O)C[C@H](O)C1=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=CC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H18O10

> <Major_Isotope_Mass>
358.089996776

> <ALogP>
-0.9836999999999998

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00243

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxy-3-(3-hydroxyphenyl)propanoic acid

> <Precursor_SMILES>
OC(CC(O)=O)C1=CC=CC(O)=C1

> <Precursor_InChI>
InChI=1S/C9H10O4/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/t8-/m0/s1

> <Precursor_InChIKey>
KHTAGVZHYUZYMF-QMMMGPOBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.0579

$$$$
BTM00244
  CDK     09212211122D

 25 26  0  0  1  0  0  0  0  0999 V2000
    3.8828    1.7811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5812    2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5760    4.0266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2847    1.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2899    0.2722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5915   -0.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066   -0.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083    0.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6051   -0.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    0.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5952   -1.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2934   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016   -1.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8724    4.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1924    4.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4924    4.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4924    6.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7935    7.0176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1924    7.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1974    8.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8724    6.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5738    7.0219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7913    4.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0905    4.7807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7911    2.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  7 13  1  0  0  0  0 
 14  3  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H18O10/c16-7-3-1-2-6(4-7)8(17)5-9(18)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-4,8,10-13,15-17,19-21H,5H2,(H,22,23)/t8-,10?,11?,12?,13?,15?/m0/s1

> <InChIKey>
ZKQBTQSBARTYJO-CNGARVLFSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C[C@H](O)C2=CC(O)=CC=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H18O10

> <Major_Isotope_Mass>
358.089996776

> <ALogP>
-0.9836999999999998

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00244

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxy-3-(3-hydroxyphenyl)propanoic acid

> <Precursor_SMILES>
OC(CC(O)=O)C1=CC=CC(O)=C1

> <Precursor_InChI>
InChI=1S/C9H10O4/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/t8-/m0/s1

> <Precursor_InChIKey>
KHTAGVZHYUZYMF-QMMMGPOBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.0579

$$$$
BTM00243
  CDK     09212211122D

 25 26  0  0  1  0  0  0  0  0999 V2000
   -4.8759    3.4581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783    4.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1786    5.7060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5805    5.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2803    4.9623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2779    3.4623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9825    5.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3179    4.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161    5.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9177    4.9743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6089    7.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3086    7.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846    7.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229    3.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6134    2.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6129    1.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9033    0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2115    1.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5080    0.4519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2133    2.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5128    3.4786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3137    0.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3135   -1.0444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852    1.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  7 13  1  0  0  0  0 
 14 10  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H18O10/c16-8(5-9(17)18)6-2-1-3-7(4-6)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-4,8,10-13,15-16,19-21H,5H2,(H,17,18)(H,22,23)/t8-,10?,11?,12?,13?,15?/m0/s1

> <InChIKey>
RXISRNVNGBGVAF-CNGARVLFSA-N

> <SMILES>
O=C(O)C[C@H](O)C1=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=CC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H18O10

> <Major_Isotope_Mass>
358.089996776

> <ALogP>
-0.9836999999999998

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00243

> <Reaction>
3-OH-Glucuronidation of a phenolic compound

> <Reaction_ID>
BTMR1231

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxy-3-(3-hydroxyphenyl)propanoic acid

> <Precursor_SMILES>
OC(CC(O)=O)C1=CC=CC(O)=C1

> <Precursor_InChI>
InChI=1S/C9H10O4/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/t8-/m0/s1

> <Precursor_InChIKey>
KHTAGVZHYUZYMF-QMMMGPOBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.0579

$$$$
BTM00245
  CDK     09212211122D

 17 17  0  0  1  0  0  0  0  0999 V2000
    5.4699    1.7633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4697    0.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7686   -0.4869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1705   -0.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716    0.2637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8719    1.7637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5725   -0.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2734    0.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261   -0.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3264    0.2609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0216   -1.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775   -2.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5720   -1.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9245    0.2565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6242   -0.4913    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5864   -1.6420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6581   -1.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  7 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H10O7S/c10-8(5-9(11)12)6-2-1-3-7(4-6)16-17(13,14)15/h1-4,8,10H,5H2,(H,11,12)(H,13,14,15)/t8-/m0/s1

> <InChIKey>
UZEDPNPNHRAITH-QMMMGPOBSA-N

> <SMILES>
O=C(O)C[C@H](O)C1=CC(OS(O)(=O)=O)=CC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H10O7S

> <Major_Isotope_Mass>
262.01472365999996

> <ALogP>
0.42570000000000024

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00245

> <Reaction>
3-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0196

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxy-3-(3-hydroxyphenyl)propanoic acid

> <Precursor_SMILES>
OC(CC(O)=O)C1=CC=CC(O)=C1

> <Precursor_InChI>
InChI=1S/C9H10O4/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/t8-/m0/s1

> <Precursor_InChIKey>
KHTAGVZHYUZYMF-QMMMGPOBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.0579

$$$$
BTM00246
  CDK     09212211122D

 17 17  0  0  1  0  0  0  0  0999 V2000
    4.7068   -1.8432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9566   -3.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566   -3.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068   -1.8427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4570   -0.5438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2068   -1.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432   -0.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0440   -0.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7962    0.7538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7862   -1.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0362   -3.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440   -3.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4562   -5.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9562   -5.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2060   -7.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2064   -4.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7064   -4.4413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  6 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H13NO5/c13-8-3-1-2-7(4-8)9(14)5-10(15)12-6-11(16)17/h1-4,9,13-14H,5-6H2,(H,12,15)(H,16,17)/t9-/m0/s1

> <InChIKey>
ZQTISDSXPOHVRI-VIFPVBQESA-N

> <SMILES>
O=C(C[C@H](O)C1=CC(O)=CC=C1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H13NO5

> <Major_Isotope_Mass>
239.07937251599998

> <ALogP>
-0.018100000000000005

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00246

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxy-3-(3-hydroxyphenyl)propanoic acid

> <Precursor_SMILES>
OC(CC(O)=O)C1=CC=CC(O)=C1

> <Precursor_InChI>
InChI=1S/C9H10O4/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/t8-/m0/s1

> <Precursor_InChIKey>
KHTAGVZHYUZYMF-QMMMGPOBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.0579

$$$$
BTM00247
  CDK     09212211122D

 26 27  0  0  0  0  0  0  0  0999 V2000
   -3.9081   -0.4847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6063   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3154    1.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191    1.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0250    3.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713    4.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2661    5.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5735    3.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698    4.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1716    3.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    1.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831    1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626    6.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8826    5.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1826    6.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1826    7.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4836    8.5258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8826    8.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8875   10.0393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626    7.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640    8.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4815    5.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7806    6.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4812    4.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  6 14  1  0  0  0  0 
 15  9  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H20O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2,4,6,11-14,16,19-21H,3,5H2,1H3,(H,17,18)(H,22,23)

> <InChIKey>
OSJGZCUHTGTJHT-UHFFFAOYSA-N

> <SMILES>
O=C(O)CCC1=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=C(OC)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H20O10

> <Major_Isotope_Mass>
372.10564683999996

> <ALogP>
-0.29960000000000164

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00247

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxy-4-methoxybenzenepropanoic acid

> <Precursor_SMILES>
COC1=C(O)C=C(CCC(O)=O)C=C1

> <Precursor_InChI>
InChI=1S/C10H12O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13)

> <Precursor_InChIKey>
ZVIJTQFTLXXGJA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0735

$$$$
BTM00248
  CDK     09212211122D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.9147    2.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095    3.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    4.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6079    4.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    3.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901    4.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2871    3.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5887    4.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8852    3.8369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5934    6.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8950    6.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914    6.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964    6.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    6.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5076    3.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5181    2.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8176    1.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1080    2.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4050    1.5959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1162    3.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4177    4.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7980    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7989    6.1184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8174    0.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1163   -0.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5182   -0.6454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  6 14  1  0  0  0  0 
 15  3  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H20O10/c1-24-9-4-2-7(6-8(9)17)3-5-10(18)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2,4,6,11-14,16-17,19-21H,3,5H2,1H3,(H,22,23)

> <InChIKey>
WSTDZQOPNBHAFD-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCC2=CC(O)=C(OC)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H20O10

> <Major_Isotope_Mass>
372.10564683999996

> <ALogP>
-0.29960000000000164

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00248

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxy-4-methoxybenzenepropanoic acid

> <Precursor_SMILES>
COC1=C(O)C=C(CCC(O)=O)C=C1

> <Precursor_InChI>
InChI=1S/C10H12O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13)

> <Precursor_InChIKey>
ZVIJTQFTLXXGJA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0735

$$$$
BTM00247
  CDK     09212211122D

 26 27  0  0  0  0  0  0  0  0999 V2000
   -3.9081   -0.4847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6063   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3154    1.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191    1.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0250    3.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713    4.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2661    5.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5735    3.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698    4.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1716    3.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    1.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831    1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626    6.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8826    5.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1826    6.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1826    7.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4836    8.5258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8826    8.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8875   10.0393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626    7.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640    8.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4815    5.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7806    6.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4812    4.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  6 14  1  0  0  0  0 
 15  9  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H20O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2,4,6,11-14,16,19-21H,3,5H2,1H3,(H,17,18)(H,22,23)

> <InChIKey>
OSJGZCUHTGTJHT-UHFFFAOYSA-N

> <SMILES>
O=C(O)CCC1=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=C(OC)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H20O10

> <Major_Isotope_Mass>
372.10564683999996

> <ALogP>
-0.29960000000000164

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00247

> <Reaction>
3-OH-Glucuronidation of a phenolic compound

> <Reaction_ID>
BTMR1231

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxy-4-methoxybenzenepropanoic acid

> <Precursor_SMILES>
COC1=C(O)C=C(CCC(O)=O)C=C1

> <Precursor_InChI>
InChI=1S/C10H12O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13)

> <Precursor_InChIKey>
ZVIJTQFTLXXGJA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0735

$$$$
BTM00249
  CDK     09212211122D

 18 18  0  0  0  0  0  0  0  0999 V2000
    5.1922   -1.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1922    0.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4912    1.1755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8931    1.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5941    0.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950    1.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045    0.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035    1.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6027    0.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030    2.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6021    3.4255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9011    2.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0035    3.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955    2.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2007    0.4253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9016    1.1750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9372    2.3240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8656    2.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  6 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  2  0  0  0  0 
 16  9  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H12O7S/c1-16-8-4-2-7(3-5-10(11)12)6-9(8)17-18(13,14)15/h2,4,6H,3,5H2,1H3,(H,11,12)(H,13,14,15)

> <InChIKey>
QZIYZVFIROFZCV-UHFFFAOYSA-N

> <SMILES>
O=C(O)CCC1=CC(OS(O)(=O)=O)=C(OC)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H12O7S

> <Major_Isotope_Mass>
276.030373724

> <ALogP>
1.1097999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00249

> <Reaction>
3-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0196

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxy-4-methoxybenzenepropanoic acid

> <Precursor_SMILES>
COC1=C(O)C=C(CCC(O)=O)C=C1

> <Precursor_InChI>
InChI=1S/C10H12O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13)

> <Precursor_InChIKey>
ZVIJTQFTLXXGJA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0735

$$$$
BTM00250
  CDK     09212211122D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.3602    0.5454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602    2.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9389    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2379    2.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5370    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8365    2.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1355    2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4347    2.0447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1350    4.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4341    5.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7331    4.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8355    5.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5365    4.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5563    2.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2573    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2573    4.2954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9582    2.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6592    2.7954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  5 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H15NO5/c1-18-10-4-2-8(6-9(10)14)3-5-11(15)13-7-12(16)17/h2,4,6,14H,3,5,7H2,1H3,(H,13,15)(H,16,17)

> <InChIKey>
UPLJETASACJCER-UHFFFAOYSA-N

> <SMILES>
O=C(CCC1=CC(O)=C(OC)C=C1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H15NO5

> <Major_Isotope_Mass>
253.09502258

> <ALogP>
0.6659999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00250

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxy-4-methoxybenzenepropanoic acid

> <Precursor_SMILES>
COC1=C(O)C=C(CCC(O)=O)C=C1

> <Precursor_InChI>
InChI=1S/C10H12O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13)

> <Precursor_InChIKey>
ZVIJTQFTLXXGJA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0735

$$$$
BTM00251
  CDK     09212211122D

 25 26  0  0  0  0  0  0  0  0999 V2000
    5.2068    6.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5085    5.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8048    6.2996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5139    4.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2166    3.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9150    4.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220    1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5247    1.0449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8220    1.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8166    3.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1128    4.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4147    3.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9258    1.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6186    3.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6186    1.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3243    1.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0288    1.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2630    0.9769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102    3.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    3.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118    5.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3349   -0.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0411   -1.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6392   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  7 13  1  0  0  0  0 
 14  6  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H17NO10/c1-4-10(6(12(20)21)5(3-16)2-15-4)24-14-9(19)7(17)8(18)11(25-14)13(22)23/h2,7-9,11,14,16-19H,3H2,1H3,(H,20,21)(H,22,23)

> <InChIKey>
RBCCYCLVLJJCIW-UHFFFAOYSA-N

> <SMILES>
O=C(O)C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(=NC=C1CO)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H17NO10

> <Major_Isotope_Mass>
359.085245744

> <ALogP>
-1.971

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00251

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylic acid

> <Precursor_SMILES>
CC1=NC=C(CO)C(C(O)=O)=C1O

> <Precursor_InChI>
InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)

> <Precursor_InChIKey>
HXACOUQIXZGNBF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
183.0531

$$$$
BTM00252
  CDK     09212211122D

 25 26  0  0  0  0  0  0  0  0999 V2000
    2.5903    1.0251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886    1.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835    3.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0078    1.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099    1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3148    3.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6063    1.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6007   -0.4928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2986   -1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021   -0.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3050   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5799    4.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    3.2751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1999    4.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1999    5.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    6.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    6.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9049    7.7751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5799    5.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813    6.2659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4988    3.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7980    4.0247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4986    1.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  7 13  1  0  0  0  0 
  3 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H17NO10/c1-4-7(17)6(5(3-16)2-15-4)13(23)25-14-10(20)8(18)9(19)11(24-14)12(21)22/h2,8-11,14,16-20H,3H2,1H3,(H,21,22)

> <InChIKey>
YJOIACUDKOQDSK-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C2=C(O)C(=NC=C2CO)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H17NO10

> <Major_Isotope_Mass>
359.085245744

> <ALogP>
-1.971

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00252

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylic acid

> <Precursor_SMILES>
CC1=NC=C(CO)C(C(O)=O)=C1O

> <Precursor_InChI>
InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)

> <Precursor_InChIKey>
HXACOUQIXZGNBF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
183.0531

$$$$
BTM00253
  CDK     09212211122D

 25 26  0  0  0  0  0  0  0  0999 V2000
   -5.1968   -0.7506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977    1.4994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -0.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5992   -2.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8983   -3.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3001   -3.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -2.2506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005    2.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999   -4.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984   -3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983   -2.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987   -4.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1977   -5.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988   -5.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -6.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987   -4.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -5.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1972   -2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4965   -2.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1968   -0.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  7 13  1  0  0  0  0 
  8 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  CHG  1   8   1
M  END
> <InChI>
InChI=1S/C14H17NO10/c1-4-7(17)6(13(21)22)5(3-16)2-15(4)12-10(20)8(18)9(19)11(25-12)14(23)24/h2,8-12,16,18-20H,3H2,1H3,(H2-,17,21,22,23,24)/p+1

> <InChIKey>
FFHYFEZUXTWYRD-UHFFFAOYSA-O

> <SMILES>
O=C(O)C1=C(O)C(=[N+](C=C1CO)C2OC(C(O)C(O)C2O)C(O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H18NO10

> <Major_Isotope_Mass>
360.093070776

> <ALogP>
-3.9563000000000006

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00253

> <Reaction>
N-Glucuronidation of 3-substituted pyridine

> <Reaction_ID>
BTMR0173

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylic acid

> <Precursor_SMILES>
CC1=NC=C(CO)C(C(O)=O)=C1O

> <Precursor_InChI>
InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)

> <Precursor_InChIKey>
HXACOUQIXZGNBF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
183.0531

$$$$
BTM00254
  CDK     09212211122D

 17 17  0  0  0  0  0  0  0  0999 V2000
    5.4563   -1.9502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1572   -1.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582   -1.9502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1572    0.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4572    1.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7562    0.2996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4572    2.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1572    3.2998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572    2.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572    1.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583    0.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2592    1.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7562    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3389    1.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0398    0.2992    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0038   -0.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754   -0.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  7 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H9NO7S/c1-4-7(10)6(8(11)12)5(2-9-4)3-16-17(13,14)15/h2,10H,3H2,1H3,(H,11,12)(H,13,14,15)

> <InChIKey>
LMYHTSQKOWNEDG-UHFFFAOYSA-N

> <SMILES>
O=C(O)C1=C(O)C(=NC=C1COS(O)(=O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H9NO7S

> <Major_Isotope_Mass>
263.009972628

> <ALogP>
-0.21760000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00254

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylic acid

> <Precursor_SMILES>
CC1=NC=C(CO)C(C(O)=O)=C1O

> <Precursor_InChI>
InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)

> <Precursor_InChIKey>
HXACOUQIXZGNBF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
183.0531

$$$$
BTM00255
  CDK     09212211122D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.2343    0.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2343    1.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5333    2.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8328    1.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326    0.4865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1319    2.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1314    4.2373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8319    4.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328    4.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337    4.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334    6.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4310    1.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9619    1.9873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6628    2.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6628    4.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3638    1.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648    2.7373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  3  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  6 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H12N2O5/c1-5-9(16)8(6(4-13)2-11-5)10(17)12-3-7(14)15/h2,13,16H,3-4H2,1H3,(H,12,17)(H,14,15)

> <InChIKey>
VVSDFQJCJVILSY-UHFFFAOYSA-N

> <SMILES>
O=C(C1=C(O)C(=NC=C1CO)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H12N2O5

> <Major_Isotope_Mass>
240.07462148399998

> <ALogP>
-1.0054000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00255

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylic acid

> <Precursor_SMILES>
CC1=NC=C(CO)C(C(O)=O)=C1O

> <Precursor_InChI>
InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)

> <Precursor_InChIKey>
HXACOUQIXZGNBF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
183.0531

$$$$
BTM00256
  CDK     09212211122D

 28 29  0  0  0  0  0  0  0  0999 V2000
   -2.2892    4.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2939    6.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9972    6.8506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3041    6.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6017    6.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9041    6.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006    6.8677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091    4.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6115    3.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091    4.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9874    3.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5967    8.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5953    6.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8920    6.0884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1934    6.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4900    6.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022    6.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5127    4.6041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8122    3.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1026    4.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3996    3.8447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1107    6.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4123    6.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7926    6.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7935    8.3672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8120    2.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1109    1.6030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5128    1.6034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  5 12  1  0  0  0  0 
  2 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 17  7  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H26N2O8/c1-4-19-7-11(21)20-12-8(2)5-6-10(9(12)3)27-18-15(24)13(22)14(23)16(28-18)17(25)26/h5-6,13-16,18-19,22-24H,4,7H2,1-3H3,(H,20,21)(H,25,26)

> <InChIKey>
WMSDNCZUJBAWHK-UHFFFAOYSA-N

> <SMILES>
O=C(NC1=C(C(OC2OC(C(O)C(O)C2O)C(O)=O)=CC=C1C)C)CNCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H26N2O8

> <Major_Isotope_Mass>
398.16891579199995

> <ALogP>
-0.0677999999999987

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00256

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxy-monoethylglycinexylidide

> <Precursor_SMILES>
CCNCC(=O)NC1=C(C)C=CC(O)=C1C

> <Precursor_InChI>
InChI=1S/C12H18N2O2/c1-4-13-7-11(16)14-12-8(2)5-6-10(15)9(12)3/h5-6,13,15H,4,7H2,1-3H3,(H,14,16)

> <Precursor_InChIKey>
YITCMQBVWIHTTA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
222.1368

$$$$
BTM00257
  CDK     09212211122D

 25 25  0  0  1  0  0  0  0  0999 V2000
    4.2040    4.5819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024    5.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8972    6.8274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6060    4.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112    3.0730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3147    2.3185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128    2.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092    3.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5108    2.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8073    3.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1089    2.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4053    3.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7070    2.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5956    7.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967    6.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975    7.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969    5.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9974    4.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9869    3.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2773    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782    0.8190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955    3.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8970    2.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873    4.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8843    5.3415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  6  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H28O9/c1-2-3-4-5-6-7-9(8-10(17)18)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h9,11-14,16,19-21H,2-8H2,1H3,(H,17,18)(H,22,23)/t9-,11?,12?,13?,14?,16?/m0/s1

> <InChIKey>
UXGFSQHXTMCTQO-SJEJWMQYSA-N

> <SMILES>
O=C(O)C[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)CCCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H28O9

> <Major_Isotope_Mass>
364.173332476

> <ALogP>
-4.0371

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00257

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxydecanoic acid

> <Precursor_SMILES>
CCCCCCCC(O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C10H20O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)/t9-/m0/s1

> <Precursor_InChIKey>
FYSSBMZUBSBFJL-VIFPVBQESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
188.1412

$$$$
BTM00258
  CDK     09212211122D

 25 25  0  0  1  0  0  0  0  0999 V2000
    0.9526    5.6957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9578    4.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3387    3.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594    3.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    4.2047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5506    5.7047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    3.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1539    4.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4555    3.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7519    4.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0536    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3500    4.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6516    3.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403    4.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508    5.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503    6.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2407    5.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5377    6.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2489    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5504    3.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9307    3.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9316    1.9418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9501    7.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2490    8.7060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6509    8.7055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14  3  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H28O9/c1-2-3-4-5-6-7-9(17)8-10(18)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h9,11-14,16-17,19-21H,2-8H2,1H3,(H,22,23)/t9-,11?,12?,13?,14?,16?/m0/s1

> <InChIKey>
DOTKKVRTUGLISO-SJEJWMQYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C[C@@H](O)CCCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H28O9

> <Major_Isotope_Mass>
364.173332476

> <ALogP>
-4.1945999999999986

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00258

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxydecanoic acid

> <Precursor_SMILES>
CCCCCCCC(O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C10H20O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)/t9-/m0/s1

> <Precursor_InChIKey>
FYSSBMZUBSBFJL-VIFPVBQESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
188.1412

$$$$
BTM00259
  CDK     09212211122D

 17 16  0  0  1  0  0  0  0  0999 V2000
   12.9904   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -3.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9053   -2.9095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8695   -1.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H20O6S/c1-2-3-4-5-6-7-9(8-10(11)12)16-17(13,14)15/h9H,2-8H2,1H3,(H,11,12)(H,13,14,15)/t9-/m0/s1

> <InChIKey>
RLBLFKXNCXIQAD-VIFPVBQESA-N

> <SMILES>
O=C(O)C[C@@H](OS(O)(=O)=O)CCCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H20O6S

> <Major_Isotope_Mass>
268.09805936

> <ALogP>
-2.441199999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00259

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxydecanoic acid

> <Precursor_SMILES>
CCCCCCCC(O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C10H20O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)/t9-/m0/s1

> <Precursor_InChIKey>
FYSSBMZUBSBFJL-VIFPVBQESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
188.1412

$$$$
BTM00260
  CDK     09212211122D

 17 16  0  0  1  0  0  0  0  0999 V2000
   11.6913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H23NO4/c1-2-3-4-5-6-7-10(14)8-11(15)13-9-12(16)17/h10,14H,2-9H2,1H3,(H,13,15)(H,16,17)/t10-/m0/s1

> <InChIKey>
WYXKEWJDZFXUFO-JTQLQIEISA-N

> <SMILES>
O=C(C[C@@H](O)CCCCCCC)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H23NO4

> <Major_Isotope_Mass>
245.162708216

> <ALogP>
-3.2289999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00260

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxydecanoic acid

> <Precursor_SMILES>
CCCCCCCC(O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C10H20O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)/t9-/m0/s1

> <Precursor_InChIKey>
FYSSBMZUBSBFJL-VIFPVBQESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
188.1412

$$$$
BTM00261
  CDK     09212211122D

 29 29  0  0  1  0  0  0  0  0999 V2000
   -1.3251    7.7599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0286    8.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338   10.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2730    7.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782    6.2689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0183    5.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5798    5.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8762    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1779    5.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4743    6.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7759    5.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0724    6.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3740    5.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6704    6.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9720    5.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9772    4.0593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2685    6.3138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6274   -0.4862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168    1.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9106    1.7729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3125    1.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3017    3.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0131    4.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983    3.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029    4.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860    1.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773    0.9742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0273    1.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418   -0.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23  6  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H30O11/c19-11(20)8-6-4-2-1-3-5-7-10(9-12(21)22)28-18-15(25)13(23)14(24)16(29-18)17(26)27/h10,13-16,18,23-25H,1-9H2,(H,19,20)(H,21,22)(H,26,27)/t10-,13?,14?,15?,16?,18?/m0/s1

> <InChIKey>
HDTSGDBHWLWGSA-GJQZQERQSA-N

> <SMILES>
O=C(O)C[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)CCCCCCCCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H30O11

> <Major_Isotope_Mass>
422.17881178

> <ALogP>
-4.581399999999997

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00261

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxydodecanedioic acid

> <Precursor_SMILES>
OC(CCCCCCCCC(O)=O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C12H22O5/c13-10(9-12(16)17)7-5-3-1-2-4-6-8-11(14)15/h10,13H,1-9H2,(H,14,15)(H,16,17)/t10-/m0/s1

> <Precursor_InChIKey>
FYVQCLGZFXHEGL-JTQLQIEISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
246.1467

$$$$
BTM00262
  CDK     09212211122D

 29 29  0  0  1  0  0  0  0  0999 V2000
   14.2773    4.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2722    5.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5686    6.3109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9705    6.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6741    5.5475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6793    4.0475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3725    6.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0760    5.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7744    6.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4780    5.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1764    6.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799    5.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783    6.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819    5.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0198    6.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0249    7.7571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3162    5.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178    6.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6283    7.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9278    8.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182    7.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5152    8.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2264    6.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5279    5.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9082    5.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9091    4.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9276   10.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2265   10.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284   10.7669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 18 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H30O11/c19-10(9-11(20)21)7-5-3-1-2-4-6-8-12(22)28-18-15(25)13(23)14(24)16(29-18)17(26)27/h10,13-16,18-19,23-25H,1-9H2,(H,20,21)(H,26,27)/t10-,13?,14?,15?,16?,18?/m0/s1

> <InChIKey>
ZOBQRXMTLZOVHK-GJQZQERQSA-N

> <SMILES>
O=C(O)C[C@@H](O)CCCCCCCCC(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H30O11

> <Major_Isotope_Mass>
422.17881178

> <ALogP>
-4.738899999999997

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00262

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxydodecanedioic acid

> <Precursor_SMILES>
OC(CCCCCCCCC(O)=O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C12H22O5/c13-10(9-12(16)17)7-5-3-1-2-4-6-8-11(14)15/h10,13H,1-9H2,(H,14,15)(H,16,17)/t10-/m0/s1

> <Precursor_InChIKey>
FYVQCLGZFXHEGL-JTQLQIEISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
246.1467

$$$$
BTM00263
  CDK     09212211122D

 29 29  0  0  1  0  0  0  0  0999 V2000
   -0.0249    7.7571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0198    6.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3162    5.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819    5.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783    6.2661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5731    7.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799    5.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1764    6.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4780    5.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7744    6.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0760    5.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3725    6.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6741    5.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9705    6.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2722    5.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2773    4.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5686    6.3109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178    6.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6283    7.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9278    8.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182    7.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5152    8.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2264    6.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5279    5.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9082    5.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9091    4.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9276   10.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2265   10.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284   10.7669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 18  3  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H30O11/c19-10(7-5-3-1-2-4-6-8-11(20)21)9-12(22)28-18-15(25)13(23)14(24)16(29-18)17(26)27/h10,13-16,18-19,23-25H,1-9H2,(H,20,21)(H,26,27)/t10-,13?,14?,15?,16?,18?/m0/s1

> <InChIKey>
VPMWOVBRDFMQJA-GJQZQERQSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C[C@@H](O)CCCCCCCCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H30O11

> <Major_Isotope_Mass>
422.17881178

> <ALogP>
-4.738899999999997

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00263

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxydodecanedioic acid

> <Precursor_SMILES>
OC(CCCCCCCCC(O)=O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C12H22O5/c13-10(9-12(16)17)7-5-3-1-2-4-6-8-11(14)15/h10,13H,1-9H2,(H,14,15)(H,16,17)/t10-/m0/s1

> <Precursor_InChIKey>
FYVQCLGZFXHEGL-JTQLQIEISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
246.1467

$$$$
BTM00264
  CDK     09212211122D

 21 20  0  0  1  0  0  0  0  0999 V2000
   16.8875   -2.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -1.8991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9904   -0.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -4.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    0.3509    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7272    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6555    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  2  0  0  0  0 
 19  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H22O8S/c13-11(14)8-6-4-2-1-3-5-7-10(9-12(15)16)20-21(17,18)19/h10H,1-9H2,(H,13,14)(H,15,16)(H,17,18,19)/t10-/m0/s1

> <InChIKey>
YJIFKNKTNVQWMH-JTQLQIEISA-N

> <SMILES>
O=C(O)C[C@@H](OS(O)(=O)=O)CCCCCCCCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H22O8S

> <Major_Isotope_Mass>
326.103538664

> <ALogP>
-2.985500000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00264

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxydodecanedioic acid

> <Precursor_SMILES>
OC(CCCCCCCCC(O)=O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C12H22O5/c13-10(9-12(16)17)7-5-3-1-2-4-6-8-11(14)15/h10,13H,1-9H2,(H,14,15)(H,16,17)/t10-/m0/s1

> <Precursor_InChIKey>
FYVQCLGZFXHEGL-JTQLQIEISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
246.1467

$$$$
BTM00265
  CDK     09212211122D

 21 20  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 15  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H25NO6/c16-11(9-13(18)19)7-5-3-1-2-4-6-8-12(17)15-10-14(20)21/h11,16H,1-10H2,(H,15,17)(H,18,19)(H,20,21)/t11-/m0/s1

> <InChIKey>
XEVCWDZPNDBVCP-NSHDSACASA-N

> <SMILES>
O=C(O)C[C@@H](O)CCCCCCCCC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H25NO6

> <Major_Isotope_Mass>
303.16818752

> <ALogP>
-3.7733000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00265

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxydodecanedioic acid

> <Precursor_SMILES>
OC(CCCCCCCCC(O)=O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C12H22O5/c13-10(9-12(16)17)7-5-3-1-2-4-6-8-11(14)15/h10,13H,1-9H2,(H,14,15)(H,16,17)/t10-/m0/s1

> <Precursor_InChIKey>
FYVQCLGZFXHEGL-JTQLQIEISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
246.1467

$$$$
BTM00266
  CDK     09212211122D

 21 20  0  0  1  0  0  0  0  0999 V2000
   15.5885    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9904    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H25NO6/c16-11(9-12(17)15-10-14(20)21)7-5-3-1-2-4-6-8-13(18)19/h11,16H,1-10H2,(H,15,17)(H,18,19)(H,20,21)/t11-/m0/s1

> <InChIKey>
DZZDKCSXMQQJNN-NSHDSACASA-N

> <SMILES>
O=C(C[C@@H](O)CCCCCCCCC(=O)O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H25NO6

> <Major_Isotope_Mass>
303.16818752

> <ALogP>
-3.7733000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00266

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxydodecanedioic acid

> <Precursor_SMILES>
OC(CCCCCCCCC(O)=O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C12H22O5/c13-10(9-12(16)17)7-5-3-1-2-4-6-8-11(14)15/h10,13H,1-9H2,(H,14,15)(H,16,17)/t10-/m0/s1

> <Precursor_InChIKey>
FYVQCLGZFXHEGL-JTQLQIEISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
246.1467

$$$$
BTM00267
  CDK     09212211122D

 32 36  0  0  1  0  0  0  0  0999 V2000
    4.0736    3.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100    2.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1800    1.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1800    0.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8900   -0.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4100    0.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7100   -0.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7100   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6089   -2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3365    3.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2067   -4.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2009   -2.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5166   -2.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8205   -2.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5034   -0.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7979    0.2399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2106    0.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9136   -0.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9081   -2.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2054    1.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5019    2.4773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9038    2.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  7 13  1  6  0  0  0 
  8 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  5 15  1  6  0  0  0 
  6 16  1  1  0  0  0 
 16 17  1  0  0  0  0 
  3 17  1  0  0  0  0 
  4 18  1  1  0  0  0 
 18 19  1  0  0  0  0 
  2 19  1  0  0  0  0 
  3 20  1  1  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 11  1  0  0  0  0 
 27 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H36O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h11-16,18-21,23,26-28H,2-10H2,1H3,(H,29,30)/t11?,12?,13-,14+,15+,16-,18?,19?,20?,21?,23?,24-/m0/s1

> <InChIKey>
JGNAYBFRYHOLMC-NVUBVNDPSA-N

> <SMILES>
O=C1[C@@]2([C@H]([C@H]3[C@@H]([C@@H]4C(CC(OC5OC(C(C(C5O)O)O)C(O)=O)CC4)CC3)CC2)CC1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H36O8

> <Major_Isotope_Mass>
452.241018112

> <ALogP>
-2.0629000000000017

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00267

> <Reaction>
3-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0157

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxyestran-17-one

> <Precursor_SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(O)CC3CC[C@@]21[H]

> <Precursor_InChI>
InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-16,19H,2-10H2,1H3/t11?,12?,13-,14+,15+,16-,18-/m0/s1

> <Precursor_InChIKey>
UOUIARGWRPHDBX-AWLYHSJUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
276.2089

$$$$
BTM00268
  CDK     09212211122D

 24 27  0  0  1  0  0  0  0  0999 V2000
    4.0736    3.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100    2.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1800    1.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1800    0.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8900   -0.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4100    0.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7100   -0.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7100   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6089   -2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3365    3.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2070   -2.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9081   -2.0504    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9441   -0.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8724   -0.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  7 13  1  6  0  0  0 
  8 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  5 15  1  6  0  0  0 
  6 16  1  1  0  0  0 
 16 17  1  0  0  0  0 
  3 17  1  0  0  0  0 
  4 18  1  1  0  0  0 
 18 19  1  0  0  0  0 
  2 19  1  0  0  0  0 
  3 20  1  1  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  2  0  0  0  0 
 22 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H28O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h11-16H,2-10H2,1H3,(H,20,21,22)/t11?,12?,13-,14+,15+,16-,18-/m0/s1

> <InChIKey>
UBURXZNPPNGRDO-AWLYHSJUSA-N

> <SMILES>
O=C1[C@@]2([C@H]([C@H]3[C@@H]([C@@H]4C(CC(OS(O)(=O)=O)CC4)CC3)CC2)CC1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H28O5S

> <Major_Isotope_Mass>
356.165744996

> <ALogP>
-0.4670000000000007

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00268

> <Reaction>
3-OH-Sulfation of sterol

> <Reaction_ID>
BTMR0503

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxyestran-17-one

> <Precursor_SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(O)CC3CC[C@@]21[H]

> <Precursor_InChI>
InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-16,19H,2-10H2,1H3/t11?,12?,13-,14+,15+,16-,18-/m0/s1

> <Precursor_InChIKey>
UOUIARGWRPHDBX-AWLYHSJUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
276.2089

$$$$
BTM00269
  CDK     09212211122D

 23 23  0  0  1  0  0  0  0  0999 V2000
   -0.0072    6.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945    5.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    6.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996    4.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    5.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    6.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4906    5.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    7.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  6  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H18O11/c13-5(14)2-1-4(3-6(15)16)22-12-9(19)7(17)8(18)10(23-12)11(20)21/h4,7-10,12,17-19H,1-3H2,(H,13,14)(H,15,16)(H,20,21)/t4-,7?,8?,9?,10?,12?/m0/s1

> <InChIKey>
JBVJDLCAJRGEEH-HLGGYWOSSA-N

> <SMILES>
O=C(O)C[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)CCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H18O11

> <Major_Isotope_Mass>
338.084911396

> <ALogP>
-2.8533999999999997

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00269

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxyhexanedioic acid

> <Precursor_SMILES>
OC(CCC(O)=O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O5/c7-4(3-6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/t4-/m0/s1

> <Precursor_InChIKey>
YVOMYDHIQVMMTA-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
162.0528

$$$$
BTM00270
  CDK     09212211122D

 23 23  0  0  1  0  0  0  0  0999 V2000
   -3.9081   -0.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    1.0245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6168    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    3.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741    3.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    5.5334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838    5.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    7.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4848    8.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838    8.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8887   10.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    7.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    8.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4827    5.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7819    6.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4825    4.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 12 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H18O11/c13-4(3-5(14)15)1-2-6(16)22-12-9(19)7(17)8(18)10(23-12)11(20)21/h4,7-10,12-13,17-19H,1-3H2,(H,14,15)(H,20,21)/t4-,7?,8?,9?,10?,12?/m0/s1

> <InChIKey>
SORPEYBMRPYWRC-HLGGYWOSSA-N

> <SMILES>
O=C(O)C[C@@H](O)CCC(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H18O11

> <Major_Isotope_Mass>
338.084911396

> <ALogP>
-3.0109

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00270

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxyhexanedioic acid

> <Precursor_SMILES>
OC(CCC(O)=O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O5/c7-4(3-6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/t4-/m0/s1

> <Precursor_InChIKey>
YVOMYDHIQVMMTA-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
162.0528

$$$$
BTM00271
  CDK     09212211122D

 23 23  0  0  1  0  0  0  0  0999 V2000
    2.5741    3.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    5.5334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    3.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    1.7789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2829    1.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -0.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838    5.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    7.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4848    8.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838    8.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8887   10.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    7.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    8.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4827    5.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7819    6.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4825    4.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 12  3  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H18O11/c13-4(1-2-5(14)15)3-6(16)22-12-9(19)7(17)8(18)10(23-12)11(20)21/h4,7-10,12-13,17-19H,1-3H2,(H,14,15)(H,20,21)/t4-,7?,8?,9?,10?,12?/m0/s1

> <InChIKey>
OQPONINMADEMQE-HLGGYWOSSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C[C@@H](O)CCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H18O11

> <Major_Isotope_Mass>
338.084911396

> <ALogP>
-3.0109

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00271

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxyhexanedioic acid

> <Precursor_SMILES>
OC(CCC(O)=O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O5/c7-4(3-6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/t4-/m0/s1

> <Precursor_InChIKey>
YVOMYDHIQVMMTA-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
162.0528

$$$$
BTM00272
  CDK     09212211122D

 15 14  0  0  1  0  0  0  0  0999 V2000
    9.0933   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -2.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0082   -1.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9724    0.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H10O8S/c7-5(8)2-1-4(3-6(9)10)14-15(11,12)13/h4H,1-3H2,(H,7,8)(H,9,10)(H,11,12,13)/t4-/m0/s1

> <InChIKey>
KPUAUGBKIDHWHL-BYPYZUCNSA-N

> <SMILES>
O=C(O)C[C@@H](OS(O)(=O)=O)CCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H10O8S

> <Major_Isotope_Mass>
242.00963828

> <ALogP>
-1.2575

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00272

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxyhexanedioic acid

> <Precursor_SMILES>
OC(CCC(O)=O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O5/c7-4(3-6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/t4-/m0/s1

> <Precursor_InChIKey>
YVOMYDHIQVMMTA-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
162.0528

$$$$
BTM00273
  CDK     09212211122D

 15 14  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  9  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H13NO6/c10-5(3-7(12)13)1-2-6(11)9-4-8(14)15/h5,10H,1-4H2,(H,9,11)(H,12,13)(H,14,15)/t5-/m0/s1

> <InChIKey>
WUSBCAXVBUOJOE-YFKPBYRVSA-N

> <SMILES>
O=C(O)C[C@@H](O)CCC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H13NO6

> <Major_Isotope_Mass>
219.07428713599998

> <ALogP>
-2.045300000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00273

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxyhexanedioic acid

> <Precursor_SMILES>
OC(CCC(O)=O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O5/c7-4(3-6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/t4-/m0/s1

> <Precursor_InChIKey>
YVOMYDHIQVMMTA-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
162.0528

$$$$
BTM00274
  CDK     09212211122D

 15 14  0  0  1  0  0  0  0  0999 V2000
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H13NO6/c10-5(1-2-7(12)13)3-6(11)9-4-8(14)15/h5,10H,1-4H2,(H,9,11)(H,12,13)(H,14,15)/t5-/m0/s1

> <InChIKey>
MDXMZHGPBXARIT-YFKPBYRVSA-N

> <SMILES>
O=C(C[C@@H](O)CCC(=O)O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H13NO6

> <Major_Isotope_Mass>
219.07428713599998

> <ALogP>
-2.045300000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00274

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxyhexanedioic acid

> <Precursor_SMILES>
OC(CCC(O)=O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O5/c7-4(3-6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/t4-/m0/s1

> <Precursor_InChIKey>
YVOMYDHIQVMMTA-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
162.0528

$$$$
BTM00275
  CDK     09212211122D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.2393    0.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1271   -0.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2929   -2.4622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9171   -3.0651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6016   -4.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174   -1.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674   -0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256   -2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5434   -0.9010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5919   -3.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5914   -4.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8905   -5.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1900   -4.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1905   -3.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8914   -2.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7087    1.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2164    1.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6019    2.5991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3386    0.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454    0.1663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9483   -1.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5584   -2.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6811   -3.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0739   -2.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6926   -3.9371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9487   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4413   -1.4932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  3 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 10 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21  9  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H20N2O8/c1-18-10(7-11(20)19(18)9-5-3-2-4-6-9)8-26-17-14(23)12(21)13(22)15(27-17)16(24)25/h2-7,12-15,17,21-23H,8H2,1H3,(H,24,25)

> <InChIKey>
OYKBUCQWAWCHOI-UHFFFAOYSA-N

> <SMILES>
O=C1N(N(C)C(=C1)COC2OC(C(O)=O)C(C(C2O)O)O)C3=CC=CC=C3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H20N2O8

> <Major_Isotope_Mass>
380.12196559999995

> <ALogP>
0.6300000000000017

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00275

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxymethylantipyrine

> <Precursor_SMILES>
CN1N(C(=O)C=C1CO)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C11H12N2O2/c1-12-10(8-14)7-11(15)13(12)9-5-3-2-4-6-9/h2-7,14H,8H2,1H3

> <Precursor_InChIKey>
JBJKAGOWIZGVTR-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
204.0898

$$$$
BTM00276
  CDK     09212211122D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.6191    1.7676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5068    0.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726   -0.7318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2968   -1.3347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187   -2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029   -0.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0471    1.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1946   -0.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0768    0.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9717   -1.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712   -2.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702   -3.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5697   -2.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5702   -1.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2712   -0.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4508    1.8851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5685    0.6720    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9164    0.0138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545   -0.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  3 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 10 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  2  0  0  0  0 
 17  9  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H12N2O5S/c1-12-10(8-18-19(15,16)17)7-11(14)13(12)9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,15,16,17)

> <InChIKey>
JAMGGYWWSBVEQD-UHFFFAOYSA-N

> <SMILES>
O=C1N(N(C)C(=C1)COS(O)(=O)=O)C2=CC=CC=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H12N2O5S

> <Major_Isotope_Mass>
284.046692484

> <ALogP>
2.2258999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00276

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxymethylantipyrine

> <Precursor_SMILES>
CN1N(C(=O)C=C1CO)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C11H12N2O2/c1-12-10(8-14)7-11(15)13(12)9-5-3-2-4-6-9/h2-7,14H,8H2,1H3

> <Precursor_InChIKey>
JBJKAGOWIZGVTR-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
204.0898

$$$$
BTM00277
  CDK     09212211122D

 25 25  0  0  1  0  0  0  0  0999 V2000
    4.5333    4.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317    5.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2265    6.6433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9353    4.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404    2.8888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6440    2.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2421    2.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5385    2.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8401    2.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1366    2.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4382    2.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4434    0.6613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7346    2.9157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2663    7.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674    6.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682    7.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676    5.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6681    4.3980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6576    2.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480    2.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489    0.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2662    2.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5677    2.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2580    4.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5550    5.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  6  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H22O11/c15-7(16)4-2-1-3-6(5-8(17)18)24-14-11(21)9(19)10(20)12(25-14)13(22)23/h6,9-12,14,19-21H,1-5H2,(H,15,16)(H,17,18)(H,22,23)/t6-,9?,10?,11?,12?,14?/m0/s1

> <InChIKey>
XTSJEYMVCZOXNV-UXDVOLICSA-N

> <SMILES>
O=C(O)C[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)CCCCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H22O11

> <Major_Isotope_Mass>
366.116211524

> <ALogP>
-3.4293999999999993

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00277

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxyoctanedioic acid

> <Precursor_SMILES>
OC(CCCCC(O)=O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C8H14O5/c9-6(5-8(12)13)3-1-2-4-7(10)11/h6,9H,1-5H2,(H,10,11)(H,12,13)/t6-/m0/s1

> <Precursor_InChIKey>
ARJZZFJXSNJKGR-LURJTMIESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
190.0841

$$$$
BTM00278
  CDK     09212211122D

 25 25  0  0  1  0  0  0  0  0999 V2000
   10.3880    1.7930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3828    3.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6793    4.0475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0812    4.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7848    3.2840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7900    1.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4832    4.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1867    3.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8851    4.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887    3.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870    4.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819    5.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094    3.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3110    4.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215    5.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6210    6.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9114    5.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2084    6.2801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9196    4.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2211    3.2751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014    3.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6023    1.7576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6208    7.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197    8.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3216    8.5214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 14 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H22O11/c15-6(5-7(16)17)3-1-2-4-8(18)24-14-11(21)9(19)10(20)12(25-14)13(22)23/h6,9-12,14-15,19-21H,1-5H2,(H,16,17)(H,22,23)/t6-,9?,10?,11?,12?,14?/m0/s1

> <InChIKey>
HSAMCPACTBYFDL-UXDVOLICSA-N

> <SMILES>
O=C(O)C[C@@H](O)CCCCC(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H22O11

> <Major_Isotope_Mass>
366.116211524

> <ALogP>
-3.5868999999999995

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00278

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxyoctanedioic acid

> <Precursor_SMILES>
OC(CCCCC(O)=O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C8H14O5/c9-6(5-8(12)13)3-1-2-4-7(10)11/h6,9H,1-5H2,(H,10,11)(H,12,13)/t6-/m0/s1

> <Precursor_InChIKey>
ARJZZFJXSNJKGR-LURJTMIESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
190.0841

$$$$
BTM00279
  CDK     09212211122D

 25 25  0  0  1  0  0  0  0  0999 V2000
    1.2819    5.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870    4.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094    3.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887    3.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8851    4.0206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8799    5.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1867    3.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4832    4.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7848    3.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0812    4.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3828    3.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3880    1.7930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6793    4.0475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3110    4.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215    5.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6210    6.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9114    5.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2084    6.2801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9196    4.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2211    3.2751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014    3.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6023    1.7576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6208    7.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197    8.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3216    8.5214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 14  3  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H22O11/c15-6(3-1-2-4-7(16)17)5-8(18)24-14-11(21)9(19)10(20)12(25-14)13(22)23/h6,9-12,14-15,19-21H,1-5H2,(H,16,17)(H,22,23)/t6-,9?,10?,11?,12?,14?/m0/s1

> <InChIKey>
JUXHZYCXWAHCAS-UXDVOLICSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C[C@@H](O)CCCCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H22O11

> <Major_Isotope_Mass>
366.116211524

> <ALogP>
-3.5868999999999995

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00279

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxyoctanedioic acid

> <Precursor_SMILES>
OC(CCCCC(O)=O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C8H14O5/c9-6(5-8(12)13)3-1-2-4-7(10)11/h6,9H,1-5H2,(H,10,11)(H,12,13)/t6-/m0/s1

> <Precursor_InChIKey>
ARJZZFJXSNJKGR-LURJTMIESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
190.0841

$$$$
BTM00280
  CDK     09212211122D

 17 16  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -1.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209   -3.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H14O8S/c9-7(10)4-2-1-3-6(5-8(11)12)16-17(13,14)15/h6H,1-5H2,(H,9,10)(H,11,12)(H,13,14,15)/t6-/m0/s1

> <InChIKey>
ZSTYGHQTDCGSOX-LURJTMIESA-N

> <SMILES>
O=C(O)C[C@@H](OS(O)(=O)=O)CCCCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H14O8S

> <Major_Isotope_Mass>
270.040938408

> <ALogP>
-1.8335000000000012

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00280

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxyoctanedioic acid

> <Precursor_SMILES>
OC(CCCCC(O)=O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C8H14O5/c9-6(5-8(12)13)3-1-2-4-7(10)11/h6,9H,1-5H2,(H,10,11)(H,12,13)/t6-/m0/s1

> <Precursor_InChIKey>
ARJZZFJXSNJKGR-LURJTMIESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
190.0841

$$$$
BTM00281
  CDK     09212211122D

 17 16  0  0  1  0  0  0  0  0999 V2000
   15.5885   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6913    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H17NO6/c12-7(5-9(14)15)3-1-2-4-8(13)11-6-10(16)17/h7,12H,1-6H2,(H,11,13)(H,14,15)(H,16,17)/t7-/m0/s1

> <InChIKey>
RFGVDJQBBOXGGB-ZETCQYMHSA-N

> <SMILES>
O=C(O)C[C@@H](O)CCCCC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H17NO6

> <Major_Isotope_Mass>
247.10558726399998

> <ALogP>
-2.621300000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00281

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxyoctanedioic acid

> <Precursor_SMILES>
OC(CCCCC(O)=O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C8H14O5/c9-6(5-8(12)13)3-1-2-4-7(10)11/h6,9H,1-5H2,(H,10,11)(H,12,13)/t6-/m0/s1

> <Precursor_InChIKey>
ARJZZFJXSNJKGR-LURJTMIESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
190.0841

$$$$
BTM00282
  CDK     09212211122D

 17 16  0  0  1  0  0  0  0  0999 V2000
    5.1962   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7942   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H17NO6/c12-7(3-1-2-4-9(14)15)5-8(13)11-6-10(16)17/h7,12H,1-6H2,(H,11,13)(H,14,15)(H,16,17)/t7-/m0/s1

> <InChIKey>
YYVIHLTUETYOBT-ZETCQYMHSA-N

> <SMILES>
O=C(C[C@@H](O)CCCCC(=O)O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H17NO6

> <Major_Isotope_Mass>
247.10558726399998

> <ALogP>
-2.621300000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00282

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxyoctanedioic acid

> <Precursor_SMILES>
OC(CCCCC(O)=O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C8H14O5/c9-6(5-8(12)13)3-1-2-4-7(10)11/h6,9H,1-5H2,(H,10,11)(H,12,13)/t6-/m0/s1

> <Precursor_InChIKey>
ARJZZFJXSNJKGR-LURJTMIESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
190.0841

$$$$
BTM00283
  CDK     09212211122D

 20 20  0  0  1  0  0  0  0  0999 V2000
   -1.3100   -2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204    0.2790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3255    1.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188   -0.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136   -1.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    2.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8898    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896    0.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2909    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277    4.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2909    4.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2959    6.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8920    4.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  6  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H18O9/c1-2-4(3-5(12)13)19-11-8(16)6(14)7(15)9(20-11)10(17)18/h4,6-9,11,14-16H,2-3H2,1H3,(H,12,13)(H,17,18)/t4-,6?,7?,8?,9?,11?/m0/s1

> <InChIKey>
QQIYBYYEWQCFIV-VUPAVKCRSA-N

> <SMILES>
O=C(O)C[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)CC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H18O9

> <Major_Isotope_Mass>
294.095082156

> <ALogP>
-2.5970999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00283

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxypentanoic acid

> <Precursor_SMILES>
CCC(O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C5H10O3/c1-2-4(6)3-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/t4-/m0/s1

> <Precursor_InChIKey>
REKYPYSUBKSCAT-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
118.0629

$$$$
BTM00284
  CDK     09212211122D

 20 20  0  0  1  0  0  0  0  0999 V2000
   -0.0188    1.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255    3.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168    1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116   -0.4755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3100   -1.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9029   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2909    3.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    5.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8920    6.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2909    6.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2959    7.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291    5.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277    6.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8898    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    4.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896    1.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9  3  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H18O9/c1-2-4(12)3-5(13)19-11-8(16)6(14)7(15)9(20-11)10(17)18/h4,6-9,11-12,14-16H,2-3H2,1H3,(H,17,18)/t4-,6?,7?,8?,9?,11?/m0/s1

> <InChIKey>
HUQIJHNJQBXJFH-VUPAVKCRSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C[C@@H](O)CC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H18O9

> <Major_Isotope_Mass>
294.095082156

> <ALogP>
-2.7546000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00284

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxypentanoic acid

> <Precursor_SMILES>
CCC(O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C5H10O3/c1-2-4(6)3-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/t4-/m0/s1

> <Precursor_InChIKey>
REKYPYSUBKSCAT-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
118.0629

$$$$
BTM00285
  CDK     09212211122D

 12 11  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734   -3.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7092   -1.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 10  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H10O6S/c1-2-4(3-5(6)7)11-12(8,9)10/h4H,2-3H2,1H3,(H,6,7)(H,8,9,10)/t4-/m0/s1

> <InChIKey>
CJXDIPMRPGHLFC-BYPYZUCNSA-N

> <SMILES>
O=C(O)C[C@@H](OS(O)(=O)=O)CC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H10O6S

> <Major_Isotope_Mass>
198.01980903999998

> <ALogP>
-1.0011999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00285

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxypentanoic acid

> <Precursor_SMILES>
CCC(O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C5H10O3/c1-2-4(6)3-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/t4-/m0/s1

> <Precursor_InChIKey>
REKYPYSUBKSCAT-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
118.0629

$$$$
BTM00286
  CDK     09212211122D

 12 11  0  0  1  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H13NO4/c1-2-5(9)3-6(10)8-4-7(11)12/h5,9H,2-4H2,1H3,(H,8,10)(H,11,12)/t5-/m0/s1

> <InChIKey>
OZWCSQJKVIFKSB-YFKPBYRVSA-N

> <SMILES>
O=C(C[C@@H](O)CC)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H13NO4

> <Major_Isotope_Mass>
175.084457896

> <ALogP>
-1.7890000000000006

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00286

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxypentanoic acid

> <Precursor_SMILES>
CCC(O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C5H10O3/c1-2-4(6)3-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/t4-/m0/s1

> <Precursor_InChIKey>
REKYPYSUBKSCAT-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
118.0629

$$$$
BTM00287
  CDK     09212211122D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.0719    0.2943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217    1.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217    1.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    2.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214    4.1924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    5.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286    5.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    4.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286    2.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788    1.5935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6788    1.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4422    2.9060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9430    2.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6927    1.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1926    1.6337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9516    0.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7105   -0.9804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4284    0.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6839   -0.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6881    4.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1881    4.2194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9332    5.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H13NO9/c14-6-7(15)9(11(19)20)22-12(8(6)16)21-4-2-1-3-13-5(4)10(17)18/h1-3,6-9,12,14-16H,(H,17,18)(H,19,20)

> <InChIKey>
DWBYNPNHKIRYCI-UHFFFAOYSA-N

> <SMILES>
O=C(O)C1=NC=CC=C1OC2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H13NO9

> <Major_Isotope_Mass>
315.05903099600005

> <ALogP>
-1.3479999999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00287

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxypicolinic acid

> <Precursor_SMILES>
OC(=O)C1=C(O)C=CC=N1

> <Precursor_InChI>
InChI=1S/C6H5NO3/c8-4-2-1-3-7-5(4)6(9)10/h1-3,8H,(H,9,10)

> <Precursor_InChIKey>
BRARRAHGNDUELT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
139.0269

$$$$
BTM00288
  CDK     09212211122D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.2900   -0.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0116    0.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168    1.7787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3081   -0.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6106    0.2700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -0.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9031   -1.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6007   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3032   -1.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018   -2.7216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2796    2.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996    1.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996    2.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996    4.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2007    4.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996    4.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046    6.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2796    4.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0190    4.7740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1985    1.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4977    2.5328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    0.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  3 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H13NO9/c14-4-2-1-3-13-5(4)11(20)22-12-8(17)6(15)7(16)9(21-12)10(18)19/h1-3,6-9,12,14-17H,(H,18,19)

> <InChIKey>
MZTWMDZMGQPPIJ-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C2=NC=CC=C2O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H13NO9

> <Major_Isotope_Mass>
315.059030996

> <ALogP>
-1.3479999999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00288

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxypicolinic acid

> <Precursor_SMILES>
OC(=O)C1=C(O)C=CC=N1

> <Precursor_InChI>
InChI=1S/C6H5NO3/c8-4-2-1-3-7-5(4)6(9)10/h1-3,8H,(H,9,10)

> <Precursor_InChIKey>
BRARRAHGNDUELT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
139.0269

$$$$
BTM00289
  CDK     09212211122D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0018   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963   -3.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963   -3.0004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1963   -3.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1963   -5.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963   -6.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963   -5.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974   -6.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981    1.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H8N2O4/c11-5-2-1-3-9-7(5)8(14)10-4-6(12)13/h1-3,11H,4H2,(H,10,14)(H,12,13)

> <InChIKey>
IZQMRNMMPSNPJM-UHFFFAOYSA-N

> <SMILES>
O=C(C1=NC=CC=C1O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H8N2O4

> <Major_Isotope_Mass>
196.048406736

> <ALogP>
-0.3824000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00289

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxypicolinic acid

> <Precursor_SMILES>
OC(=O)C1=C(O)C=CC=N1

> <Precursor_InChI>
InChI=1S/C6H5NO3/c8-4-2-1-3-7-5(4)6(9)10/h1-3,8H,(H,9,10)

> <Precursor_InChIKey>
BRARRAHGNDUELT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
139.0269

$$$$
BTM00290
  CDK     09212211122D

 31 31  0  0  1  0  0  0  0  0999 V2000
   -1.9785    8.8827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6820    9.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872   11.1372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6196    8.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248    7.3917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6717    6.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    6.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2228    7.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5245    6.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8209    7.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    6.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4190    7.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206    6.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0170    7.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3186    6.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6151    7.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9167    6.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9219    5.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2131    7.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9740    0.6365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635    2.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2572    2.8957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591    2.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6483    4.3781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665    5.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9517    4.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563    5.1235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9394    2.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2307    2.0970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6261    2.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116    0.6235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H34O11/c21-13(22)10-8-6-4-2-1-3-5-7-9-12(11-14(23)24)30-20-17(27)15(25)16(26)18(31-20)19(28)29/h12,15-18,20,25-27H,1-11H2,(H,21,22)(H,23,24)(H,28,29)/t12-,15?,16?,17?,18?,20?/m0/s1

> <InChIKey>
WSCDJICNXFIHOF-ZVWUXNAKSA-N

> <SMILES>
O=C(O)C[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)CCCCCCCCCCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H34O11

> <Major_Isotope_Mass>
450.210111908

> <ALogP>
-5.157399999999997

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00290

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxytetradecanedioic acid

> <Precursor_SMILES>
OC(CCCCCCCCCCC(O)=O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C14H26O5/c15-12(11-14(18)19)9-7-5-3-1-2-4-6-8-10-13(16)17/h12,15H,1-11H2,(H,16,17)(H,18,19)/t12-/m0/s1

> <Precursor_InChIKey>
CEDZIURHISELSQ-LBPRGKRZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
274.1780

$$$$
BTM00291
  CDK     09212211122D

 31 31  0  0  1  0  0  0  0  0999 V2000
   16.2220    5.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2168    6.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5133    7.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9152    7.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6188    6.6792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6239    5.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3172    7.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0207    6.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7191    7.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4226    6.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1210    7.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246    6.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5230    7.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2265    6.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9249    7.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285    6.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6732    7.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783    8.8798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696    6.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2712    7.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2817    8.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5812    9.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8716    8.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1686    9.6484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8798    7.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1813    6.6433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5616    6.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5625    5.1259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5810   11.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8799   11.8901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2818   11.8897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 20 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H34O11/c21-12(11-13(22)23)9-7-5-3-1-2-4-6-8-10-14(24)30-20-17(27)15(25)16(26)18(31-20)19(28)29/h12,15-18,20-21,25-27H,1-11H2,(H,22,23)(H,28,29)/t12-,15?,16?,17?,18?,20?/m0/s1

> <InChIKey>
DGTAGMAZTWGHKK-ZVWUXNAKSA-N

> <SMILES>
O=C(O)C[C@@H](O)CCCCCCCCCCC(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H34O11

> <Major_Isotope_Mass>
450.210111908

> <ALogP>
-5.314899999999997

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00291

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxytetradecanedioic acid

> <Precursor_SMILES>
OC(CCCCCCCCCCC(O)=O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C14H26O5/c15-12(11-14(18)19)9-7-5-3-1-2-4-6-8-10-13(16)17/h12,15H,1-11H2,(H,16,17)(H,18,19)/t12-/m0/s1

> <Precursor_InChIKey>
CEDZIURHISELSQ-LBPRGKRZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
274.1780

$$$$
BTM00292
  CDK     09212211122D

 31 31  0  0  1  0  0  0  0  0999 V2000
   -0.6783    8.8798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6732    7.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696    6.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285    6.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9249    7.3888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9197    8.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2265    6.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5230    7.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246    6.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1210    7.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4226    6.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7191    7.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0207    6.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3172    7.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6188    6.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9152    7.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2168    6.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2220    5.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5133    7.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2712    7.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2817    8.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5812    9.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8716    8.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1686    9.6484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8798    7.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1813    6.6433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5616    6.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5625    5.1259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5810   11.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8799   11.8901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2818   11.8897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 20  3  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H34O11/c21-12(9-7-5-3-1-2-4-6-8-10-13(22)23)11-14(24)30-20-17(27)15(25)16(26)18(31-20)19(28)29/h12,15-18,20-21,25-27H,1-11H2,(H,22,23)(H,28,29)/t12-,15?,16?,17?,18?,20?/m0/s1

> <InChIKey>
PRDRUIGHOYVDAS-ZVWUXNAKSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C[C@@H](O)CCCCCCCCCCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H34O11

> <Major_Isotope_Mass>
450.210111908

> <ALogP>
-5.314899999999997

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00292

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxytetradecanedioic acid

> <Precursor_SMILES>
OC(CCCCCCCCCCC(O)=O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C14H26O5/c15-12(11-14(18)19)9-7-5-3-1-2-4-6-8-10-13(16)17/h12,15H,1-11H2,(H,16,17)(H,18,19)/t12-/m0/s1

> <Precursor_InChIKey>
CEDZIURHISELSQ-LBPRGKRZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
274.1780

$$$$
BTM00293
  CDK     09212211122D

 23 22  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603   -4.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -4.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  2  0  0  0  0 
 21  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H26O8S/c15-13(16)10-8-6-4-2-1-3-5-7-9-12(11-14(17)18)22-23(19,20)21/h12H,1-11H2,(H,15,16)(H,17,18)(H,19,20,21)/t12-/m0/s1

> <InChIKey>
KEISZSATPZFBHI-LBPRGKRZSA-N

> <SMILES>
O=C(O)C[C@@H](OS(O)(=O)=O)CCCCCCCCCCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H26O8S

> <Major_Isotope_Mass>
354.134838792

> <ALogP>
-3.5614999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00293

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxytetradecanedioic acid

> <Precursor_SMILES>
OC(CCCCCCCCCCC(O)=O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C14H26O5/c15-12(11-14(18)19)9-7-5-3-1-2-4-6-8-10-13(16)17/h12,15H,1-11H2,(H,16,17)(H,18,19)/t12-/m0/s1

> <Precursor_InChIKey>
CEDZIURHISELSQ-LBPRGKRZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
274.1780

$$$$
BTM00294
  CDK     09212211122D

 23 22  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 17  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H29NO6/c18-13(11-15(20)21)9-7-5-3-1-2-4-6-8-10-14(19)17-12-16(22)23/h13,18H,1-12H2,(H,17,19)(H,20,21)(H,22,23)/t13-/m0/s1

> <InChIKey>
NKNPTKZSXRNDFN-ZDUSSCGKSA-N

> <SMILES>
O=C(O)C[C@@H](O)CCCCCCCCCCC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H29NO6

> <Major_Isotope_Mass>
331.199487648

> <ALogP>
-4.3492999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00294

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxytetradecanedioic acid

> <Precursor_SMILES>
OC(CCCCCCCCCCC(O)=O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C14H26O5/c15-12(11-14(18)19)9-7-5-3-1-2-4-6-8-10-13(16)17/h12,15H,1-11H2,(H,16,17)(H,18,19)/t12-/m0/s1

> <Precursor_InChIKey>
CEDZIURHISELSQ-LBPRGKRZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
274.1780

$$$$
BTM00295
  CDK     09212211122D

 23 22  0  0  1  0  0  0  0  0999 V2000
   18.1865    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5885    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H29NO6/c18-13(11-14(19)17-12-16(22)23)9-7-5-3-1-2-4-6-8-10-15(20)21/h13,18H,1-12H2,(H,17,19)(H,20,21)(H,22,23)/t13-/m0/s1

> <InChIKey>
IIRQMRHZVBRMNQ-ZDUSSCGKSA-N

> <SMILES>
O=C(C[C@@H](O)CCCCCCCCCCC(=O)O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H29NO6

> <Major_Isotope_Mass>
331.199487648

> <ALogP>
-4.3492999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00295

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxytetradecanedioic acid

> <Precursor_SMILES>
OC(CCCCCCCCCCC(O)=O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C14H26O5/c15-12(11-14(18)19)9-7-5-3-1-2-4-6-8-10-13(16)17/h12,15H,1-11H2,(H,16,17)(H,18,19)/t12-/m0/s1

> <Precursor_InChIKey>
CEDZIURHISELSQ-LBPRGKRZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
274.1780

$$$$
BTM00296
  CDK     09212211122D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -3.2531    4.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9569    5.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542    4.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6488    2.8990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6431    5.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9447    4.4082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6377    6.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6650    7.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9623    6.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5549    5.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9499    2.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6404    2.1400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6399    0.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9303   -0.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9262   -1.6058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2385    0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350   -0.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2403    2.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5398    2.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593   -0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595   -1.6106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9582    0.6396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  2  9  1  0  0  0  0 
  1 10  1  0  0  0  0 
 11  6  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H16O9/c1-20-5-3-2-4-6(7(5)14)21-13-10(17)8(15)9(16)11(22-13)12(18)19/h2-4,8-11,13-17H,1H3,(H,18,19)

> <InChIKey>
ZCXVNAUYGLECEF-UHFFFAOYSA-N

> <SMILES>
O(C1=C(O)C(OC2OC(C(O)C(O)C2O)C(O)=O)=CC=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H16O9

> <Major_Isotope_Mass>
316.079432092

> <ALogP>
-0.14120000000000008

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00296

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Methoxycatechol

> <Precursor_SMILES>
COC1=CC=CC(O)=C1O

> <Precursor_InChI>
InChI=1S/C7H8O3/c1-10-6-4-2-3-5(8)7(6)9/h2-4,8-9H,1H3

> <Precursor_InChIKey>
LPYUENQFPVNPHY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
140.0473

$$$$
BTM00297
  CDK     09212211122D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.2897    0.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3144    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6066   -0.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    0.2612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014   -1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915   -0.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032    4.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021    4.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3071    6.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    1.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2002    2.5240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9008    0.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  2  9  1  0  0  0  0 
  1 10  1  0  0  0  0 
 11  4  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H16O9/c1-20-6-4-2-3-5(14)10(6)21-13-9(17)7(15)8(16)11(22-13)12(18)19/h2-4,7-9,11,13-17H,1H3,(H,18,19)

> <InChIKey>
WIRBFTWUCRQZDH-UHFFFAOYSA-N

> <SMILES>
O(C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(O)=CC=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H16O9

> <Major_Isotope_Mass>
316.079432092

> <ALogP>
-0.14120000000000008

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00297

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Methoxycatechol

> <Precursor_SMILES>
COC1=CC=CC(O)=C1O

> <Precursor_InChI>
InChI=1S/C7H8O3/c1-10-6-4-2-3-5(8)7(6)9/h2-4,8-9H,1H3

> <Precursor_InChIKey>
LPYUENQFPVNPHY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
140.0473

$$$$
BTM00298
  CDK     09212211122D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -3.8978   -0.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    0.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989   -0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989   -2.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011    0.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011    1.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989    2.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    0.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.6706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992    0.0796    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635    1.2285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6352    1.2288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  2  9  1  0  0  0  0 
  1 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H8O6S/c1-12-5-3-2-4-6(7(5)8)13-14(9,10)11/h2-4,8H,1H3,(H,9,10,11)

> <InChIKey>
NTXOJWKIHIOUQN-UHFFFAOYSA-N

> <SMILES>
O(C1=C(O)C(OS(O)(=O)=O)=CC=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H8O6S

> <Major_Isotope_Mass>
220.00415897599999

> <ALogP>
1.2681999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00298

> <Reaction>
3-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0196

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Methoxycatechol

> <Precursor_SMILES>
COC1=CC=CC(O)=C1O

> <Precursor_InChI>
InChI=1S/C7H8O3/c1-10-6-4-2-3-5(8)7(6)9/h2-4,8-9H,1H3

> <Precursor_InChIKey>
LPYUENQFPVNPHY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
140.0473

$$$$
BTM00299
  CDK     09212211122D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.5989    0.8302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    0.8302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    0.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    4.5800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    3.0800    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7762    3.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121    1.6705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  2  9  1  0  0  0  0 
  1 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12  4  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H8O6S/c1-12-6-4-2-3-5(8)7(6)13-14(9,10)11/h2-4,8H,1H3,(H,9,10,11)

> <InChIKey>
DIWVSUYQBQOOTK-UHFFFAOYSA-N

> <SMILES>
O(C1=C(OS(O)(=O)=O)C(O)=CC=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H8O6S

> <Major_Isotope_Mass>
220.00415897599999

> <ALogP>
1.2681999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00299

> <Reaction>
3-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0196

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Methoxycatechol

> <Precursor_SMILES>
COC1=CC=CC(O)=C1O

> <Precursor_InChI>
InChI=1S/C7H8O3/c1-10-6-4-2-3-5(8)7(6)9/h2-4,8-9H,1H3

> <Precursor_InChIKey>
LPYUENQFPVNPHY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
140.0473

$$$$
BTM00300
  CDK     09212211122D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -2.5989   -0.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -0.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    0.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  2  9  1  0  0  0  0 
  1 10  1  0  0  0  0 
  6 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3

> <InChIKey>
KLIDCXVFHGNTTM-UHFFFAOYSA-N

> <SMILES>
O(C1=C(O)C(OC)=CC=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H10O3

> <Major_Isotope_Mass>
154.06299417999998

> <ALogP>
1.9119999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00300

> <Reaction>
Catechol O-methylation

> <Reaction_ID>
BTMR0211

> <Enzyme(s)>
EC 2.1.1.6

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Methoxycatechol

> <Precursor_SMILES>
COC1=CC=CC(O)=C1O

> <Precursor_InChI>
InChI=1S/C7H8O3/c1-10-6-4-2-3-5(8)7(6)9/h2-4,8-9H,1H3

> <Precursor_InChIKey>
LPYUENQFPVNPHY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
140.0473

$$$$
BTM00301
  CDK     09212211122D

 27 28  0  0  1  0  0  0  0  0999 V2000
   -5.1899    1.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1951    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4967    4.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8986    4.0167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9038    5.5167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970    3.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006    4.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062    5.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098    6.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147    7.7810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3162    8.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923    5.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888    6.2891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980    4.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015    3.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8904    5.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9009    4.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2004    3.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4907    4.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7877    3.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4989    5.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8004    6.2712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1807    6.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1816    7.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2001    1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4990    1.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    1.0248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  9 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  7 15  1  0  0  0  0 
 16 13  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H21NO10/c1-25-9-5-6(4-7(17)14(21)22)2-3-8(9)26-16-12(20)10(18)11(19)13(27-16)15(23)24/h2-3,5,7,10-13,16,18-20H,4,17H2,1H3,(H,21,22)(H,23,24)/t7-,10?,11?,12?,13?,16?/m0/s1

> <InChIKey>
VHVGMWZZADCFSJ-INGNVMCOSA-N

> <SMILES>
O=C(O)[C@@H](N)CC1=CC(OC)=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H21NO10

> <Major_Isotope_Mass>
387.11654587199996

> <ALogP>
-1.2413999999999994

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00301

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Methoxytyrosine

> <Precursor_SMILES>
COC1=CC(CC(N)C(O)=O)=CC=C1O

> <Precursor_InChI>
InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/t7-/m0/s1

> <Precursor_InChIKey>
PFDUUKDQEHURQC-ZETCQYMHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
211.0844

$$$$
BTM00302
  CDK     09212211122D

 19 19  0  0  1  0  0  0  0  0999 V2000
   -5.1168    3.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1168    1.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4159    1.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8178    1.0303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8178   -0.4697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5188    1.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197    1.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    1.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6780    1.7810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9769    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783   -0.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774   -1.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788   -1.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2202   -0.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2755   -1.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764   -0.4697    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9406    0.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0122    0.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  9 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  7 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  2  0  0  0  0 
 17 13  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H13NO7S/c1-17-9-5-6(4-7(11)10(12)13)2-3-8(9)18-19(14,15)16/h2-3,5,7H,4,11H2,1H3,(H,12,13)(H,14,15,16)/t7-/m0/s1

> <InChIKey>
OOMSDJKDKVRCSI-ZETCQYMHSA-N

> <SMILES>
O=C(O)[C@@H](N)CC1=CC(OC)=C(OS(O)(=O)=O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H13NO7S

> <Major_Isotope_Mass>
291.041272756

> <ALogP>
0.16799999999999976

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00302

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Methoxytyrosine

> <Precursor_SMILES>
COC1=CC(CC(N)C(O)=O)=CC=C1O

> <Precursor_InChI>
InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/t7-/m0/s1

> <Precursor_InChIKey>
PFDUUKDQEHURQC-ZETCQYMHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
211.0844

$$$$
BTM00303
  CDK     09212211122D

 19 19  0  0  1  0  0  0  0  0999 V2000
   -3.2127    5.9821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2127    4.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9137    3.7321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9137    2.2321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146    4.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6844    3.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839    4.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2830    3.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5821    4.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8810    3.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2825    2.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5815    1.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9830    1.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6839    2.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4089    4.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1098    3.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1098    2.2321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8108    4.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5118    3.7321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  8 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  6 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H16N2O5/c1-19-10-5-7(2-3-9(10)15)4-8(13)12(18)14-6-11(16)17/h2-3,5,8,15H,4,6,13H2,1H3,(H,14,18)(H,16,17)/t8-/m0/s1

> <InChIKey>
WWOQVHJVRUCEIZ-QMMMGPOBSA-N

> <SMILES>
O=C([C@@H](N)CC1=CC(OC)=C(O)C=C1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H16N2O5

> <Major_Isotope_Mass>
268.105921612

> <ALogP>
-0.27580000000000005

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00303

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Methoxytyrosine

> <Precursor_SMILES>
COC1=CC(CC(N)C(O)=O)=CC=C1O

> <Precursor_InChI>
InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/t7-/m0/s1

> <Precursor_InChIKey>
PFDUUKDQEHURQC-ZETCQYMHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
211.0844

$$$$
BTM00304
  CDK     09212211122D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -2.1200    0.7600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8300    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800    0.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    1.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7800   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8300   -1.5100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1200   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350   -3.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1365    3.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4339    2.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7365    3.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7417    5.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0432    5.9824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4443    5.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4495    7.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417    5.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8454    6.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0328    2.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3345    3.7273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0273    1.4820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  1 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
  3 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H15N5O6/c1-17-3-15-9(4-10(17)14-2-13-4)16-11-7(20)5(18)6(19)8(23-11)12(21)22/h2-3,5-8,11,16,18-20H,1H3,(H,21,22)

> <InChIKey>
ODPDJVBMCBPKDB-UHFFFAOYSA-N

> <SMILES>
N=1C(NC2OC(C(O)C(O)C2O)C(O)=O)=C3N=CN=C3N(C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H15N5O6

> <Major_Isotope_Mass>
325.1022332

> <ALogP>
-1.873299999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00304

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Methyladenine

> <Precursor_SMILES>
CN1C=NC(N)=C2N=CN=C12

> <Precursor_InChI>
InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3

> <Precursor_InChIKey>
FSASIHFSFGAIJM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
149.0701

$$$$
BTM00305
  CDK     09212211122D

 23 23  0  0  1  0  0  0  0  0999 V2000
   -3.9081   -0.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    1.0245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0188    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    3.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741    3.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    5.5334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838    5.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    7.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4848    8.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838    8.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8887   10.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    7.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    8.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4827    5.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7819    6.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4825    4.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  5  4  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
  5 11  1  1  0  0  0 
 12 10  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H20O10/c1-5(4-6(14)15)2-3-7(16)22-13-10(19)8(17)9(18)11(23-13)12(20)21/h5,8-11,13,17-19H,2-4H2,1H3,(H,14,15)(H,20,21)/t5-,8?,9?,10?,11?,13?/m0/s1

> <InChIKey>
FTNVGCIJXLMTLA-UFBIMTGDSA-N

> <SMILES>
O=C(O)C[C@H](CCC(=O)OC1OC(C(O)C(O)C1O)C(O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H20O10

> <Major_Isotope_Mass>
336.10564683999996

> <ALogP>
-1.823199999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00305

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Methylhexanedioic acid

> <Precursor_SMILES>
CC(CCC(O)=O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1

> <Precursor_InChIKey>
SYEOWUNSTUDKGM-YFKPBYRVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
160.0735

$$$$
BTM00306
  CDK     09212211122D

 23 23  0  0  1  0  0  0  0  0999 V2000
    2.5741    3.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    5.5334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    3.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    1.7789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3152    1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -0.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829    1.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838    5.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    7.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4848    8.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838    8.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8887   10.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    7.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    8.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4827    5.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7819    6.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4825    4.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  5  4  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
  5 11  1  1  0  0  0 
 12  3  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H20O10/c1-5(2-3-6(14)15)4-7(16)22-13-10(19)8(17)9(18)11(23-13)12(20)21/h5,8-11,13,17-19H,2-4H2,1H3,(H,14,15)(H,20,21)/t5-,8?,9?,10?,11?,13?/m0/s1

> <InChIKey>
PNEUUNJEXRUGEO-UFBIMTGDSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C[C@H](CCC(=O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H20O10

> <Major_Isotope_Mass>
336.10564683999996

> <ALogP>
-1.823199999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00306

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Methylhexanedioic acid

> <Precursor_SMILES>
CC(CCC(O)=O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1

> <Precursor_InChIKey>
SYEOWUNSTUDKGM-YFKPBYRVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
160.0735

$$$$
BTM00307
  CDK     09212211122D

 15 14  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  5  4  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  5 10  1  6  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H15NO5/c1-6(4-8(12)13)2-3-7(11)10-5-9(14)15/h6H,2-5H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t6-/m0/s1

> <InChIKey>
FWHRLELJBIXRSX-LURJTMIESA-N

> <SMILES>
O=C(O)C[C@H](CCC(=O)NCC(O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H15NO5

> <Major_Isotope_Mass>
217.09502257999998

> <ALogP>
-0.8576000000000006

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00307

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Methylhexanedioic acid

> <Precursor_SMILES>
CC(CCC(O)=O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1

> <Precursor_InChIKey>
SYEOWUNSTUDKGM-YFKPBYRVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
160.0735

$$$$
BTM00308
  CDK     09212211122D

 15 14  0  0  1  0  0  0  0  0999 V2000
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  4 10  1  6  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H15NO5/c1-6(2-3-8(12)13)4-7(11)10-5-9(14)15/h6H,2-5H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t6-/m0/s1

> <InChIKey>
IWLIVBIMPUAYLZ-LURJTMIESA-N

> <SMILES>
O=C(C[C@H](CCC(=O)O)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H15NO5

> <Major_Isotope_Mass>
217.09502257999998

> <ALogP>
-0.8576000000000006

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00308

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Methylhexanedioic acid

> <Precursor_SMILES>
CC(CCC(O)=O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1

> <Precursor_InChIKey>
SYEOWUNSTUDKGM-YFKPBYRVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
160.0735

$$$$
BTM00309
  CDK     09212211122D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.1104    5.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    5.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373    4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6373    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3896    5.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6419    6.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419    6.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3851    2.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8851    2.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6330    1.5974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649    4.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1149    2.8931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649    1.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3549    1.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1014    0.2920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1149    2.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6149    2.8881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3549    4.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057    5.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147    0.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8645   -1.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853    0.2944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11  1  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H19NO7/c15-5-4-7-2-1-3-8(6-7)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h1-3,6,9-12,14,16-18H,4-5,15H2,(H,19,20)

> <InChIKey>
KFVREOGDIBICQW-UHFFFAOYSA-N

> <SMILES>
O(C1=CC(=CC=C1)CCN)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H19NO7

> <Major_Isotope_Mass>
313.116151948

> <ALogP>
-0.750699999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00309

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Tyramine

> <Precursor_SMILES>
NCCC1=CC(O)=CC=C1

> <Precursor_InChI>
InChI=1S/C8H11NO/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6,10H,4-5,9H2

> <Precursor_InChIKey>
GHFGJTVYMNRGBY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
137.0840

$$$$
BTM00309
  CDK     09212211122D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.1104    5.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    5.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373    4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6373    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3896    5.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6419    6.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419    6.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3851    2.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8851    2.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6330    1.5974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649    4.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1149    2.8931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649    1.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3549    1.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1014    0.2920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1149    2.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6149    2.8881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3549    4.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057    5.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147    0.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8645   -1.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853    0.2944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11  1  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H19NO7/c15-5-4-7-2-1-3-8(6-7)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h1-3,6,9-12,14,16-18H,4-5,15H2,(H,19,20)

> <InChIKey>
KFVREOGDIBICQW-UHFFFAOYSA-N

> <SMILES>
O(C1=CC(=CC=C1)CCN)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H19NO7

> <Major_Isotope_Mass>
313.116151948

> <ALogP>
-0.750699999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00309

> <Reaction>
3-OH-Glucuronidation of a phenolic compound

> <Reaction_ID>
BTMR1231

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Tyramine

> <Precursor_SMILES>
NCCC1=CC(O)=CC=C1

> <Precursor_InChI>
InChI=1S/C8H11NO/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6,10H,4-5,9H2

> <Precursor_InChIKey>
GHFGJTVYMNRGBY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
137.0840

$$$$
BTM00310
  CDK     09212211122D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4588   -0.0810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1585    0.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1410   -0.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4401    0.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396    2.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1451    2.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1540    2.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7392   -0.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0381    0.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3373   -0.0834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0569   -0.0767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7566    0.6711    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7188    1.8218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7905    1.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H11NO4S/c9-5-4-7-2-1-3-8(6-7)13-14(10,11)12/h1-3,6H,4-5,9H2,(H,10,11,12)

> <InChIKey>
VWUXKIFPPPVAAK-UHFFFAOYSA-N

> <SMILES>
O(C1=CC(=CC=C1)CCN)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H11NO4S

> <Major_Isotope_Mass>
217.04087883199998

> <ALogP>
0.6586999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00310

> <Reaction>
3-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0196

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Tyramine

> <Precursor_SMILES>
NCCC1=CC(O)=CC=C1

> <Precursor_InChI>
InChI=1S/C8H11NO/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6,10H,4-5,9H2

> <Precursor_InChIKey>
GHFGJTVYMNRGBY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
137.0840

$$$$
BTM00311
  CDK     09212211122D

 30 31  0  0  0  0  0  0  0  0999 V2000
   10.4267    3.3692    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4663    2.2169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3947    2.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1252    4.1149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8286    3.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8333    1.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1350    1.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4314    1.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5364    1.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2348    1.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2301    3.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5270    4.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9285    4.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320    3.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3304    4.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3252    5.5873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340    3.3329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7233    4.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2676    4.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2781    5.5965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776    6.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8680    5.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1650    6.3559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8762    4.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1777    3.3508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5580    3.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589    1.8334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5774    7.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8763    8.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782    8.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  5 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
  1 18  1  0  0  0  0 
 19 17  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H20O13S/c1-26-8-4-2-7(6-9(8)29-30(23,24)25)3-5-10(17)27-16-13(20)11(18)12(19)14(28-16)15(21)22/h2,4,6,11-14,16,18-20H,3,5H2,1H3,(H,21,22)(H,23,24,25)

> <InChIKey>
QZSQJPYWTYISLQ-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(OC1=C(OC)C=CC(=C1)CCC(=O)OC2OC(C(O)C(O)C2O)C(O)=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H20O13S

> <Major_Isotope_Mass>
452.0624617

> <ALogP>
-0.6924000000000017

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00311

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
BTM00249

> <Precursor_SMILES>
O=C(O)CCC1=CC(OS(O)(=O)=O)=C(OC)C=C1

> <Precursor_InChI>
InChI=1S/C10H12O7S/c1-16-8-4-2-7(3-5-10(11)12)6-9(8)17-18(13,14)15/h2,4,6H,3,5H2,1H3,(H,11,12)(H,13,14,15)

> <Precursor_InChIKey>
QZIYZVFIROFZCV-UHFFFAOYSA-N

> <Precursor_ALogP>
1.1097999999999995

> <Precursor_Major_Isotope_Mass>
276.030373724

$$$$
BTM00312
  CDK     09212211122D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -5.4864    1.6697    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9736    0.2601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0091    1.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4861    3.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1870    3.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1865    5.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4855    6.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4855    7.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8870    6.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879    5.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884    3.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879    3.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894    3.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0097    3.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3087    3.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3087    1.6704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7855    0.9199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5049    3.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2058    3.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2058    5.4204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9068    3.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    3.9204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  5 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  1 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 15  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H15NO8S/c1-20-9-4-2-8(6-10(9)21-22(17,18)19)3-5-11(14)13-7-12(15)16/h2,4,6H,3,5,7H2,1H3,(H,13,14)(H,15,16)(H,17,18,19)

> <InChIKey>
UJSUHZKNEBQWIE-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(OC1=C(OC)C=CC(=C1)CCC(=O)NCC(O)=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H15NO8S

> <Major_Isotope_Mass>
333.05183744

> <ALogP>
0.27319999999999983

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00312

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
BTM00249

> <Precursor_SMILES>
O=C(O)CCC1=CC(OS(O)(=O)=O)=C(OC)C=C1

> <Precursor_InChI>
InChI=1S/C10H12O7S/c1-16-8-4-2-7(3-5-10(11)12)6-9(8)17-18(13,14)15/h2,4,6H,3,5H2,1H3,(H,11,12)(H,13,14,15)

> <Precursor_InChIKey>
QZIYZVFIROFZCV-UHFFFAOYSA-N

> <Precursor_ALogP>
1.1097999999999995

> <Precursor_Major_Isotope_Mass>
276.030373724

$$$$
BTM00313
  CDK     09212211122D

 29 30  0  0  1  0  0  0  0  0999 V2000
   -4.3812    6.9360    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7890    6.4181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1157    5.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8813    6.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1268    5.6447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6268    5.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1187    6.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6187    6.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    8.2592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6102    9.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732    5.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8732    5.6655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6277    4.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1277    4.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8723    4.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3723    4.3379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1357    8.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6277    4.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8777    3.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6277    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1177    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8641    0.4479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8777    3.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3777    3.0440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1177    4.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8684    5.6676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8775    0.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273   -0.8491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775    0.4503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  5  4  1  6  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  8 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  6 14  1  0  0  0  0 
  5 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  1 17  1  0  0  0  0 
 18 12  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H20O13S/c1-25-8-4-6(9(5-16)28-29(22,23)24)2-3-7(8)26-15-12(19)10(17)11(18)13(27-15)14(20)21/h2-4,9-13,15-19H,5H2,1H3,(H,20,21)(H,22,23,24)/t9-,10?,11?,12?,13?,15?/m0/s1

> <InChIKey>
XISWQWCRRRKQMM-HQODWTRASA-N

> <SMILES>
S(=O)(=O)(O[C@H](C1=CC(OC)=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1)CO)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H20O13S

> <Major_Isotope_Mass>
440.0624617

> <ALogP>
-1.1652000000000007

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00313

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
BTM00039

> <Precursor_SMILES>
O(C1=C(O)C=CC(=C1)[C@@H](OS(O)(=O)=O)CO)C

> <Precursor_InChI>
InChI=1S/C9H12O7S/c1-15-8-4-6(2-3-7(8)11)9(5-10)16-17(12,13)14/h2-4,9-11H,5H2,1H3,(H,12,13,14)/t9-/m0/s1

> <Precursor_InChIKey>
SBKADJXSGGTEPN-VIFPVBQESA-N

> <Precursor_ALogP>
0.6369999999999989

> <Precursor_Major_Isotope_Mass>
264.030373724

$$$$
BTM00314
  CDK     09212211122D

 21 21  0  0  1  0  0  0  0  0999 V2000
   -4.9201    2.0992    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9560    3.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8843    3.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6211    1.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221    2.0992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0230    1.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2765    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5755    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8747    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1736    1.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5751   -0.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8741   -0.9008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2755   -0.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0235   -0.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221    3.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6211    4.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2192    1.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -3.1508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8741   -2.4008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969   -2.1404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611   -3.8104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  5  4  1  1  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  8 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  6 14  1  0  0  0  0 
  5 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  1 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  2  0  0  0  0 
 19 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H12O10S2/c1-17-8-4-6(9(5-10)19-21(14,15)16)2-3-7(8)18-20(11,12)13/h2-4,9-10H,5H2,1H3,(H,11,12,13)(H,14,15,16)/t9-/m0/s1

> <InChIKey>
ZJXDOPNDRDMHRE-VIFPVBQESA-N

> <SMILES>
S(=O)(=O)(O[C@H](C1=CC(OC)=C(OS(O)(=O)=O)C=C1)CO)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H12O10S2

> <Major_Isotope_Mass>
343.987188584

> <ALogP>
0.24419999999999875

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00314

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
BTM00039

> <Precursor_SMILES>
O(C1=C(O)C=CC(=C1)[C@@H](OS(O)(=O)=O)CO)C

> <Precursor_InChI>
InChI=1S/C9H12O7S/c1-15-8-4-6(2-3-7(8)11)9(5-10)16-17(12,13)14/h2-4,9-11H,5H2,1H3,(H,12,13,14)/t9-/m0/s1

> <Precursor_InChIKey>
SBKADJXSGGTEPN-VIFPVBQESA-N

> <Precursor_ALogP>
0.6369999999999989

> <Precursor_Major_Isotope_Mass>
264.030373724

$$$$
BTM00315
  CDK     09212211122D

 21 21  0  0  1  0  0  0  0  0999 V2000
   -2.6077    5.6842    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0850    5.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1208    4.2747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3087    4.9342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3087    3.4342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0097    2.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2899    3.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    2.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8881    3.4349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1870    2.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5884    1.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8875    0.4342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889    0.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0101    1.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6077    2.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9068    3.4342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6077    7.1842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5049    3.4342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2058    2.6842    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1700    1.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2416    1.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  5  4  1  6  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  8 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  6 14  1  0  0  0  0 
  5 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  1 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  2  0  0  0  0 
 19 16  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H12O10S2/c1-17-8-4-6(2-3-7(8)10)9(19-21(14,15)16)5-18-20(11,12)13/h2-4,9-10H,5H2,1H3,(H,11,12,13)(H,14,15,16)/t9-/m0/s1

> <InChIKey>
AFWRZHQJBSUXJE-VIFPVBQESA-N

> <SMILES>
S(=O)(=O)(O[C@H](C1=CC(OC)=C(O)C=C1)COS(O)(=O)=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H12O10S2

> <Major_Isotope_Mass>
343.98718858399997

> <ALogP>
0.5881999999999988

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00315

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
BTM00039

> <Precursor_SMILES>
O(C1=C(O)C=CC(=C1)[C@@H](OS(O)(=O)=O)CO)C

> <Precursor_InChI>
InChI=1S/C9H12O7S/c1-15-8-4-6(2-3-7(8)11)9(5-10)16-17(12,13)14/h2-4,9-11H,5H2,1H3,(H,12,13,14)/t9-/m0/s1

> <Precursor_InChIKey>
SBKADJXSGGTEPN-VIFPVBQESA-N

> <Precursor_ALogP>
0.6369999999999989

> <Precursor_Major_Isotope_Mass>
264.030373724

$$$$
BTM00316
  CDK     09212211122D

 43 47  0  0  1  0  0  0  0  0999 V2000
   -1.2855   -3.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500   -1.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100    0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.8400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500   -1.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6800    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6800    1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800    1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6800    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2200   -1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2885   -4.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8240   -5.5479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3566   -5.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8270   -6.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3625   -8.0896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655   -9.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9010  -10.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039  -11.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4395  -13.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741  -13.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676  -12.3613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4989  -12.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5281  -14.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5881  -15.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349  -17.4070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9843  -15.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4619  -14.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1466  -18.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6304  -18.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6468  -19.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2015  -20.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2200  -21.8206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7338  -21.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2902  -22.4891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7013  -19.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2377  -20.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1106  -18.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1263  -20.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5587  -17.5383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  3  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  6 11  1  0  0  0  0 
  4 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  2 14  1  0  0  0  0 
  1 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 24 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 23 31  1  0  0  0  0 
 32 29  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  1  0  0  0  0 
 32 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 34 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 41 43  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C30H34N2O11/c1-39-23-13-17(42-30-27(36)25(34)26(35)28(43-30)29(37)38)9-10-21(23)40-12-11-31-14-16(33)15-41-22-8-4-7-20-24(22)18-5-2-3-6-19(18)32-20/h2-10,13,16,25-28,30-36H,11-12,14-15H2,1H3,(H,37,38)/t16-,25?,26?,27?,28?,30?/m0/s1

> <InChIKey>
YTURGNFIWFAEAV-KWQYFSCMSA-N

> <SMILES>
O(C1=C2C(NC3=C2C=CC=C3)=CC=C1)C[C@@H](O)CNCCOC4=C(OC)C=C(OC5OC(C(O)C(O)C5O)C(O)=O)C=C4

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C30H34N2O11

> <Major_Isotope_Mass>
598.216259908

> <ALogP>
2.4547999999999996

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00316

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4'-Hydroxyphenyl Carvedilol

> <Precursor_SMILES>
COC1=C(OCCNCC(O)COC2=CC=CC3=C2C2=CC=CC=C2N3)C=CC(O)=C1

> <Precursor_InChI>
InChI=1S/C24H26N2O5/c1-29-23-13-16(27)9-10-21(23)30-12-11-25-14-17(28)15-31-22-8-4-7-20-24(22)18-5-2-3-6-19(18)26-20/h2-10,13,17,25-28H,11-12,14-15H2,1H3/t17-/m0/s1

> <Precursor_InChIKey>
ZCJHEORDHXCJNB-KRWDZBQOSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
422.1841

$$$$
BTM00317
  CDK     09212211122D

 35 38  0  0  1  0  0  0  0  0999 V2000
   -1.2855   -3.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500   -1.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100    0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.8400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500   -1.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6800    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6800    1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800    1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6800    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2200   -1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2885   -4.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8240   -5.5479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3566   -5.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8270   -6.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3625   -8.0896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655   -9.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9010  -10.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039  -11.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4395  -13.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741  -13.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676  -12.3613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4989  -12.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5281  -14.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5881  -15.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349  -17.4070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9843  -15.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4619  -14.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8951   -8.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1079   -7.2851    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0322   -8.4665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4318   -6.5800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  3  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  6 11  1  0  0  0  0 
  4 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  2 14  1  0  0  0  0 
  1 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 24 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 23 31  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  2  0  0  0  0 
 33 35  2  0  0  0  0 
 33 17  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H26N2O8S/c1-31-23-13-16(27)9-10-21(23)32-12-11-25-14-17(34-35(28,29)30)15-33-22-8-4-7-20-24(22)18-5-2-3-6-19(18)26-20/h2-10,13,17,25-27H,11-12,14-15H2,1H3,(H,28,29,30)/t17-/m0/s1

> <InChIKey>
LDBMZUQOUNPFFC-KRWDZBQOSA-N

> <SMILES>
O(C1=C2C(NC3=C2C=CC=C3)=CC=C1)C[C@@H](OS(O)(=O)=O)CNCCOC4=C(OC)C=C(O)C=C4

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H26N2O8S

> <Major_Isotope_Mass>
502.140986792

> <ALogP>
4.208199999999998

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00317

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
4'-Hydroxyphenyl Carvedilol

> <Precursor_SMILES>
COC1=C(OCCNCC(O)COC2=CC=CC3=C2C2=CC=CC=C2N3)C=CC(O)=C1

> <Precursor_InChI>
InChI=1S/C24H26N2O5/c1-29-23-13-16(27)9-10-21(23)30-12-11-25-14-17(28)15-31-22-8-4-7-20-24(22)18-5-2-3-6-19(18)26-20/h2-10,13,17,25-28H,11-12,14-15H2,1H3/t17-/m0/s1

> <Precursor_InChIKey>
ZCJHEORDHXCJNB-KRWDZBQOSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
422.1841

$$$$
BTM00318
  CDK     09212211122D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.9301    0.0838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9251    1.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230    2.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3266    1.5756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174    3.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138    4.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2159    3.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2216    2.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124    4.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8140    3.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1104    4.6025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2316   -0.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9750    2.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9855    3.8393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2850    4.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5754    3.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8724    4.5987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5836    2.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8851    1.5936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2654    1.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2663    0.0762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2848    6.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5837    6.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9856    6.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  1 12  1  0  0  0  0 
 13  4  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H21NO8/c1-22-9-6-7(4-5-16)2-3-8(9)23-15-12(19)10(17)11(18)13(24-15)14(20)21/h2-3,6,10-13,15,17-19H,4-5,16H2,1H3,(H,20,21)

> <InChIKey>
UFUSBLIXYRLWFD-UHFFFAOYSA-N

> <SMILES>
O(C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=CC(=C1)CCN)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H21NO8

> <Major_Isotope_Mass>
343.126716632

> <ALogP>
-0.6397000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00318

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-(2-Aminoethyl)-2-methoxyphenol

> <Precursor_SMILES>
COC1=CC(CCN)=CC=C1O

> <Precursor_InChI>
InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3

> <Precursor_InChIKey>
DIVQKHQLANKJQO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
167.0946

$$$$
BTM00319
  CDK     09212211122D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -3.0217   -1.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7225   -0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7220    0.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0211    1.5932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4225    1.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8765    0.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8760   -0.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4235   -1.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1751   -1.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4741   -0.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7732   -1.4068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3206   -0.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3201    3.8432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0211    3.0932    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5439    2.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5080    4.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  1 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  4  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H13NO5S/c1-14-9-6-7(4-5-10)2-3-8(9)15-16(11,12)13/h2-3,6H,4-5,10H2,1H3,(H,11,12,13)

> <InChIKey>
ORZHQEJEAKXCJA-UHFFFAOYSA-N

> <SMILES>
O(C1=C(OS(O)(=O)=O)C=CC(=C1)CCN)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H13NO5S

> <Major_Isotope_Mass>
247.051443516

> <ALogP>
0.7697000000000009

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00319

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
4-(2-Aminoethyl)-2-methoxyphenol

> <Precursor_SMILES>
COC1=CC(CCN)=CC=C1O

> <Precursor_InChI>
InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3

> <Precursor_InChIKey>
DIVQKHQLANKJQO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
167.0946

$$$$
BTM00320
  CDK     09212211122D

 27 28  0  0  1  0  0  0  0  0999 V2000
    9.4092    2.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1128    1.5976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8112    2.3432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5147    1.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    2.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    1.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150    2.3252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3186    1.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099    3.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084    4.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039    6.0718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009    6.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024    6.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9069    4.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8060    3.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5917    6.8355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2928    6.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936    6.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2930    4.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9935    3.8344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830    2.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2734    1.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2743    0.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5916    2.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8931    1.5887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5834    3.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8804    4.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  9 14  1  0  0  0  0 
  3 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21  8  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H23N3O8/c1-19(18-25)7-3-5-10(9-4-2-6-17-8-9)26-16-13(22)11(20)12(21)14(27-16)15(23)24/h2,4,6,8,10-14,16,20-22H,3,5,7H2,1H3,(H,23,24)/t10-,11?,12?,13?,14?,16?/m0/s1

> <InChIKey>
KNPUXTWHFSLCDT-BSTQEOMGSA-N

> <SMILES>
O=NN(CCC[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)C2=CN=CC=C2)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H23N3O8

> <Major_Isotope_Mass>
385.14851469600006

> <ALogP>
-2.2077

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00320

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol

> <Precursor_SMILES>
CN(CCCC(O)C1=CC=CN=C1)N=O

> <Precursor_InChI>
InChI=1S/C10H15N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8,10,14H,3,5,7H2,1H3/t10-/m0/s1

> <Precursor_InChIKey>
OGRXKBUCZFFSTL-JTQLQIEISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
209.1164

$$$$
BTM00321
  CDK     09212211122D

 27 28  0  0  1  0  0  0  0  0999 V2000
   10.7152    0.5899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4139    1.3359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1171    0.5820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8158    1.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5191    0.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177    1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210    0.5661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9256   -0.9339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6197    1.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206    0.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789    1.3129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9794    2.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3197    3.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105    2.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1217   -0.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779    0.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782   -0.9379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776   -1.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8767   -0.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1758   -1.6891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8765    0.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1756    1.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5771    1.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776    2.8127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5771   -3.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8759   -3.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2778   -3.9385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  9 14  1  0  0  0  0 
  3 15  1  0  0  0  0 
 11 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  2  0  0  0  0 
M  CHG  1  11   1
M  END
> <InChI>
InChI=1S/C16H23N3O8/c1-18(17-26)6-3-5-10(20)9-4-2-7-19(8-9)15-13(23)11(21)12(22)14(27-15)16(24)25/h2,4,7-8,10-15,20-23H,3,5-6H2,1H3/p+1/t10-,11?,12?,13?,14?,15?/m0/s1

> <InChIKey>
VSVYJUYJFLYYSI-GFSREQAASA-O

> <SMILES>
O=NN(CCC[C@H](O)C1=C[N+](=CC=C1)C2OC(C(O)C(O)C2O)C(O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H24N3O8

> <Major_Isotope_Mass>
386.15633972800003

> <ALogP>
-4.3505

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00321

> <Reaction>
N-Glucuronidation of 3-substituted pyridine

> <Reaction_ID>
BTMR0173

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol

> <Precursor_SMILES>
CN(CCCC(O)C1=CC=CN=C1)N=O

> <Precursor_InChI>
InChI=1S/C10H15N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8,10,14H,3,5,7H2,1H3/t10-/m0/s1

> <Precursor_InChIKey>
OGRXKBUCZFFSTL-JTQLQIEISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
209.1164

$$$$
BTM00322
  CDK     09212211122D

 19 19  0  0  1  0  0  0  0  0999 V2000
   -1.6700    2.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711    2.7888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281    2.0390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2270    2.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5262    2.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251    2.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1242    2.0398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1245    0.5398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    2.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    4.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7231    5.0400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0231    4.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0231    2.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7231    2.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9283    0.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4239   -1.7100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4236   -0.2100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9009   -0.4702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9364    1.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  9 14  1  0  0  0  0 
  3 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  2  0  0  0  0 
 17  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H15N3O5S/c1-13(12-14)7-3-5-10(18-19(15,16)17)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3,(H,15,16,17)/t10-/m0/s1

> <InChIKey>
XKTFBWJXGAVQFM-JTQLQIEISA-N

> <SMILES>
O=NN(CCC[C@H](OS(O)(=O)=O)C1=CN=CC=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H15N3O5S

> <Major_Isotope_Mass>
289.07324158

> <ALogP>
-0.6118000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00322

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol

> <Precursor_SMILES>
CN(CCCC(O)C1=CC=CN=C1)N=O

> <Precursor_InChI>
InChI=1S/C10H15N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8,10,14H,3,5,7H2,1H3/t10-/m0/s1

> <Precursor_InChIKey>
OGRXKBUCZFFSTL-JTQLQIEISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
209.1164

$$$$
BTM00323
  CDK     09212211122D

 24 25  0  0  1  0  0  0  0  0999 V2000
    3.8205    0.9893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189    1.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    3.2348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224    0.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261    1.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337    1.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6065   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -0.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0615   -1.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461   -0.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101    3.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1301    3.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4301    3.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4301    5.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7312    6.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1301    6.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1351    7.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101    5.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5116    6.2301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7291    3.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0282    3.9889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7288    1.7391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
  7 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  4 12  1  0  0  0  0 
 13  3  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H22O8/c1-7(2)8-3-5-9(6-4-8)15(22)24-16-12(19)10(17)11(18)13(23-16)14(20)21/h5,8,10-13,16-19H,1,3-4,6H2,2H3,(H,20,21)/t8-,10?,11?,12?,13?,16?/m1/s1

> <InChIKey>
FHTHLGGWYHOQOW-GREGSJLASA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C2=CC[C@@H](C(=C)C)CC2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H22O8

> <Major_Isotope_Mass>
342.131467664

> <ALogP>
-0.5416000000000011

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00323

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-(Prop-1-en-2-yl)cyclohex-1-ene-1-carboxylic acid

> <Precursor_SMILES>
CC(=C)C1CCC(=CC1)C(O)=O

> <Precursor_InChI>
InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)/t8-/m1/s1

> <Precursor_InChIKey>
CDSMSBUVCWHORP-MRVPVSSYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
166.0993

$$$$
BTM00324
  CDK     09212211122D

 16 16  0  0  1  0  0  0  0  0999 V2000
    1.4080    5.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570    3.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1832    2.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863    3.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3730    2.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3056    1.1878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5794    0.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5304   -1.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9023    1.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0361    0.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507    1.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6504    3.6790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3766    2.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4256    1.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537    3.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7799    2.8020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  3 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H17NO3/c1-8(2)9-3-5-10(6-4-9)12(16)13-7-11(14)15/h5,9H,1,3-4,6-7H2,2H3,(H,13,16)(H,14,15)/t9-/m1/s1

> <InChIKey>
BDECPMREPJQCEB-SECBINFHSA-N

> <SMILES>
O=C(C1=CC[C@@H](C(=C)C)CC1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H17NO3

> <Major_Isotope_Mass>
223.12084340399997

> <ALogP>
0.4239999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00324

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
4-(Prop-1-en-2-yl)cyclohex-1-ene-1-carboxylic acid

> <Precursor_SMILES>
CC(=C)C1CCC(=CC1)C(O)=O

> <Precursor_InChI>
InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)/t8-/m1/s1

> <Precursor_InChIKey>
CDSMSBUVCWHORP-MRVPVSSYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
166.0993

$$$$
BTM00325
  CDK     09212211122D

 22 22  0  0  0  0  0  0  0  0999 V2000
    1.9353    4.3888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404    2.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6440    2.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2421    2.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5385    2.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8401    2.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1366    2.9068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4382    2.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4434    0.6613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7346    2.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6576    2.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6681    4.3980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676    5.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2580    4.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5550    5.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2662    2.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5677    2.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480    2.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489    0.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674    6.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2663    7.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682    7.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 11  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H19NO9/c1-5(14)13-4-2-3-6(15)21-12-9(18)7(16)8(17)10(22-12)11(19)20/h7-10,12,16-18H,2-4H2,1H3,(H,13,14)(H,19,20)

> <InChIKey>
IAZQQRMFPFWHOM-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCCNC(=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H19NO9

> <Major_Isotope_Mass>
321.10598118800004

> <ALogP>
-2.908499999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00325

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Acetamidobutyric acid

> <Precursor_SMILES>
CC(=O)NCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)

> <Precursor_InChIKey>
UZTFMUBKZQVKLK-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
145.0738

$$$$
BTM00326
  CDK     09212211122D

 14 13  0  0  0  0  0  0  0  0999 V2000
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H14N2O4/c1-6(11)9-4-2-3-7(12)10-5-8(13)14/h2-5H2,1H3,(H,9,11)(H,10,12)(H,13,14)

> <InChIKey>
HYGKJIWBOHBTOH-UHFFFAOYSA-N

> <SMILES>
O=C(CCCNC(=O)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H14N2O4

> <Major_Isotope_Mass>
202.095356928

> <ALogP>
-1.9429000000000005

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00326

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Acetamidobutyric acid

> <Precursor_SMILES>
CC(=O)NCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)

> <Precursor_InChIKey>
UZTFMUBKZQVKLK-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
145.0738

$$$$
BTM00327
  CDK     09212211122D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.5577    3.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629    1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2664    1.2011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8645    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8699   -0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1726   -1.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4699   -0.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7715   -1.0261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4645    1.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1618    1.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648    1.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9543    3.4647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3452    4.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356    3.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9326    4.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6438    1.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453    1.2190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3256    1.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265   -0.2984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450    5.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439    6.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9542    6.4654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  3 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H15NO8/c14-6-3-1-5(2-4-6)12(20)22-13-9(17)7(15)8(16)10(21-13)11(18)19/h1-4,7-10,13,15-17H,14H2,(H,18,19)

> <InChIKey>
QRDWANCOZXNBEU-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C2=CC=C(N)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H15NO8

> <Major_Isotope_Mass>
313.07976644

> <ALogP>
-0.9777000000000007

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00327

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Aminobenzoic acid

> <Precursor_SMILES>
NC1=CC=C(C=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)

> <Precursor_InChIKey>
ALYNCZNDIQEVRV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
137.0476

$$$$
BTM00328
  CDK     09212211122D

 22 23  0  0  0  0  0  0  0  0999 V2000
    5.5222   -4.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5224   -2.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8216   -2.0633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2235   -2.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2235   -0.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235    0.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6235   -0.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246    0.1873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6235   -2.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235   -2.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9745   -0.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9750   -2.0633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745   -2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736   -2.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8727   -2.8139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731   -0.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8721    0.1867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2738    1.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2743   -4.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5732   -5.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9752   -5.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  8 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H15NO8/c15-7-8(16)10(13(20)21)22-11(9(7)17)14-6-3-1-5(2-4-6)12(18)19/h1-4,7-11,14-17H,(H,18,19)(H,20,21)

> <InChIKey>
RKISQSOWYVMOQR-UHFFFAOYSA-N

> <SMILES>
O=C(O)C1=CC=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H15NO8

> <Major_Isotope_Mass>
313.07976644000007

> <ALogP>
-0.6734000000000007

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00328

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Aminobenzoic acid

> <Precursor_SMILES>
NC1=CC=C(C=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)

> <Precursor_InChIKey>
ALYNCZNDIQEVRV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
137.0476

$$$$
BTM00329
  CDK     09212211122D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -2.5987    3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7951    1.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4964   -0.7492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  3  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13)

> <InChIKey>
HSMNQINEKMPTIC-UHFFFAOYSA-N

> <SMILES>
O=C(C1=CC=C(N)C=C1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H10N2O3

> <Major_Isotope_Mass>
194.06914217999997

> <ALogP>
-0.01210000000000011

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00329

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Aminobenzoic acid

> <Precursor_SMILES>
NC1=CC=C(C=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)

> <Precursor_InChIKey>
ALYNCZNDIQEVRV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
137.0476

$$$$
BTM00330
  CDK     09212211122D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.2633    2.7025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2684    1.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720    0.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701    0.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    1.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1681    0.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4646    1.2204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3401    2.7117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6396    3.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9300    2.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2270    3.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9382    1.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2397    0.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200    0.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209   -1.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394    4.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9383    5.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402    5.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  8  3  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H17NO8/c11-3-1-2-4(12)18-10-7(15)5(13)6(14)8(19-10)9(16)17/h5-8,10,13-15H,1-3,11H2,(H,16,17)

> <InChIKey>
SYBQAFDXMDXMEZ-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCCN

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H17NO8

> <Major_Isotope_Mass>
279.095416504

> <ALogP>
-3.0335000000000005

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00330

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Aminobutanoic acid

> <Precursor_SMILES>
NCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)

> <Precursor_InChIKey>
BTCSSZJGUNDROE-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
103.0633

$$$$
BTM00331
  CDK     09212211122D

 11 10  0  0  0  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12N2O3/c7-3-1-2-5(9)8-4-6(10)11/h1-4,7H2,(H,8,9)(H,10,11)

> <InChIKey>
FDEOGFDSMRBYGC-UHFFFAOYSA-N

> <SMILES>
O=C(CCCN)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12N2O3

> <Major_Isotope_Mass>
160.084792244

> <ALogP>
-2.0679000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00331

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Aminobutanoic acid

> <Precursor_SMILES>
NCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)

> <Precursor_InChIKey>
BTCSSZJGUNDROE-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
103.0633

$$$$
BTM00332
  CDK     09212211122D

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.6525   -0.1127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9489    0.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2514   -0.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5489    0.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5440    2.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    2.9048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2415    2.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440    2.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6491    0.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596    2.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9591    2.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2495    2.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5465    2.9103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2577    0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5592   -0.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9395   -0.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9404   -1.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9589    4.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2578    5.1520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6597    5.1516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  9  1  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H15NO7/c13-5-1-3-6(4-2-5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12,14-16H,13H2,(H,17,18)

> <InChIKey>
ZARKEMJKQOXOSQ-UHFFFAOYSA-N

> <SMILES>
O(C1=CC=C(N)C=C1)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H15NO7

> <Major_Isotope_Mass>
285.08485182

> <ALogP>
-0.7313999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00332

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Aminophenol

> <Precursor_SMILES>
NC1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2

> <Precursor_InChIKey>
PLIKAWJENQZMHA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
109.0527

$$$$
BTM00333
  CDK     09212211122D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -5.8462   -1.8744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5472   -2.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5472   -4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2480   -4.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487   -4.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498   -4.8773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487   -2.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2480   -1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494   -4.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499   -2.6267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9494   -1.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484   -2.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5476   -1.8760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2480   -4.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -4.8767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484   -4.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487   -6.3775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9492   -0.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2481    0.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500    0.3740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H15NO7/c14-6-3-1-5(2-4-6)13-11-9(17)7(15)8(16)10(20-11)12(18)19/h1-4,7-11,13-17H,(H,18,19)

> <InChIKey>
ICHPEZQGHVATBK-UHFFFAOYSA-N

> <SMILES>
OC1=CC=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H15NO7

> <Major_Isotope_Mass>
285.08485182000004

> <ALogP>
-0.42709999999999987

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00333

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Aminophenol

> <Precursor_SMILES>
NC1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2

> <Precursor_InChIKey>
PLIKAWJENQZMHA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
109.0527

$$$$
BTM00334
  CDK     09212211122D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.0008   -1.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981   -0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970    1.5006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3360    0.3992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2644    0.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 10  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H7NO4S/c7-5-1-3-6(4-2-5)11-12(8,9)10/h1-4H,7H2,(H,8,9,10)

> <InChIKey>
DJEGXIBXYHERSU-UHFFFAOYSA-N

> <SMILES>
O(C1=CC=C(N)C=C1)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H7NO4S

> <Major_Isotope_Mass>
189.009578704

> <ALogP>
0.6779999999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00334

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Aminophenol

> <Precursor_SMILES>
NC1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2

> <Precursor_InChIKey>
PLIKAWJENQZMHA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
109.0527

$$$$
BTM00335
  CDK     09212211122D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -5.1970   -1.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    1.4998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)

> <InChIKey>
RZVAJINKPMORJF-UHFFFAOYSA-N

> <SMILES>
OC1=CC=C(NC(=O)C)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H9NO2

> <Major_Isotope_Mass>
151.063328528

> <ALogP>
1.0413999999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00335

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Aminophenol

> <Precursor_SMILES>
NC1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2

> <Precursor_InChIKey>
PLIKAWJENQZMHA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
109.0527

$$$$
BTM00335
  CDK     09212211122D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -5.1970   -1.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    1.4998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)

> <InChIKey>
RZVAJINKPMORJF-UHFFFAOYSA-N

> <SMILES>
OC1=CC=C(NC(=O)C)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H9NO2

> <Major_Isotope_Mass>
151.063328528

> <ALogP>
1.0413999999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00335

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Aminophenol

> <Precursor_SMILES>
NC1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2

> <Precursor_InChIKey>
PLIKAWJENQZMHA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
109.0527

$$$$
BTM00336
  CDK     09212211122D

 27 28  0  0  0  0  0  0  0  0999 V2000
    7.7877    6.2945    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4913    5.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962    4.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7980    3.2939    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8380    2.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7663    2.1483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0943    4.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1994    3.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996    4.0200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928    5.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1896    6.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5910    6.2751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  2  0  0  0  0 
  4  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
  9 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  2 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 12 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H15ClN2O10S/c14-4-2-5(15)3(1-6(4)27(16,23)24)12(22)26-13-9(19)7(17)8(18)10(25-13)11(20)21/h1-2,7-10,13,17-19H,15H2,(H,20,21)(H2,16,23,24)

> <InChIKey>
AGZJWLVDCPFXAE-UHFFFAOYSA-N

> <SMILES>
ClC1=C(S(=O)(=O)N)C=C(C(=O)OC2OC(C(O)C(O)C2O)C(O)=O)C(=C1)N

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H15ClN2O10S

> <Major_Isotope_Mass>
426.01359335999996

> <ALogP>
-1.3186999999999998

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00336

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Chloro-5-sulfamoylanthranilic acid

> <Precursor_SMILES>
NC1=CC(Cl)=C(C=C1C(O)=O)S(N)(=O)=O

> <Precursor_InChI>
InChI=1S/C7H7ClN2O4S/c8-4-2-5(9)3(7(11)12)1-6(4)15(10,13)14/h1-2H,9H2,(H,11,12)(H2,10,13,14)

> <Precursor_InChIKey>
QQLJBZFXGDHSRU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
249.9815

$$$$
BTM00337
  CDK     09212211122D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.5976   -6.0008    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8969   -5.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976   -3.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1830   -2.7601    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059   -2.4994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6698   -4.1696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1833   -1.2601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1972   -2.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7954   -3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7959   -1.5004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0942   -3.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4954   -5.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1958   -6.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7943   -6.0010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8843   -0.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4157   -1.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157   -0.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157    0.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0146    1.7403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4157    1.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4157    3.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8843    0.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1833    1.7403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0146   -1.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3137   -0.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0143   -2.7601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  2  0  0  0  0 
  4  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
  9 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  2 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
  7 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H16ClN2O10S/c14-4-2-5(15)3(12(20)21)1-6(4)27(24,25)16-11-9(19)7(17)8(18)10(26-11)13(22)23/h1-2,7-11,17-19H,15-16H2,(H,20,21)(H,22,23)

> <InChIKey>
VEOPQWMZGSDDFR-UHFFFAOYSA-N

> <SMILES>
ClC1=C(S(=O)(=O)[NH2]C2OC(C(O)C(O)C2O)C(O)=O)C=C(C(=O)O)C(=C1)N

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H16ClN2O10S

> <Major_Isotope_Mass>
427.021418392

> <ALogP>
-1.4673999999999996

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00337

> <Reaction>
N-Glucuronidation of sulfonamide

> <Reaction_ID>
BTMR0170

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Chloro-5-sulfamoylanthranilic acid

> <Precursor_SMILES>
NC1=CC(Cl)=C(C=C1C(O)=O)S(N)(=O)=O

> <Precursor_InChI>
InChI=1S/C7H7ClN2O4S/c8-4-2-5(9)3(7(11)12)1-6(4)15(10,13)14/h1-2H,9H2,(H,11,12)(H2,10,13,14)

> <Precursor_InChIKey>
QQLJBZFXGDHSRU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
249.9815

$$$$
BTM00338
  CDK     09212211122D

 27 28  0  0  0  0  0  0  0  0999 V2000
    1.9102   -5.6028    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9106   -4.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6112   -3.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -4.1016    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007   -2.6920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652   -4.3618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6882   -5.6016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6110   -1.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9102   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2099    1.1484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118    1.1492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096   -1.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2098   -3.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5087   -1.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8076   -1.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8076   -3.3535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1069   -4.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4062   -3.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7051   -4.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4062   -1.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7055   -1.1047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1069   -1.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1076    0.3970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1062   -5.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4049   -6.3553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8068   -6.3541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  2  0  0  0  0 
  4  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
  9 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  2 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H15ClN2O10S/c14-4-2-5(3(12(20)21)1-6(4)27(15,24)25)16-11-9(19)7(17)8(18)10(26-11)13(22)23/h1-2,7-11,16-19H,(H,20,21)(H,22,23)(H2,15,24,25)

> <InChIKey>
QRTWHQAZBIMBPR-UHFFFAOYSA-N

> <SMILES>
ClC1=C(S(=O)(=O)N)C=C(C(=O)O)C(=C1)NC2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H15ClN2O10S

> <Major_Isotope_Mass>
426.01359335999996

> <ALogP>
-1.0143999999999997

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00338

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Chloro-5-sulfamoylanthranilic acid

> <Precursor_SMILES>
NC1=CC(Cl)=C(C=C1C(O)=O)S(N)(=O)=O

> <Precursor_InChI>
InChI=1S/C7H7ClN2O4S/c8-4-2-5(9)3(7(11)12)1-6(4)15(10,13)14/h1-2H,9H2,(H,11,12)(H2,10,13,14)

> <Precursor_InChIKey>
QQLJBZFXGDHSRU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
249.9815

$$$$
BTM00339
  CDK     09212211122D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.6383   -3.0231    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3391   -2.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3387   -0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6377   -0.0225    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6735    1.1266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6019    1.1266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9367   -0.7725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0391   -0.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599   -0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5591   -0.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5593    1.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2594   -2.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0401   -3.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5585   -3.0225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7552   -0.0227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4560   -0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4558   -2.2725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1571   -0.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8580   -0.7720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  2  0  0  0  0 
  4  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  9 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H10ClN3O5S/c10-5-2-6(11)4(1-7(5)19(12,17)18)9(16)13-3-8(14)15/h1-2H,3,11H2,(H,13,16)(H,14,15)(H2,12,17,18)

> <InChIKey>
WGJIYZFFBORWID-UHFFFAOYSA-N

> <SMILES>
ClC1=C(S(=O)(=O)N)C=C(C(=O)NCC(O)=O)C(=C1)N

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H10ClN3O5S

> <Major_Isotope_Mass>
307.0029691

> <ALogP>
-0.35310000000000014

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00339

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Chloro-5-sulfamoylanthranilic acid

> <Precursor_SMILES>
NC1=CC(Cl)=C(C=C1C(O)=O)S(N)(=O)=O

> <Precursor_InChI>
InChI=1S/C7H7ClN2O4S/c8-4-2-5(9)3(7(11)12)1-6(4)15(10,13)14/h1-2H,9H2,(H,11,12)(H2,10,13,14)

> <Precursor_InChIKey>
QQLJBZFXGDHSRU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
249.9815

$$$$
BTM00340
  CDK     09212211122D

 20 20  0  0  1  0  0  0  0  0999 V2000
   -1.2997   -2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.4755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9081    0.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3152    1.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -0.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    2.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    0.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    4.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    4.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    6.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    4.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H16O10/c1-2(3(11)8(15)16)19-10-6(14)4(12)5(13)7(20-10)9(17)18/h2-7,10-14H,1H3,(H,15,16)(H,17,18)/t2-,3-,4?,5?,6?,7?,10?/m0/s1

> <InChIKey>
FQHOWVCZEDQTTI-JOYZPNKYSA-N

> <SMILES>
O=C(O)[C@@H](O)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H16O10

> <Major_Isotope_Mass>
296.07434671199997

> <ALogP>
-2.961299999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00340

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Deoxyerythronic acid

> <Precursor_SMILES>
C[C@H](O)[C@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)/t2-,3-/m0/s1

> <Precursor_InChIKey>
LOUGYXZSURQALL-HRFVKAFMSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
120.0422

$$$$
BTM00341
  CDK     09212211122D

 20 20  0  0  1  0  0  0  0  0999 V2000
    1.2880   -0.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -1.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3152    1.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -1.2300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9081   -0.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    1.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    1.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999   -0.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    1.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    3.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    4.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    4.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    5.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    3.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    4.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  5  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H16O10/c1-2(11)6(8(15)16)19-10-5(14)3(12)4(13)7(20-10)9(17)18/h2-7,10-14H,1H3,(H,15,16)(H,17,18)/t2-,3?,4?,5?,6-,7?,10?/m0/s1

> <InChIKey>
LRQQOMLJTFKOEA-FBIABQGBSA-N

> <SMILES>
O=C(O)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@@H](O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H16O10

> <Major_Isotope_Mass>
296.07434671199997

> <ALogP>
-2.961299999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00341

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Deoxyerythronic acid

> <Precursor_SMILES>
C[C@H](O)[C@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)/t2-,3-/m0/s1

> <Precursor_InChIKey>
LOUGYXZSURQALL-HRFVKAFMSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
120.0422

$$$$
BTM00342
  CDK     09212211122D

 20 20  0  0  1  0  0  0  0  0999 V2000
   -0.0084   -0.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    1.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.4755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9081    0.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -1.9755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2997   -2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    4.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    4.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    6.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    4.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    2.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    0.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  9  3  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H16O10/c1-2(11)3(12)9(18)20-10-6(15)4(13)5(14)7(19-10)8(16)17/h2-7,10-15H,1H3,(H,16,17)/t2-,3-,4?,5?,6?,7?,10?/m0/s1

> <InChIKey>
DERQPPIPDKUVBD-JOYZPNKYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)[C@@H](O)[C@@H](O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H16O10

> <Major_Isotope_Mass>
296.07434671199997

> <ALogP>
-3.1188

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00342

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Deoxyerythronic acid

> <Precursor_SMILES>
C[C@H](O)[C@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)/t2-,3-/m0/s1

> <Precursor_InChIKey>
LOUGYXZSURQALL-HRFVKAFMSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
120.0422

$$$$
BTM00343
  CDK     09212211122D

 12 11  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4594   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 10  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C4H8O7S/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3,5H,1H3,(H,6,7)(H,8,9,10)/t2-,3-/m0/s1

> <InChIKey>
YHSADJSEAMNDJJ-HRFVKAFMSA-N

> <SMILES>
O=C(O)[C@@H](O)[C@@H](OS(O)(=O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C4H8O7S

> <Major_Isotope_Mass>
199.999073596

> <ALogP>
-1.3653999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00343

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Deoxyerythronic acid

> <Precursor_SMILES>
C[C@H](O)[C@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)/t2-,3-/m0/s1

> <Precursor_InChIKey>
LOUGYXZSURQALL-HRFVKAFMSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
120.0422

$$$$
BTM00344
  CDK     09212211122D

 12 11  0  0  1  0  0  0  0  0999 V2000
    5.3743    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762    1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7762   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772    2.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4772    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9642    0.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 10  5  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C4H8O7S/c1-2(5)3(4(6)7)11-12(8,9)10/h2-3,5H,1H3,(H,6,7)(H,8,9,10)/t2-,3-/m0/s1

> <InChIKey>
KXHNOSJCFBFKFC-HRFVKAFMSA-N

> <SMILES>
O=C(O)[C@@H](OS(O)(=O)=O)[C@@H](O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C4H8O7S

> <Major_Isotope_Mass>
199.999073596

> <ALogP>
-1.3653999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00344

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Deoxyerythronic acid

> <Precursor_SMILES>
C[C@H](O)[C@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)/t2-,3-/m0/s1

> <Precursor_InChIKey>
LOUGYXZSURQALL-HRFVKAFMSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
120.0422

$$$$
BTM00345
  CDK     09212211122D

 12 11  0  0  1  0  0  0  0  0999 V2000
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H11NO5/c1-3(8)5(11)6(12)7-2-4(9)10/h3,5,8,11H,2H2,1H3,(H,7,12)(H,9,10)/t3-,5-/m0/s1

> <InChIKey>
VCWQIRBNBXCZQT-UCORVYFPSA-N

> <SMILES>
O=C([C@@H](O)[C@@H](O)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H11NO5

> <Major_Isotope_Mass>
177.06372245199998

> <ALogP>
-2.1532

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00345

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Deoxyerythronic acid

> <Precursor_SMILES>
C[C@H](O)[C@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)/t2-,3-/m0/s1

> <Precursor_InChIKey>
LOUGYXZSURQALL-HRFVKAFMSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
120.0422

$$$$
BTM00346
  CDK     09212211122D

 22 22  0  0  0  0  0  0  0  0999 V2000
    7.4581    3.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4633    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7649    1.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    1.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1720   -0.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    1.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8600    3.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    1.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671    1.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9707    1.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396    6.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407    5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415    6.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414    3.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309    1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222   -0.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395    1.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410    1.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    4.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 10  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H18O11/c12-3(4(13)9(17)18)1-2-21-11-7(16)5(14)6(15)8(22-11)10(19)20/h3-8,11-16H,1-2H2,(H,17,18)(H,19,20)

> <InChIKey>
GDSKSIHGAZNUEK-UHFFFAOYSA-N

> <SMILES>
O=C(O)C(O)C(O)CCOC1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H18O11

> <Major_Isotope_Mass>
326.084911396

> <ALogP>
-3.7493000000000003

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00346

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Deoxypentonic acid

> <Precursor_SMILES>
OCCC(O)C(O)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H10O5/c6-2-1-3(7)4(8)5(9)10/h3-4,6-8H,1-2H2,(H,9,10)

> <Precursor_InChIKey>
SJXSBTISVFRFLJ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0528

$$$$
BTM00347
  CDK     09212211122D

 22 22  0  0  0  0  0  0  0  0999 V2000
    1.2880   -2.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136   -1.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188   -0.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777    0.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255    1.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    2.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8898    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896    0.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2909    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277    4.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2909    4.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2959    6.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8920    4.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H18O11/c12-2-1-3(4(13)9(17)18)21-11-7(16)5(14)6(15)8(22-11)10(19)20/h3-8,11-16H,1-2H2,(H,17,18)(H,19,20)

> <InChIKey>
CFWQQUMNMWUXEE-UHFFFAOYSA-N

> <SMILES>
O=C(O)C(O)C(OC1OC(C(O)=O)C(C(C1O)O)O)CCO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H18O11

> <Major_Isotope_Mass>
326.084911396

> <ALogP>
-3.7493000000000003

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00347

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Deoxypentonic acid

> <Precursor_SMILES>
OCCC(O)C(O)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H10O5/c6-2-1-3(7)4(8)5(9)10/h3-4,6-8H,1-2H2,(H,9,10)

> <Precursor_InChIKey>
SJXSBTISVFRFLJ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0528

$$$$
BTM00348
  CDK     09212211122D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.3270    1.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746    2.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2710    1.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798    3.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167    4.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814    4.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866    6.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5778    3.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8795    4.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1759    3.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2270   -0.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    0.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289   -0.6633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9283    1.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288    2.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183    3.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087    4.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096    6.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2268    3.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5284    4.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2187    2.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5157    1.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  5  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H18O11/c12-2-1-3(13)7(9(17)18)21-11-6(16)4(14)5(15)8(22-11)10(19)20/h3-8,11-16H,1-2H2,(H,17,18)(H,19,20)

> <InChIKey>
RPWUBGVWFVVIFR-UHFFFAOYSA-N

> <SMILES>
O=C(O)C(OC1OC(C(O)=O)C(C(C1O)O)O)C(O)CCO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H18O11

> <Major_Isotope_Mass>
326.084911396

> <ALogP>
-3.7493000000000003

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00348

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Deoxypentonic acid

> <Precursor_SMILES>
OCCC(O)C(O)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H10O5/c6-2-1-3(7)4(8)5(9)10/h3-4,6-8H,1-2H2,(H,9,10)

> <Precursor_InChIKey>
SJXSBTISVFRFLJ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0528

$$$$
BTM00349
  CDK     09212211122D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.2594    3.4502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646    1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681    1.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5662    1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713   -0.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    1.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    3.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1642    1.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4607    1.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7623    1.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335    1.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    3.4594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435    4.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339    3.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309    4.2188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9421    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2436    1.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239    1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248   -0.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433    5.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422    6.4605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3441    6.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H18O11/c12-2-1-3(13)4(14)10(20)22-11-7(17)5(15)6(16)8(21-11)9(18)19/h3-8,11-17H,1-2H2,(H,18,19)

> <InChIKey>
UZECMRXVUIVGQX-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C(O)C(O)CCO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H18O11

> <Major_Isotope_Mass>
326.084911396

> <ALogP>
-3.906800000000001

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00349

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Deoxypentonic acid

> <Precursor_SMILES>
OCCC(O)C(O)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H10O5/c6-2-1-3(7)4(8)5(9)10/h3-4,6-8H,1-2H2,(H,9,10)

> <Precursor_InChIKey>
SJXSBTISVFRFLJ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0528

$$$$
BTM00350
  CDK     09212211122D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H10O8S/c6-3(4(7)5(8)9)1-2-13-14(10,11)12/h3-4,6-7H,1-2H2,(H,8,9)(H,10,11,12)

> <InChIKey>
PMUMECUFLZKHTJ-UHFFFAOYSA-N

> <SMILES>
O=C(O)C(O)C(O)CCOS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H10O8S

> <Major_Isotope_Mass>
230.00963828

> <ALogP>
-2.1534000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00350

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Deoxypentonic acid

> <Precursor_SMILES>
OCCC(O)C(O)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H10O5/c6-2-1-3(7)4(8)5(9)10/h3-4,6-8H,1-2H2,(H,9,10)

> <Precursor_InChIKey>
SJXSBTISVFRFLJ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0528

$$$$
BTM00351
  CDK     09212211122D

 14 13  0  0  0  0  0  0  0  0999 V2000
    7.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209    0.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -1.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H10O8S/c6-2-1-3(4(7)5(8)9)13-14(10,11)12/h3-4,6-7H,1-2H2,(H,8,9)(H,10,11,12)

> <InChIKey>
KADCDSATRNMMAW-UHFFFAOYSA-N

> <SMILES>
O=C(O)C(O)C(OS(O)(=O)=O)CCO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H10O8S

> <Major_Isotope_Mass>
230.00963828

> <ALogP>
-2.1534000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00351

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Deoxypentonic acid

> <Precursor_SMILES>
OCCC(O)C(O)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H10O5/c6-2-1-3(7)4(8)5(9)10/h3-4,6-8H,1-2H2,(H,9,10)

> <Precursor_InChIKey>
SJXSBTISVFRFLJ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0528

$$$$
BTM00352
  CDK     09212211122D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.8971    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7584    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12  5  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H10O8S/c6-2-1-3(7)4(5(8)9)13-14(10,11)12/h3-4,6-7H,1-2H2,(H,8,9)(H,10,11,12)

> <InChIKey>
NZLGQSDMIVGPEO-UHFFFAOYSA-N

> <SMILES>
O=C(O)C(OS(O)(=O)=O)C(O)CCO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H10O8S

> <Major_Isotope_Mass>
230.00963828

> <ALogP>
-2.1534000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00352

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Deoxypentonic acid

> <Precursor_SMILES>
OCCC(O)C(O)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H10O5/c6-2-1-3(7)4(8)5(9)10/h3-4,6-8H,1-2H2,(H,9,10)

> <Precursor_InChIKey>
SJXSBTISVFRFLJ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0528

$$$$
BTM00353
  CDK     09212211122D

 14 13  0  0  0  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H13NO6/c9-2-1-4(10)6(13)7(14)8-3-5(11)12/h4,6,9-10,13H,1-3H2,(H,8,14)(H,11,12)

> <InChIKey>
VQMCACRCCHNVNQ-UHFFFAOYSA-N

> <SMILES>
O=C(C(O)C(O)CCO)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H13NO6

> <Major_Isotope_Mass>
207.07428713599998

> <ALogP>
-2.9412000000000007

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00353

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Deoxypentonic acid

> <Precursor_SMILES>
OCCC(O)C(O)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H10O5/c6-2-1-3(7)4(8)5(9)10/h3-4,6-8H,1-2H2,(H,9,10)

> <Precursor_InChIKey>
SJXSBTISVFRFLJ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0528

$$$$
BTM00354
  CDK     09212211122D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.3381    0.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6345    0.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9809    0.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2545    0.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2617    2.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5680    3.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8596    2.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9953    3.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417    2.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635    0.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9740    2.3609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735    3.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5639    2.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8609    3.1203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721    0.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8736    0.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    0.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2548   -1.4022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2733    4.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722    5.3620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9741    5.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  5  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  2  9  1  0  0  0  0 
 10  1  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H18O7/c1-2-7-3-5-8(6-4-7)20-14-11(17)9(15)10(16)12(21-14)13(18)19/h3-6,9-12,14-17H,2H2,1H3,(H,18,19)

> <InChIKey>
VCVXAAYLLIDUGA-UHFFFAOYSA-N

> <SMILES>
O(C1=CC=C(CC)C=C1)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H18O7

> <Major_Isotope_Mass>
298.105252916

> <ALogP>
0.0389000000000017

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00354

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Ethylphenol

> <Precursor_SMILES>
CCC1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3

> <Precursor_InChIKey>
HXDOZKJGKXYMEW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
122.0731

$$$$
BTM00355
  CDK     09212211122D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.3297    0.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369   -0.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3131    0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5831   -0.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5831   -2.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8859   -2.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8932   -4.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3131   -2.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369   -2.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6101    2.3490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173    1.5883    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7926    2.9936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1577    1.3157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  5  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  2  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  2  0  0  0  0 
 11  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H10O4S/c1-2-7-3-5-8(6-4-7)12-13(9,10)11/h3-6H,2H2,1H3,(H,9,10,11)

> <InChIKey>
DWZGLEPNCRFCEP-UHFFFAOYSA-N

> <SMILES>
O(C1=CC=C(CC)C=C1)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H10O4S

> <Major_Isotope_Mass>
202.02997979999998

> <ALogP>
1.4483000000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00355

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Ethylphenol

> <Precursor_SMILES>
CCC1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3

> <Precursor_InChIKey>
HXDOZKJGKXYMEW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
122.0731

$$$$
BTM00356
  CDK     09212211122D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.4622   -3.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4667   -1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700   -0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8700   -1.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4300   -0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4300    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7300    1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0300    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0300   -0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7300   -1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8700    1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8700    2.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1690    3.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4864    2.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7890    3.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7942    5.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0978    5.8529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4968    5.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5069    7.3754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782    5.8752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0853    2.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3871    3.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0799    1.3663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
  6 11  2  0  0  0  0 
  7 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  4 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 15 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H15NO9/c18-10-11(19)13(15(23)24)26-16(12(10)20)25-9-5-8(14(21)22)17-7-4-2-1-3-6(7)9/h1-5,10-13,16,18-20H,(H,21,22)(H,23,24)

> <InChIKey>
CCCDVLHZGFOVJH-UHFFFAOYSA-N

> <SMILES>
O=C(O)C1=NC=2C(=CC=CC2)C(=C1)OC3OC(C(O)C(O)C3O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H15NO9

> <Major_Isotope_Mass>
365.07468106

> <ALogP>
-0.011099999999999721

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00356

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxy-2-quinolinecarboxylic acid

> <Precursor_SMILES>
OC(=O)C1=NC2=C(C=CC=C2)C(O)=C1

> <Precursor_InChI>
InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)

> <Precursor_InChIKey>
HCZHHEIFKROPDY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
189.0425

$$$$
BTM00357
  CDK     09212211122D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.4622   -3.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4667   -1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700   -0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8700   -1.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4300   -0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4300    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7300    1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0300    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0300   -0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7300   -1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8700    1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8700    2.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648   -1.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0654   -3.1601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3600   -3.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6552   -3.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9473   -3.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6732   -1.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9795   -0.9398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3600   -0.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3707    0.5946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3500   -5.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6440   -6.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -6.1607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
  6 11  2  0  0  0  0 
  7 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  4 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
  3 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H15NO9/c18-9-5-8(17-7-4-2-1-3-6(7)9)15(24)26-16-12(21)10(19)11(20)13(25-16)14(22)23/h1-5,10-13,16,19-21H,(H,17,18)(H,22,23)

> <InChIKey>
OQRPLYVWJJHPMQ-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C2=NC=3C(=CC=CC3)C(=C2)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H15NO9

> <Major_Isotope_Mass>
365.07468106000005

> <ALogP>
-0.011099999999999721

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00357

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxy-2-quinolinecarboxylic acid

> <Precursor_SMILES>
OC(=O)C1=NC2=C(C=CC=C2)C(O)=C1

> <Precursor_InChI>
InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)

> <Precursor_InChIKey>
HCZHHEIFKROPDY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
189.0425

$$$$
BTM00358
  CDK     09212211122D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.4622   -3.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4667   -1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700   -0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8700   -1.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4300   -0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4300    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7300    1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0300    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0300   -0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7300   -1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8700    1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8700    2.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6629   -1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3661   -0.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3707    0.6041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648   -1.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.8879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  5 10  2  0  0  0  0 
  6 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  3 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H10N2O4/c15-10-5-9(12(18)13-6-11(16)17)14-8-4-2-1-3-7(8)10/h1-5H,6H2,(H,13,18)(H,14,15)(H,16,17)

> <InChIKey>
BBGBJVYTPZAPCP-UHFFFAOYSA-N

> <SMILES>
O=C(C1=NC=2C(=CC=CC2)C(=C1)O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H10N2O4

> <Major_Isotope_Mass>
246.0640568

> <ALogP>
0.9545000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00358

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxy-2-quinolinecarboxylic acid

> <Precursor_SMILES>
OC(=O)C1=NC2=C(C=CC=C2)C(O)=C1

> <Precursor_InChI>
InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)

> <Precursor_InChIKey>
HCZHHEIFKROPDY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
189.0425

$$$$
BTM00359
  CDK     09212211122D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -1.2935   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115    2.5157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0178    4.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2900    1.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    4.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987    4.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    4.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    6.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1997    7.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987    7.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6036    8.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    6.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0199    7.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1976    4.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4967    4.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1973    2.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  5  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  3 11  1  0  0  0  0 
 12  9  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H16O9/c1-21-8-4-6(5-15)2-3-7(8)22-14-11(18)9(16)10(17)12(23-14)13(19)20/h2-5,9-12,14,16-18H,1H3,(H,19,20)

> <InChIKey>
FHLOUKKMIKQAHL-UHFFFAOYSA-N

> <SMILES>
O=CC1=CC(OC)=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H16O9

> <Major_Isotope_Mass>
328.079432092

> <ALogP>
-0.24180000000000054

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00359

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxy-3-methoxybenzaldehyde

> <Precursor_SMILES>
COC1=C(O)C=CC(C=O)=C1

> <Precursor_InChI>
InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3

> <Precursor_InChIKey>
MWOOGOJBHIARFG-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
152.0473

$$$$
BTM00360
  CDK     09212211122D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.1236   -1.7818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8246   -2.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256   -1.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2260   -2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730   -1.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3722   -2.5324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6711   -1.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -0.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3716    0.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2270    0.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260   -0.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6706    2.7182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3716    1.9682    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943    1.7077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8585    3.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  5  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  3 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13  9  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H8O6S/c1-13-8-4-6(5-9)2-3-7(8)14-15(10,11)12/h2-5H,1H3,(H,10,11,12)

> <InChIKey>
OUIKMDRGUNIXSP-UHFFFAOYSA-N

> <SMILES>
O=CC1=CC(OC)=C(OS(O)(=O)=O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H8O6S

> <Major_Isotope_Mass>
232.00415897599999

> <ALogP>
1.1676

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00360

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxy-3-methoxybenzaldehyde

> <Precursor_SMILES>
COC1=C(O)C=CC(C=O)=C1

> <Precursor_InChI>
InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3

> <Precursor_InChIKey>
MWOOGOJBHIARFG-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
152.0473

$$$$
BTM00361
  CDK     09212211122D

 20 20  0  0  1  0  0  0  0  0999 V2000
    6.4906    5.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    6.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    7.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    5.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    4.0290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    3.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  5  4  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  5  8  1  6  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H18O9/c1-4(2-5(12)13)3-19-11-8(16)6(14)7(15)9(20-11)10(17)18/h4,6-9,11,14-16H,2-3H2,1H3,(H,12,13)(H,17,18)/t4-,6?,7?,8?,9?,11?/m0/s1

> <InChIKey>
UXBOWZVCYRTZPJ-VUPAVKCRSA-N

> <SMILES>
O=C(O)C[C@@H](COC1OC(C(O)=O)C(C(C1O)O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H18O9

> <Major_Isotope_Mass>
294.095082156

> <ALogP>
-2.165

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00361

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxy-3-methylbutanoic acid

> <Precursor_SMILES>
CC(CO)CC(O)=O

> <Precursor_InChI>
InChI=1S/C5H10O3/c1-4(3-6)2-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/t4-/m0/s1

> <Precursor_InChIKey>
ZGYGEPZZMAXSKH-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
118.0629

$$$$
BTM00362
  CDK     09212211122D

 20 20  0  0  1  0  0  0  0  0999 V2000
   -0.0188    1.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255    3.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168    1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116   -0.4755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9081   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9029   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -1.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2909    3.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    5.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8920    6.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2909    6.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2959    7.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291    5.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277    6.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8898    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    4.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896    1.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  5  4  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  5  8  1  6  0  0  0 
  9  3  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H18O9/c1-4(3-12)2-5(13)19-11-8(16)6(14)7(15)9(20-11)10(17)18/h4,6-9,11-12,14-16H,2-3H2,1H3,(H,17,18)/t4-,6?,7?,8?,9?,11?/m0/s1

> <InChIKey>
BQXVZANNVGGOIG-VUPAVKCRSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C[C@@H](CO)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H18O9

> <Major_Isotope_Mass>
294.095082156

> <ALogP>
-2.3225000000000007

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00362

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxy-3-methylbutanoic acid

> <Precursor_SMILES>
CC(CO)CC(O)=O

> <Precursor_InChI>
InChI=1S/C5H10O3/c1-4(3-6)2-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/t4-/m0/s1

> <Precursor_InChIKey>
ZGYGEPZZMAXSKH-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
118.0629

$$$$
BTM00363
  CDK     09212211122D

 12 11  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7584    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  5  4  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  5  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 10  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H10O6S/c1-4(2-5(6)7)3-11-12(8,9)10/h4H,2-3H2,1H3,(H,6,7)(H,8,9,10)/t4-/m0/s1

> <InChIKey>
NHYDXJYGPQRSOB-BYPYZUCNSA-N

> <SMILES>
O=C(O)C[C@@H](COS(O)(=O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H10O6S

> <Major_Isotope_Mass>
198.01980903999998

> <ALogP>
-0.5690999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00363

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxy-3-methylbutanoic acid

> <Precursor_SMILES>
CC(CO)CC(O)=O

> <Precursor_InChI>
InChI=1S/C5H10O3/c1-4(3-6)2-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/t4-/m0/s1

> <Precursor_InChIKey>
ZGYGEPZZMAXSKH-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
118.0629

$$$$
BTM00364
  CDK     09212211122D

 12 11  0  0  1  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4  7  1  1  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H13NO4/c1-5(4-9)2-6(10)8-3-7(11)12/h5,9H,2-4H2,1H3,(H,8,10)(H,11,12)/t5-/m0/s1

> <InChIKey>
HAHSRVXCXRFNIB-YFKPBYRVSA-N

> <SMILES>
O=C(C[C@@H](CO)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H13NO4

> <Major_Isotope_Mass>
175.084457896

> <ALogP>
-1.3569000000000009

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00364

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxy-3-methylbutanoic acid

> <Precursor_SMILES>
CC(CO)CC(O)=O

> <Precursor_InChI>
InChI=1S/C5H10O3/c1-4(3-6)2-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/t4-/m0/s1

> <Precursor_InChIKey>
ZGYGEPZZMAXSKH-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
118.0629

$$$$
BTM00365
  CDK     09212211122D

 31 32  0  0  1  0  0  0  0  0999 V2000
    7.4987    4.9584    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4568    6.1126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5285    6.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2037    4.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9007    4.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6039    4.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3021    4.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972    6.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5890    7.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    6.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0057    4.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109    2.6800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2856    1.9255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3125    1.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089    2.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9105    1.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157    0.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2070    2.6980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8017    4.2153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1959    7.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8970    6.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978    7.1898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8972    4.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5977    4.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5872    2.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8776    1.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8785    0.4261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1957    2.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4973    1.9435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1876    4.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4846    4.9486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
  7 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
  1 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 13  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H22O13S/c18-11(19)5-4-9(6-8-2-1-3-10(7-8)30-31(25,26)27)28-17-14(22)12(20)13(21)15(29-17)16(23)24/h1-3,7,9,12-15,17,20-22H,4-6H2,(H,18,19)(H,23,24)(H,25,26,27)/t9-,12?,13?,14?,15?,17?/m0/s1

> <InChIKey>
XMHVUKPXHBTPBP-YDAAHMIRSA-N

> <SMILES>
S(=O)(=O)(OC1=CC(=CC=C1)C[C@@H](OC2OC(C(O)=O)C(C(C2O)O)O)CCC(=O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H22O13S

> <Major_Isotope_Mass>
466.07811176399997

> <ALogP>
-1.4445999999999992

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00365

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate

> <Precursor_SMILES>
OC(CCC(O)=O)CC1=CC(OS(O)(=O)=O)=CC=C1

> <Precursor_InChI>
InChI=1S/C11H14O7S/c12-9(4-5-11(13)14)6-8-2-1-3-10(7-8)18-19(15,16)17/h1-3,7,9,12H,4-6H2,(H,13,14)(H,15,16,17)/t9-/m0/s1

> <Precursor_InChIKey>
DMBFBGLRQKIWGT-VIFPVBQESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
290.0460

$$$$
BTM00366
  CDK     09212211122D

 31 32  0  0  1  0  0  0  0  0999 V2000
   -2.9612    7.9450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4398    8.1977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4668    6.5328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6582    7.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6503    5.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3476    4.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3422    3.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395    2.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9322    3.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9376    4.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9594    2.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2559    3.4656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2507    4.9656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    2.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    3.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1555    2.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1607    1.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4520    3.4835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9692    9.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7536    2.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7641    1.2198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0636    0.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3540    1.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6510    0.4605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3622    2.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6637    3.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0440    3.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0449    4.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0634   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3623   -1.7812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7642   -1.7808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
  7 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  1  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
  1 19  1  0  0  0  0 
 20 18  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H22O13S/c18-9(6-8-2-1-3-10(7-8)30-31(25,26)27)4-5-11(19)28-17-14(22)12(20)13(21)15(29-17)16(23)24/h1-3,7,9,12-15,17-18,20-22H,4-6H2,(H,23,24)(H,25,26,27)/t9-,12?,13?,14?,15?,17?/m0/s1

> <InChIKey>
ZYYBECFCCQPJHF-YDAAHMIRSA-N

> <SMILES>
S(=O)(=O)(OC1=CC(=CC=C1)C[C@@H](O)CCC(=O)OC2OC(C(O)C(O)C2O)C(O)=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H22O13S

> <Major_Isotope_Mass>
466.07811176399997

> <ALogP>
-1.6020999999999992

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00366

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate

> <Precursor_SMILES>
OC(CCC(O)=O)CC1=CC(OS(O)(=O)=O)=CC=C1

> <Precursor_InChI>
InChI=1S/C11H14O7S/c12-9(4-5-11(13)14)6-8-2-1-3-10(7-8)18-19(15,16)17/h1-3,7,9,12H,4-6H2,(H,13,14)(H,15,16,17)/t9-/m0/s1

> <Precursor_InChIKey>
DMBFBGLRQKIWGT-VIFPVBQESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
290.0460

$$$$
BTM00367
  CDK     09212211122D

 23 23  0  0  1  0  0  0  0  0999 V2000
    7.3288   -1.0166    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2911    0.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3627    0.1308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0311   -1.7688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7308   -1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4312   -1.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1322   -1.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327    0.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4272    1.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7262    0.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331   -1.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4659   -1.0214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4656    0.4786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7650   -1.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0639   -1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3631   -1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3633   -3.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6620   -1.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6291   -1.7644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0637    0.4790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7645    1.2288    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8002    2.3777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285    2.3780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
  7 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
  1 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  2  0  0  0  0 
 21 13  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H14O10S2/c12-11(13)5-4-10(21-23(17,18)19)7-8-2-1-3-9(6-8)20-22(14,15)16/h1-3,6,10H,4-5,7H2,(H,12,13)(H,14,15,16)(H,17,18,19)/t10-/m0/s1

> <InChIKey>
PECNBRKDPLSNSF-JTQLQIEISA-N

> <SMILES>
S(=O)(=O)(OC1=CC(=CC=C1)C[C@@H](OS(O)(=O)=O)CCC(=O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H14O10S2

> <Major_Isotope_Mass>
370.002838648

> <ALogP>
0.15130000000000055

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00367

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate

> <Precursor_SMILES>
OC(CCC(O)=O)CC1=CC(OS(O)(=O)=O)=CC=C1

> <Precursor_InChI>
InChI=1S/C11H14O7S/c12-9(4-5-11(13)14)6-8-2-1-3-10(7-8)18-19(15,16)17/h1-3,7,9,12H,4-6H2,(H,13,14)(H,15,16,17)/t9-/m0/s1

> <Precursor_InChIKey>
DMBFBGLRQKIWGT-VIFPVBQESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
290.0460

$$$$
BTM00368
  CDK     09212211122D

 23 23  0  0  1  0  0  0  0  0999 V2000
    9.6017   -2.7048    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5640   -1.5541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6356   -1.5573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3039   -3.4570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0036   -2.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7041   -3.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4051   -2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4056   -1.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7001   -0.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9991   -1.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059   -3.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8070   -2.7096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8072   -1.2096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5078   -3.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911   -2.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0902   -3.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0905   -4.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9020   -3.4526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2864   -3.4581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9872   -2.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9870   -1.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6883   -3.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3892   -2.7087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
  7 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
  1 18  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 16  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H17NO8S/c15-10(4-5-12(16)14-8-13(17)18)6-9-2-1-3-11(7-9)22-23(19,20)21/h1-3,7,10,15H,4-6,8H2,(H,14,16)(H,17,18)(H,19,20,21)/t10-/m0/s1

> <InChIKey>
YVDFMXDWVAISQL-JTQLQIEISA-N

> <SMILES>
S(=O)(=O)(OC1=CC(=CC=C1)C[C@@H](O)CCC(=O)NCC(O)=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H17NO8S

> <Major_Isotope_Mass>
347.06748750400004

> <ALogP>
-0.636500000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00368

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate

> <Precursor_SMILES>
OC(CCC(O)=O)CC1=CC(OS(O)(=O)=O)=CC=C1

> <Precursor_InChI>
InChI=1S/C11H14O7S/c12-9(4-5-11(13)14)6-8-2-1-3-10(7-8)18-19(15,16)17/h1-3,7,9,12H,4-6H2,(H,13,14)(H,15,16,17)/t9-/m0/s1

> <Precursor_InChIKey>
DMBFBGLRQKIWGT-VIFPVBQESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
290.0460

$$$$
BTM00369
  CDK     09212211122D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -5.6266    4.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8811    5.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6355    6.7863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3811    5.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6264    4.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1256    4.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3794    5.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206    5.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1341    6.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6349    6.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709    2.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1251    2.8955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    1.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3651    1.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1115    0.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    2.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6250    2.8906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3651    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1158    5.5141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248    0.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8746   -1.0025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752    0.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  6 11  1  0  0  0  0 
 12  8  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H16O9/c1-5-4-6(12(18)19)2-3-7(5)22-14-10(17)8(15)9(16)11(23-14)13(20)21/h2-4,8-11,14-17H,1H3,(H,18,19)(H,20,21)

> <InChIKey>
HLTNUWBXQRLCEX-UHFFFAOYSA-N

> <SMILES>
O=C(O)C1=CC(=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H16O9

> <Major_Isotope_Mass>
328.079432092

> <ALogP>
-0.012300000000000436

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00369

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxy-m-toluic acid

> <Precursor_SMILES>
CC1=C(O)C=CC(=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11)

> <Precursor_InChIKey>
LTFHNKUKQYVHDX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
152.0473

$$$$
BTM00370
  CDK     09212211122D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2996    4.0200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1994    3.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962    4.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4913    5.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7877    6.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1896    6.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928    5.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7980    3.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  6 11  1  0  0  0  0 
  3 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H16O9/c1-5-4-6(2-3-7(5)15)13(21)23-14-10(18)8(16)9(17)11(22-14)12(19)20/h2-4,8-11,14-18H,1H3,(H,19,20)

> <InChIKey>
YAJVCLBVTHLTQX-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C2=CC(=C(O)C=C2)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H16O9

> <Major_Isotope_Mass>
328.079432092

> <ALogP>
-0.012300000000000436

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00370

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxy-m-toluic acid

> <Precursor_SMILES>
CC1=C(O)C=CC(=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11)

> <Precursor_InChIKey>
LTFHNKUKQYVHDX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
152.0473

$$$$
BTM00371
  CDK     09212211122D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -3.8981    1.0804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    3.3302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.1702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970   -1.1706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.4204    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    0.7285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341    0.7288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  6 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H8O6S/c1-5-4-6(8(9)10)2-3-7(5)14-15(11,12)13/h2-4H,1H3,(H,9,10)(H,11,12,13)

> <InChIKey>
IPHLELVCALRCJH-UHFFFAOYSA-N

> <SMILES>
O=C(O)C1=CC(=C(OS(O)(=O)=O)C=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H8O6S

> <Major_Isotope_Mass>
232.00415897599999

> <ALogP>
1.3970999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00371

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxy-m-toluic acid

> <Precursor_SMILES>
CC1=C(O)C=CC(=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11)

> <Precursor_InChIKey>
LTFHNKUKQYVHDX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
152.0473

$$$$
BTM00372
  CDK     09212211122D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -3.8981    1.0804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.1702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1963    6.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974    5.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5982    6.3302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976    4.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    3.3302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  3  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H11NO4/c1-6-4-7(2-3-8(6)12)10(15)11-5-9(13)14/h2-4,12H,5H2,1H3,(H,11,15)(H,13,14)

> <InChIKey>
TWASHPZWJBUGON-UHFFFAOYSA-N

> <SMILES>
O=C(C1=CC(=C(O)C=C1)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H11NO4

> <Major_Isotope_Mass>
209.068807832

> <ALogP>
0.9532999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00372

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxy-m-toluic acid

> <Precursor_SMILES>
CC1=C(O)C=CC(=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11)

> <Precursor_InChIKey>
LTFHNKUKQYVHDX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
152.0473

$$$$
BTM00373
  CDK     09212211122D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -5.1429    0.0492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9912   -1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1142   -2.4406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4964   -3.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2443   -5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0117   -3.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6985   -2.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3279   -1.5799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0094   -4.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5811   -2.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5860   -3.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0529   -2.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5150   -1.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5101   -0.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0432   -0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148   -2.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2689   -3.9725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0584   -4.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3051   -4.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128   -5.1487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765   -2.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511   -2.1627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2488   -1.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123   -0.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213   -6.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9887   -7.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5941   -6.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  3 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 10 15  1  0  0  0  0 
 16  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H20N2O8/c1-8-13(15(23)19(18(8)2)9-6-4-3-5-7-9)26-17-12(22)10(20)11(21)14(27-17)16(24)25/h3-7,10-12,14,17,20-22H,1-2H3,(H,24,25)

> <InChIKey>
XVEWXARTQXMHQC-UHFFFAOYSA-N

> <SMILES>
O=C1N(N(C)C(=C1OC2OC(C(O)C(O)C2O)C(O)=O)C)C3=CC=CC=C3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H20N2O8

> <Major_Isotope_Mass>
380.1219656

> <ALogP>
1.0933000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00373

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxyantipyrine

> <Precursor_SMILES>
CN1N(C(=O)C(O)=C1C)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C11H12N2O2/c1-8-10(14)11(15)13(12(8)2)9-6-4-3-5-7-9/h3-7,14H,1-2H3

> <Precursor_InChIKey>
SKVPTPMWXJSBTF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
204.0898

$$$$
BTM00374
  CDK     09212211122D

 32 34  0  0  1  0  0  0  0  0999 V2000
    2.5857    7.7744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2841    8.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2794   10.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0222   10.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3191   10.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6207   10.7565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3144    8.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128    7.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5760   10.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    8.5289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1838    7.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4807    8.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7823    7.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    6.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4901    5.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1885    6.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8770   10.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1734   10.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1683   12.2834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4647   13.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9172   10.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9172    8.4838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2115    7.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5070    8.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7987    7.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5256    9.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8322   10.7025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2127   10.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2239   12.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2009    6.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4946    5.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8966    5.4833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  3  9  1  0  0  0  0 
 10  1  1  6  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 11 16  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 21  6  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C23H29NO8/c1-13-12-15(30-23-20(27)18(25)19(26)21(32-23)22(28)29)8-9-16(13)31-17(10-11-24-2)14-6-4-3-5-7-14/h3-9,12,17-21,23-27H,10-11H2,1-2H3,(H,28,29)/t17-,18?,19?,20?,21?,23?/m1/s1

> <InChIKey>
DJWNPJFKTPNTAE-BBEXFNLESA-N

> <SMILES>
O(C1=C(C=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1)C)[C@@H](C3=CC=CC=C3)CCNC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C23H29NO8

> <Major_Isotope_Mass>
447.189316888

> <ALogP>
1.412

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00374

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxyatomoxetine

> <Precursor_SMILES>
CNCC[C@@H](OC1=C(C)C=C(O)C=C1)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C17H21NO2/c1-13-12-15(19)8-9-16(13)20-17(10-11-18-2)14-6-4-3-5-7-14/h3-9,12,17-19H,10-11H2,1-2H3/t17-/m1/s1

> <Precursor_InChIKey>
PPXQPRLGNSJNJM-QGZVFWFLSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
271.1572

$$$$
BTM00375
  CDK     09212211122D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.3618    6.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346    6.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810    6.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5546    6.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5618    4.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8681    3.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1597    4.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4660    3.8681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2954    3.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9418    4.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634    6.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6739    4.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734    3.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2638    4.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5608    3.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2720    6.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5735    6.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    6.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9547    8.3215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9732    2.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2721    1.5573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6740    1.5577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  2 10  1  0  0  0  0 
 11  1  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H18O8/c15-6-5-7-1-3-8(4-2-7)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h1-4,9-12,14-18H,5-6H2,(H,19,20)

> <InChIKey>
HEIHXCBRTPYOMU-UHFFFAOYSA-N

> <SMILES>
O(C1=CC=C(CCO)C=C1)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H18O8

> <Major_Isotope_Mass>
314.10016753599996

> <ALogP>
-0.4610999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00375

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxybenzeneethanol

> <Precursor_SMILES>
OCCC1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2

> <Precursor_InChIKey>
YCCILVSKPBXVIP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
138.0680

$$$$
BTM00376
  CDK     09212211122D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.6324    0.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396    0.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104    0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2804    0.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2804   -1.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5831   -2.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5905   -3.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8932   -4.4159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104   -2.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396   -1.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9128    3.0926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    2.3319    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0954    3.7372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1450    2.0593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  2 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H10O5S/c9-6-5-7-1-3-8(4-2-7)13-14(10,11)12/h1-4,9H,5-6H2,(H,10,11,12)

> <InChIKey>
VCRXMIQBQGCAAL-UHFFFAOYSA-N

> <SMILES>
O(C1=CC=C(CCO)C=C1)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H10O5S

> <Major_Isotope_Mass>
218.02489442

> <ALogP>
0.9482999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00376

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxybenzeneethanol

> <Precursor_SMILES>
OCCC1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2

> <Precursor_InChIKey>
YCCILVSKPBXVIP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
138.0680

$$$$
BTM00377
  CDK     09212211122D

 14 14  0  0  0  0  0  0  0  0999 V2000
    5.2229    6.6492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301    5.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5801    6.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3101    5.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3101    4.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3027    1.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5801    3.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301    4.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128   -0.8422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101   -0.0986    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8040   -1.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1684    0.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  2 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H10O5S/c9-8-3-1-7(2-4-8)5-6-13-14(10,11)12/h1-4,9H,5-6H2,(H,10,11,12)

> <InChIKey>
WAHRPIOZGIFXJL-UHFFFAOYSA-N

> <SMILES>
OC1=CC=C(CCOS(O)(=O)=O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H10O5S

> <Major_Isotope_Mass>
218.02489442

> <ALogP>
1.2922999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00377

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxybenzeneethanol

> <Precursor_SMILES>
OCCC1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2

> <Precursor_InChIKey>
YCCILVSKPBXVIP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
138.0680

$$$$
BTM00378
  CDK     09212211122D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -5.6232    4.2428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8606    5.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5979    6.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3607    5.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6045    6.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1295    6.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3418    5.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1582    5.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0980    4.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420    4.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627    2.8832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127    1.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4027    1.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1492    0.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1627    2.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6627    2.8782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4027    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1535    5.5018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625    0.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123   -1.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3375    0.2845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
 11  8  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H14O9/c14-7-8(15)10(12(19)20)22-13(9(7)16)21-6-3-1-5(2-4-6)11(17)18/h1-4,7-10,13-16H,(H,17,18)(H,19,20)

> <InChIKey>
DKNOHNCMCYDVLT-UHFFFAOYSA-N

> <SMILES>
O=C(O)C1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H14O9

> <Major_Isotope_Mass>
314.063782028

> <ALogP>
-0.4985000000000007

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00378

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxybenzoic acid

> <Precursor_SMILES>
OC(=O)C1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)

> <Precursor_InChIKey>
FJKROLUGYXJWQN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
138.0316

$$$$
BTM00379
  CDK     09212211122D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.5837   -0.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821    0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2769    1.8179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143   -0.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018   -1.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2655   -2.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6217   -1.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6342   -0.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906    0.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734    2.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934    1.8223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1934    2.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1934    4.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4944    4.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934    4.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    6.3223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734    4.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748    4.8131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4923    1.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7914    2.5719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4920    0.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  3 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H14O9/c14-6-3-1-5(2-4-6)12(20)22-13-9(17)7(15)8(16)10(21-13)11(18)19/h1-4,7-10,13-17H,(H,18,19)

> <InChIKey>
UDDPEWPRKBWBMA-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C2=CC=C(O)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H14O9

> <Major_Isotope_Mass>
314.063782028

> <ALogP>
-0.4985000000000007

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00379

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxybenzoic acid

> <Precursor_SMILES>
OC(=O)C1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)

> <Precursor_InChIKey>
FJKROLUGYXJWQN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
138.0316

$$$$
BTM00380
  CDK     09212211122D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -5.2108    0.7242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9155   -0.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9228   -1.5321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6127    0.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6127    2.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427    2.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073    2.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001    2.9721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073    0.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427   -0.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8980    2.9936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052    2.2329    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506    1.0759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5789    1.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H6O6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,8,9)(H,10,11,12)

> <InChIKey>
RJTYSXVYCZAUHE-UHFFFAOYSA-N

> <SMILES>
O=C(O)C1=CC=C(OS(O)(=O)=O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H6O6S

> <Major_Isotope_Mass>
217.988508912

> <ALogP>
0.9108999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00380

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxybenzoic acid

> <Precursor_SMILES>
OC(=O)C1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)

> <Precursor_InChIKey>
FJKROLUGYXJWQN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
138.0316

$$$$
BTM00381
  CDK     09212211122D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.3112    5.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3039    3.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992    2.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982    3.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    3.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2082    1.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5134    0.7245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9092    0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847    1.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8922    3.7647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969    3.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043    1.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2942    3.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011    2.9956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  3  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)

> <InChIKey>
ZMHLUFWWWPBTIU-UHFFFAOYSA-N

> <SMILES>
O=C(C1=CC=C(O)C=C1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H9NO4

> <Major_Isotope_Mass>
195.05315776799998

> <ALogP>
0.46709999999999974

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00381

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxybenzoic acid

> <Precursor_SMILES>
OC(=O)C1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)

> <Precursor_InChIKey>
FJKROLUGYXJWQN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
138.0316

$$$$
BTM00382
  CDK     09212211122D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -5.6232    4.2428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8606    5.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5979    6.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3607    5.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6045    6.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1295    6.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3418    5.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1582    5.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0980    4.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420    4.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123   -1.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625    0.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3375    0.2845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127    1.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627    2.8832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4027    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1535    5.5018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1627    2.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6627    2.8782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4027    1.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1492    0.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  4 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H20O9/c14-7-8(15)10(12(19)20)22-13(9(7)16)21-6-3-1-5(2-4-6)11(17)18/h5-10,13-16H,1-4H2,(H,17,18)(H,19,20)

> <InChIKey>
WMSIEKMVIQIONY-UHFFFAOYSA-N

> <SMILES>
O=C(O)C1CCC(OC2OC(C(O)=O)C(C(C2O)O)O)CC1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H20O9

> <Major_Isotope_Mass>
320.11073222

> <ALogP>
-2.6047

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00382

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxycyclohexanecarboxylic acid

> <Precursor_SMILES>
OC1CCC(CC1)C(O)=O

> <Precursor_InChI>
InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)

> <Precursor_InChIKey>
HCFRWBBJISAZNK-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
144.0786

$$$$
BTM00383
  CDK     09212211122D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.5837   -0.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821    0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2769    1.8179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143   -0.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018   -1.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2655   -2.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6217   -1.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6342   -0.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906    0.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734    2.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934    1.8223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1934    2.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1934    4.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4944    4.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934    4.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    6.3223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734    4.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748    4.8131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4923    1.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7914    2.5719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4920    0.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  4 10  1  0  0  0  0 
 11  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H20O9/c14-6-3-1-5(2-4-6)12(20)22-13-9(17)7(15)8(16)10(21-13)11(18)19/h5-10,13-17H,1-4H2,(H,18,19)

> <InChIKey>
PMVOGMZFDXKJMO-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C2CCC(O)CC2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H20O9

> <Major_Isotope_Mass>
320.11073222

> <ALogP>
-2.7622000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00383

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxycyclohexanecarboxylic acid

> <Precursor_SMILES>
OC1CCC(CC1)C(O)=O

> <Precursor_InChI>
InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)

> <Precursor_InChIKey>
HCFRWBBJISAZNK-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
144.0786

$$$$
BTM00384
  CDK     09212211122D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -5.2108    0.7242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9155   -0.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9228   -1.5321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6127    0.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6127    2.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427    2.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073    2.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001    2.9721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073    0.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427   -0.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8980    2.9936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052    2.2329    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506    1.0759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5789    1.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  4 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H12O6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h5-6H,1-4H2,(H,8,9)(H,10,11,12)

> <InChIKey>
CECVEIHZOMFXMG-UHFFFAOYSA-N

> <SMILES>
O=C(O)C1CCC(OS(O)(=O)=O)CC1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H12O6S

> <Major_Isotope_Mass>
224.03545910399998

> <ALogP>
-1.0088000000000013

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00384

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxycyclohexanecarboxylic acid

> <Precursor_SMILES>
OC1CCC(CC1)C(O)=O

> <Precursor_InChI>
InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)

> <Precursor_InChIKey>
HCFRWBBJISAZNK-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
144.0786

$$$$
BTM00385
  CDK     09212211122D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.3112    5.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3039    3.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992    2.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982    3.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    3.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2082    1.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5134    0.7245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9092    0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847    1.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8922    3.7647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969    3.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043    1.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2942    3.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011    2.9956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  3  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H15NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h6-7,11H,1-5H2,(H,10,14)(H,12,13)

> <InChIKey>
ILFOWWCFCKHWIS-UHFFFAOYSA-N

> <SMILES>
O=C(C1CCC(O)CC1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H15NO4

> <Major_Isotope_Mass>
201.10010796

> <ALogP>
-1.7966000000000006

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00385

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxycyclohexanecarboxylic acid

> <Precursor_SMILES>
OC1CCC(CC1)C(O)=O

> <Precursor_InChI>
InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)

> <Precursor_InChIKey>
HCFRWBBJISAZNK-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
144.0786

$$$$
BTM00386
  CDK     09212211122D

 33 37  0  0  1  0  0  0  0  0999 V2000
    4.1153    3.8260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200    1.9400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2200    0.4400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9200   -0.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3800    0.4400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6800   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800   -4.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5789   -2.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500   -0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    3.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1767   -4.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1709   -2.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4866   -1.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7905   -2.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4734   -0.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7679    0.4799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1806    0.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8836   -0.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8781   -1.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1754    1.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4719    2.7173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8738    2.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  7 14  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  5 16  1  6  0  0  0 
  6 17  1  1  0  0  0 
 17 18  1  0  0  0  0 
  3 18  1  0  0  0  0 
  4 19  1  1  0  0  0 
 19 20  1  0  0  0  0 
  2 20  1  0  0  0  0 
  3 21  1  1  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 12  1  0  0  0  0 
 28 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H30O9/c1-24-9-8-11-10-4-6-15(32-23-20(29)18(27)19(28)21(33-23)22(30)31)17(26)13(10)3-2-12(11)14(24)5-7-16(24)25/h4,6,11-12,14,18-21,23,26-29H,2-3,5,7-9H2,1H3,(H,30,31)/t11-,12-,14+,18?,19?,20?,21?,23?,24+/m1/s1

> <InChIKey>
QAOFTFHHOWYCDI-WFMCCULESA-N

> <SMILES>
O=C1[C@@]2([C@H]([C@H]3[C@@H](C4=C(C(O)=C(OC5OC(C(C(C5O)O)O)C(O)=O)C=C4)CC3)CC2)CC1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H30O9

> <Major_Isotope_Mass>
462.18898254

> <ALogP>
-0.00369999999999783

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00386

> <Reaction>
3-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0158

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxyestrone

> <Precursor_SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C(O)=C(O)C=C3

> <Precursor_InChI>
InChI=1S/C18H22O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,19,21H,2-3,5,7-9H2,1H3/t11-,12-,14+,18+/m1/s1

> <Precursor_InChIKey>
XQZVQQZZOVBNLU-QDTBLXIISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
286.1568

$$$$
BTM00387
  CDK     09212211122D

 25 28  0  0  1  0  0  0  0  0999 V2000
    4.1153    3.8260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200    1.9400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2200    0.4400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9200   -0.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3800    0.4400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6800   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800   -4.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5789   -2.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500   -0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    3.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1770   -2.5606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8781   -1.8104    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9141   -0.6612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8424   -0.6615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  7 14  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  5 16  1  6  0  0  0 
  6 17  1  1  0  0  0 
 17 18  1  0  0  0  0 
  3 18  1  0  0  0  0 
  4 19  1  1  0  0  0 
 19 20  1  0  0  0  0 
  2 20  1  0  0  0  0 
  3 21  1  1  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  2  0  0  0  0 
 23 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H22O6S/c1-18-9-8-11-10-4-6-15(24-25(21,22)23)17(20)13(10)3-2-12(11)14(18)5-7-16(18)19/h4,6,11-12,14,20H,2-3,5,7-9H2,1H3,(H,21,22,23)/t11-,12-,14+,18+/m1/s1

> <InChIKey>
QIJNCQNMZUTUIF-QDTBLXIISA-N

> <SMILES>
O=C1[C@@]2([C@H]([C@H]3[C@@H](C4=C(C(O)=C(OS(O)(=O)=O)C=C4)CC3)CC2)CC1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H22O6S

> <Major_Isotope_Mass>
366.1137094239999

> <ALogP>
1.4056999999999993

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00387

> <Reaction>
3-O-Sulfation of phenolic hydroxysteroid

> <Reaction_ID>
BTMR0512

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxyestrone

> <Precursor_SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C(O)=C(O)C=C3

> <Precursor_InChI>
InChI=1S/C18H22O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,19,21H,2-3,5,7-9H2,1H3/t11-,12-,14+,18+/m1/s1

> <Precursor_InChIKey>
XQZVQQZZOVBNLU-QDTBLXIISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
286.1568

$$$$
BTM00388
  CDK     09212211122D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.6174    6.6420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6028    5.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8945    4.3794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2008    5.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925    4.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779    2.8543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7987    5.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2966    4.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894    2.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158    2.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6694    2.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270    2.1628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6766    4.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302    5.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9287    2.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9391    4.4265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2387    5.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5290    4.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8260    5.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5372    2.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8387    2.1808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2190    2.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199    0.6633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2384    6.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5373    7.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393    7.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
 15 12  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H17NO10/c17-8(18)5-16-13(22)6-1-3-7(4-2-6)25-15-11(21)9(19)10(20)12(26-15)14(23)24/h1-4,9-12,15,19-21H,5H2,(H,16,22)(H,17,18)(H,23,24)

> <InChIKey>
LMLVLKAHMMYVIO-UHFFFAOYSA-N

> <SMILES>
O=C(NCC(=O)O)C1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H17NO10

> <Major_Isotope_Mass>
371.085245744

> <ALogP>
-1.3351000000000006

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00388

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
BTM00381

> <Precursor_SMILES>
O=C(C1=CC=C(O)C=C1)NCC(O)=O

> <Precursor_InChI>
InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)

> <Precursor_InChIKey>
ZMHLUFWWWPBTIU-UHFFFAOYSA-N

> <Precursor_ALogP>
0.46709999999999974

> <Precursor_Major_Isotope_Mass>
195.05315776799998

$$$$
BTM00389
  CDK     09212211122D

 18 18  0  0  0  0  0  0  0  0999 V2000
   -0.9071    3.6147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9145    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2172    1.3711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5125    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8152    1.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8226   -0.1161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1105    2.1403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809    1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6799    2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644    1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899   -0.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2951   -0.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6909   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3664   -0.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8931   -0.8785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879   -0.1393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5426    1.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6143    1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  2  0  0  0  0 
 16 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H9NO7S/c11-8(12)5-10-9(13)6-1-3-7(4-2-6)17-18(14,15)16/h1-4H,5H2,(H,10,13)(H,11,12)(H,14,15,16)

> <InChIKey>
LNRQNKYUPKHWHZ-UHFFFAOYSA-N

> <SMILES>
O=C(NCC(=O)O)C1=CC=C(OS(O)(=O)=O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H9NO7S

> <Major_Isotope_Mass>
275.009972628

> <ALogP>
0.07429999999999976

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00389

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
BTM00381

> <Precursor_SMILES>
O=C(C1=CC=C(O)C=C1)NCC(O)=O

> <Precursor_InChI>
InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)

> <Precursor_InChIKey>
ZMHLUFWWWPBTIU-UHFFFAOYSA-N

> <Precursor_ALogP>
0.46709999999999974

> <Precursor_Major_Isotope_Mass>
195.05315776799998

$$$$
BTM00390
  CDK     09212211122D

 18 18  0  0  0  0  0  0  0  0999 V2000
    4.8808    6.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8734    5.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707    4.6654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754    5.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9726    4.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9653    3.1783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1687    4.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4678    5.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7523    4.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7778    3.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0830    2.3944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4787    2.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    3.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2234    4.7038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9207    5.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9134    6.9474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6254    4.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3227    5.4346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  7 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  5  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H12N2O5/c14-8-3-1-7(2-4-8)11(18)13-5-9(15)12-6-10(16)17/h1-4,14H,5-6H2,(H,12,15)(H,13,18)(H,16,17)

> <InChIKey>
IKVRQTRPCFPYIX-UHFFFAOYSA-N

> <SMILES>
O=C(NCC(=O)NCC(O)=O)C1=CC=C(O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H12N2O5

> <Major_Isotope_Mass>
252.07462148399998

> <ALogP>
-0.3695000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00390

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
BTM00381

> <Precursor_SMILES>
O=C(C1=CC=C(O)C=C1)NCC(O)=O

> <Precursor_InChI>
InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)

> <Precursor_InChIKey>
ZMHLUFWWWPBTIU-UHFFFAOYSA-N

> <Precursor_ALogP>
0.46709999999999974

> <Precursor_Major_Isotope_Mass>
195.05315776799998

$$$$
BTM00391
  CDK     09212211122D

 30 32  0  0  0  0  0  0  0  0999 V2000
  -12.6262   -4.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3273   -3.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0273   -4.6168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7273   -3.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4284   -4.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7273   -2.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2501   -2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2917   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8355   -1.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2762   -3.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957   -3.3880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2346   -4.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7523   -4.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2146   -0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1790    0.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0273   -1.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3273   -2.3668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0273   -0.1168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8468   -2.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3475   -2.4648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6062   -1.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0829    0.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0389    1.2450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4012    0.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9234    1.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3702   -0.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8497   -0.5843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0859   -1.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0389   -0.3938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125   -2.9567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  7 13  1  0  0  0  0 
  6 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  6 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  2 17  1  0  0  0  0 
 16 18  2  0  0  0  0 
 19 11  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H20N2O10/c1-2-18(15(26)19-17(28)20-16(18)27)7-3-5-8(6-4-7)29-14-11(23)9(21)10(22)12(30-14)13(24)25/h3-6,9-12,14,21-23H,2H2,1H3,(H,24,25)(H2,19,20,26,27,28)

> <InChIKey>
RQTUXVFRLKPUJG-UHFFFAOYSA-N

> <SMILES>
O=C1NC(=O)C(C2=CC=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2)(CC)C(N1)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H20N2O10

> <Major_Isotope_Mass>
424.11179484

> <ALogP>
-1.2056000000000002

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00391

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxyphenobarbital

> <Precursor_SMILES>
CCC1(C(=O)NC(=O)NC1=O)C1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C12H12N2O4/c1-2-12(7-3-5-8(15)6-4-7)9(16)13-11(18)14-10(12)17/h3-6,15H,2H2,1H3,(H2,13,14,16,17,18)

> <Precursor_InChIKey>
IEPXMKJNWPXDBP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
248.0797

$$$$
BTM00392
  CDK     09212211122D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -9.2210   -3.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9221   -2.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6221   -3.0583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3221   -2.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0232   -3.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3221   -0.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8449   -1.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865    0.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303   -0.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710   -1.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6095   -1.8295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294   -2.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3471   -2.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8094    0.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7738    1.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6221   -0.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9221   -0.8083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6221    1.4417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0389   -0.9086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5584   -0.6678    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0526    0.7485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495    0.0649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  7 13  1  0  0  0  0 
  6 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  6 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  2 17  1  0  0  0  0 
 16 18  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  2  0  0  0  0 
 20 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H12N2O7S/c1-2-12(9(15)13-11(17)14-10(12)16)7-3-5-8(6-4-7)21-22(18,19)20/h3-6H,2H2,1H3,(H,18,19,20)(H2,13,14,15,16,17)

> <InChIKey>
SBVMQBDFNZJWGL-UHFFFAOYSA-N

> <SMILES>
O=C1NC(=O)C(C2=CC=C(OS(O)(=O)=O)C=C2)(CC)C(N1)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H12N2O7S

> <Major_Isotope_Mass>
328.03652172399995

> <ALogP>
0.20379999999999915

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00392

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxyphenobarbital

> <Precursor_SMILES>
CCC1(C(=O)NC(=O)NC1=O)C1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C12H12N2O4/c1-2-12(7-3-5-8(15)6-4-7)9(16)13-11(18)14-10(12)17/h3-6,15H,2H2,1H3,(H2,13,14,16,17,18)

> <Precursor_InChIKey>
IEPXMKJNWPXDBP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
248.0797

$$$$
BTM00393
  CDK     09212211122D

 25 26  0  0  0  0  0  0  0  0999 V2000
   -6.0814    6.0219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3188    7.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0562    8.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8189    7.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0563    8.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0816    5.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816    5.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8254    7.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495    7.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4373    5.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    5.9579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811    4.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8629    4.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6917    4.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417    3.3414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6917    2.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1817    2.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9282    0.7403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9417    3.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4417    3.3364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1817    4.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9325    5.9600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415    0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6913   -0.5567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4415    0.7427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  7 13  1  0  0  0  0 
 14 11  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H16O10/c16-8(13(20)21)5-6-1-3-7(4-2-6)24-15-11(19)9(17)10(18)12(25-15)14(22)23/h1-4,9-12,15,17-19H,5H2,(H,20,21)(H,22,23)

> <InChIKey>
LGGZENKBOJTSST-UHFFFAOYSA-N

> <SMILES>
O=C(O)C(=O)CC1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H16O10

> <Major_Isotope_Mass>
356.07434671199997

> <ALogP>
-0.7367999999999991

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00393

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxyphenylpyruvic acid

> <Precursor_SMILES>
OC(=O)C(=O)CC1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)

> <Precursor_InChIKey>
KKADPXVIOXHVKN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0422

$$$$
BTM00394
  CDK     09212211122D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.8750    1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734    2.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682    4.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2769    1.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0247    2.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821    0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143   -0.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018   -1.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2655   -2.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6217   -1.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6342   -0.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906    0.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1846    4.0768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846    6.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7857    7.0633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1846    7.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1896    8.5768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646    6.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5660    7.0676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7835    4.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0827    4.8264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7833    2.5766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  7 13  1  0  0  0  0 
 14  3  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H16O10/c16-7-3-1-6(2-4-7)5-8(17)14(23)25-15-11(20)9(18)10(19)12(24-15)13(21)22/h1-4,9-12,15-16,18-20H,5H2,(H,21,22)

> <InChIKey>
QKRHJOUKLLLOIO-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C(=O)CC2=CC=C(O)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H16O10

> <Major_Isotope_Mass>
356.07434671199997

> <ALogP>
-0.7367999999999991

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00394

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxyphenylpyruvic acid

> <Precursor_SMILES>
OC(=O)C(=O)CC1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)

> <Precursor_InChIKey>
KKADPXVIOXHVKN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0422

$$$$
BTM00395
  CDK     09212211122D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -3.8437    3.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8511    1.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1538    0.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5558    0.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5632   -0.6898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2531    1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0423    0.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413    1.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6258    0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6513   -0.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9565   -1.4608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523   -1.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278   -0.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5545   -1.4394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2493   -0.7001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2040    0.4568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2757    0.4409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  7 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H8O7S/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4H,5H2,(H,11,12)(H,13,14,15)

> <InChIKey>
RYDYTXAKQCQRAZ-UHFFFAOYSA-N

> <SMILES>
O=C(O)C(=O)CC1=CC=C(OS(O)(=O)=O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H8O7S

> <Major_Isotope_Mass>
259.999073596

> <ALogP>
0.6725999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00395

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxyphenylpyruvic acid

> <Precursor_SMILES>
OC(=O)C(=O)CC1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)

> <Precursor_InChIKey>
KKADPXVIOXHVKN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0422

$$$$
BTM00396
  CDK     09212211122D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.6673    6.3673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    4.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9552    4.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478    2.6110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2579    4.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5533    4.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8523    4.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1368    4.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1623    2.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4675    1.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633    1.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5387    2.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5362    4.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2409    4.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2483    2.6365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9382    4.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428    4.1237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  6 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H11NO5/c13-8-3-1-7(2-4-8)5-9(14)11(17)12-6-10(15)16/h1-4,13H,5-6H2,(H,12,17)(H,15,16)

> <InChIKey>
GPXQUQCMOMGDCW-UHFFFAOYSA-N

> <SMILES>
O=C(C(=O)CC1=CC=C(O)C=C1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H11NO5

> <Major_Isotope_Mass>
237.063722452

> <ALogP>
0.22879999999999978

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00396

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxyphenylpyruvic acid

> <Precursor_SMILES>
OC(=O)C(=O)CC1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)

> <Precursor_InChIKey>
KKADPXVIOXHVKN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0422

$$$$
BTM00397
  CDK     09212211122D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.6156    0.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6214   -0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9234   -1.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3254   -1.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1733   -2.7575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999   -3.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499   -1.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9633   -0.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5412   -1.6028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2126   -4.8955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3210   -3.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9197   -2.3140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8305   -3.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9382   -2.6517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -2.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335   -4.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569   -4.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7402   -5.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458   -6.7793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2355   -5.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1303   -6.4284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  4  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  9  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H17NO9/c13-5-6(14)8(10(18)19)21-11(7(5)15)20-3-1-4(9(16)17)12-2-3/h3-8,11-15H,1-2H2,(H,16,17)(H,18,19)

> <InChIKey>
KGGRNJUKIPLAPW-UHFFFAOYSA-N

> <SMILES>
O=C(O)C1NCC(C1)OC2OC(C(O)=O)C(C(C2O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H17NO9

> <Major_Isotope_Mass>
307.090331124

> <ALogP>
-3.2491000000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00397

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxyproline

> <Precursor_SMILES>
OC1CNC(C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)

> <Precursor_InChIKey>
PMMYEEVYMWASQN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
131.0582

$$$$
BTM00398
  CDK     09212211122D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -3.1989   -3.6672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2048   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5068   -1.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9088   -1.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7567    0.0845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2832    0.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4668   -0.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467   -2.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9578   -1.0703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361   -0.0246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8451    0.1391    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2652    1.5791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.8029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  4  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  2  0  0  0  0 
 11  9  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H9NO6S/c7-5(8)4-1-3(2-6-4)12-13(9,10)11/h3-4,6H,1-2H2,(H,7,8)(H,9,10,11)

> <InChIKey>
YCNRMMKKUGDAMD-UHFFFAOYSA-N

> <SMILES>
O=C(O)C1NCC(C1)OS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H9NO6S

> <Major_Isotope_Mass>
211.01505800799998

> <ALogP>
-1.6532

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00398

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxyproline

> <Precursor_SMILES>
OC1CNC(C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)

> <Precursor_InChIKey>
PMMYEEVYMWASQN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
131.0582

$$$$
BTM00399
  CDK     09212211122D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.3530    0.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0979    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5979    1.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4779    2.5429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9079    2.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9079    0.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4779    0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1173   -0.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4123    3.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123    3.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674    5.2052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1572    2.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3428    2.6130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  3  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H12N2O4/c10-4-1-5(8-2-4)7(13)9-3-6(11)12/h4-5,8,10H,1-3H2,(H,9,13)(H,11,12)

> <InChIKey>
WFDSWNXTPKLLOT-UHFFFAOYSA-N

> <SMILES>
O=C(C1NCC(C1)O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H12N2O4

> <Major_Isotope_Mass>
188.079706864

> <ALogP>
-2.441

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00399

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxyproline

> <Precursor_SMILES>
OC1CNC(C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)

> <Precursor_InChIKey>
PMMYEEVYMWASQN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
131.0582

$$$$
BTM00400
  CDK     09212211122D

 35 36  0  0  1  0  0  0  0  0999 V2000
   -6.5281   10.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5234    8.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8201    7.7627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2220    7.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9253    8.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6240    7.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3273    8.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0259    7.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2708    8.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5722    7.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8688    8.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1702    7.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4678    8.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7702    7.8119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0667    8.5664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7752    6.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4776    5.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1752    6.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6971    6.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6671    4.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4628   10.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2661   10.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9300   10.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9770    3.3017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6780    4.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3789    3.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6783    5.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3788    6.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3683    7.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6587    8.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6596   10.0659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9768    7.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2783    8.5484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9687    6.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2657    5.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  1  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 21  1  0  0  0  0 
  9 22  1  0  0  0  0 
  5 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 15  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H36O9/c1-14(7-6-8-15(2)13-19(27)28)9-10-17-16(3)18(11-12-26(17,4)5)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h6-10,13,18,20-23,25,29-31H,11-12H2,1-5H3,(H,27,28)(H,32,33)/b8-6+,10-9+,14-7+,15-13+/t18-,20?,21?,22?,23?,25?/m0/s1

> <InChIKey>
LVCMXFSJTNPFHH-PLJWWHCOSA-N

> <SMILES>
O=C(O)/C=C(/C=C/C=C(/C=C/C1=C([C@@H](OC2OC(C(O)=O)C(C(C2O)O)O)CCC1(C)C)C)\C)\C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H36O9

> <Major_Isotope_Mass>
492.235932732

> <ALogP>
1.669300000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00400

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxyretinoic acid

> <Precursor_SMILES>
C\C(\C=C\C1=C(C)C(O)CCC1(C)C)=C/C=C/C(/C)=C/C(O)=O

> <Precursor_InChI>
InChI=1S/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13,18,21H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+,15-13+/t18-/m0/s1

> <Precursor_InChIKey>
KGUMXGDKXYTTEY-CJJLNRCZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
316.2038

$$$$
BTM00401
  CDK     09212211122D

 35 36  0  0  1  0  0  0  0  0999 V2000
    7.7776    6.3132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7724    7.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0688    8.5676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4708    8.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1743    7.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8727    8.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5763    7.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2746    8.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0218    7.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234    8.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6199    7.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215    8.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2188    7.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5215    8.5134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8177    7.7585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5269   10.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2296   10.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9269   10.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4487    9.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4193   11.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2134    6.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166    6.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    6.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3704    7.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3809    6.3040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6804    5.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9708    6.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2678    5.5446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9790    7.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2805    8.5497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6608    8.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6617   10.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6802    4.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9791    3.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3810    3.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  1  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 21  1  0  0  0  0 
  9 22  1  0  0  0  0 
  5 23  1  0  0  0  0 
 24  3  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 26 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H36O9/c1-14(9-10-17-16(3)18(27)11-12-26(17,4)5)7-6-8-15(2)13-19(28)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h6-10,13,18,20-23,25,27,29-31H,11-12H2,1-5H3,(H,32,33)/b8-6+,10-9+,14-7+,15-13+/t18-,20?,21?,22?,23?,25?/m0/s1

> <InChIKey>
IAZWFDGXIYKBMX-PLJWWHCOSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)/C=C(/C=C/C=C(/C=C/C2=C([C@@H](O)CCC2(C)C)C)\C)\C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H36O9

> <Major_Isotope_Mass>
492.235932732

> <ALogP>
1.511800000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00401

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxyretinoic acid

> <Precursor_SMILES>
C\C(\C=C\C1=C(C)C(O)CCC1(C)C)=C/C=C/C(/C)=C/C(O)=O

> <Precursor_InChI>
InChI=1S/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13,18,21H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+,15-13+/t18-/m0/s1

> <Precursor_InChIKey>
KGUMXGDKXYTTEY-CJJLNRCZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
316.2038

$$$$
BTM00402
  CDK     09212211122D

 27 27  0  0  1  0  0  0  0  0999 V2000
  -12.9910    3.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9912    1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2904    0.7521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6923    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3931    1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0942    0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7951    1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7772   -0.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8127   -2.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1968    3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3929    3.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970    1.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    0.7504    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -0.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624   -0.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  1  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 21  1  0  0  0  0 
  9 22  1  0  0  0  0 
  5 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  2  0  0  0  0 
 25 15  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H28O6S/c1-14(7-6-8-15(2)13-19(21)22)9-10-17-16(3)18(26-27(23,24)25)11-12-20(17,4)5/h6-10,13,18H,11-12H2,1-5H3,(H,21,22)(H,23,24,25)/b8-6+,10-9+,14-7+,15-13+/t18-/m0/s1

> <InChIKey>
HJXRCOAHEDDMTL-CJJLNRCZSA-N

> <SMILES>
O=C(O)/C=C(/C=C/C=C(/C=C/C1=C([C@@H](OS(O)(=O)=O)CCC1(C)C)C)\C)\C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H28O6S

> <Major_Isotope_Mass>
396.160659616

> <ALogP>
3.2652000000000005

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00402

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxyretinoic acid

> <Precursor_SMILES>
C\C(\C=C\C1=C(C)C(O)CCC1(C)C)=C/C=C/C(/C)=C/C(O)=O

> <Precursor_InChI>
InChI=1S/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13,18,21H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+,15-13+/t18-/m0/s1

> <Precursor_InChIKey>
KGUMXGDKXYTTEY-CJJLNRCZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
316.2038

$$$$
BTM00403
  CDK     09212211122D

 27 27  0  0  1  0  0  0  0  0999 V2000
  -12.9910    3.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9912    1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6923    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3931    1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0942    0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7951    1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7772   -0.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8127   -2.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1968    3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3929    3.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1874    1.5027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8885    0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8887   -0.7475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5893    1.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2904    0.7521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  1  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 20  1  0  0  0  0 
  8 21  1  0  0  0  0 
  4 22  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H31NO4/c1-15(7-6-8-16(2)13-20(25)23-14-21(26)27)9-10-18-17(3)19(24)11-12-22(18,4)5/h6-10,13,19,24H,11-12,14H2,1-5H3,(H,23,25)(H,26,27)/b8-6+,10-9+,15-7+,16-13+/t19-/m0/s1

> <InChIKey>
JVBVLMNQNWOJMD-YFEKMHPZSA-N

> <SMILES>
O=C(/C=C(/C=C/C=C(/C=C/C1=C([C@@H](O)CCC1(C)C)C)\C)\C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H31NO4

> <Major_Isotope_Mass>
373.225308472

> <ALogP>
2.477399999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00403

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxyretinoic acid

> <Precursor_SMILES>
C\C(\C=C\C1=C(C)C(O)CCC1(C)C)=C/C=C/C(/C)=C/C(O)=O

> <Precursor_InChI>
InChI=1S/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13,18,21H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+,15-13+/t18-/m0/s1

> <Precursor_InChIKey>
KGUMXGDKXYTTEY-CJJLNRCZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
316.2038

$$$$
BTM00404
  CDK     09212211122D

 25 26  0  0  0  0  0  0  0  0999 V2000
    2.2437    4.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2489    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9525    2.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5505    2.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8470    3.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1486    2.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4413    3.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7318    2.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7702    1.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0816    0.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3680    1.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4775    0.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1464    1.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492    3.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596    4.9710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6592    5.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9495    4.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2465    5.7303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9577    3.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2592    2.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395    2.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6404    1.2078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589    7.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9578    7.9720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3598    7.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  4  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  6 13  1  0  0  0  0 
 14  3  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H18O9/c1-23-9-5-2-8(3-6-9)4-7-10(17)24-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-7,11-14,16,18-20H,1H3,(H,21,22)/b7-4+

> <InChIKey>
HDHRZZMWFJADNX-QPJJXVBHSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=CC2=CC=C(OC)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H18O9

> <Major_Isotope_Mass>
354.095082156

> <ALogP>
0.10429999999999992

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00404

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Methoxycinnamic acid

> <Precursor_SMILES>
COC1=CC=C(C=CC(O)=O)C=C1

> <Precursor_InChI>
InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)

> <Precursor_InChIKey>
AFDXODALSZRGIH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
178.0629

$$$$
BTM00405
  CDK     09212211122D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.9024   -0.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9098    1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6145    2.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118    1.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164    2.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2826    1.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5671    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5926    3.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8978    4.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1906    3.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2936    4.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310    3.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1059    1.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8106    2.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8180    3.7149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5079    1.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2125    2.2277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  4  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  8 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  5 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H13NO4/c1-17-10-5-2-9(3-6-10)4-7-11(14)13-8-12(15)16/h2-7H,8H2,1H3,(H,13,14)(H,15,16)/b7-4+

> <InChIKey>
IYPFFHQJOZXQGP-QPJJXVBHSA-N

> <SMILES>
O=C(C=CC1=CC=C(OC)C=C1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H13NO4

> <Major_Isotope_Mass>
235.084457896

> <ALogP>
1.0698999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00405

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Methoxycinnamic acid

> <Precursor_SMILES>
COC1=CC=C(C=CC(O)=O)C=C1

> <Precursor_InChI>
InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)

> <Precursor_InChIKey>
AFDXODALSZRGIH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
178.0629

$$$$
BTM00406
  CDK     09212211122D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -1.3265    1.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213    0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191   -0.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2772    0.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0132   -1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3095   -2.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6118   -1.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6177   -0.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301    2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2899    1.7847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899    2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899    4.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8910    4.7711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2899    4.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    6.2847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301    4.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3287    4.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8888    1.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880    2.5343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8886    0.2845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
 10  1  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H16O8/c1-5-2-3-6(14)7(4-5)20-13-10(17)8(15)9(16)11(21-13)12(18)19/h2-4,8-11,13-17H,1H3,(H,18,19)

> <InChIKey>
UQDOAPRFPPMAOO-UHFFFAOYSA-N

> <SMILES>
O(C1=C(O)C=CC(=C1)C)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H16O8

> <Major_Isotope_Mass>
300.084517472

> <ALogP>
0.23400000000000037

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00406

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Methylcatechol

> <Precursor_SMILES>
CC1=CC(O)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3

> <Precursor_InChIKey>
ZBCATMYQYDCTIZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
124.0524

$$$$
BTM00407
  CDK     09212211122D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -3.9081    1.7612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6066    1.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3144    3.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066    1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014   -0.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2936   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179    4.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021    3.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021    4.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021    5.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032    6.2609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021    6.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3071    7.7744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179    5.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165    6.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    3.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2002    4.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9008    1.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
 10  4  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H16O8/c1-5-2-3-7(6(14)4-5)20-13-10(17)8(15)9(16)11(21-13)12(18)19/h2-4,8-11,13-17H,1H3,(H,18,19)

> <InChIKey>
PLHZIQGSGAGOQO-UHFFFAOYSA-N

> <SMILES>
OC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=CC(=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H16O8

> <Major_Isotope_Mass>
300.084517472

> <ALogP>
0.23400000000000037

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00407

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Methylcatechol

> <Precursor_SMILES>
CC1=CC(O)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3

> <Precursor_InChIKey>
ZBCATMYQYDCTIZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
124.0524

$$$$
BTM00406
  CDK     09212211122D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -1.3265    1.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213    0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191   -0.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2772    0.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0132   -1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3095   -2.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6118   -1.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6177   -0.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301    2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2899    1.7847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899    2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899    4.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8910    4.7711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2899    4.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    6.2847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301    4.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3287    4.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8888    1.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880    2.5343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8886    0.2845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
 10  1  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H16O8/c1-5-2-3-6(14)7(4-5)20-13-10(17)8(15)9(16)11(21-13)12(18)19/h2-4,8-11,13-17H,1H3,(H,18,19)

> <InChIKey>
UQDOAPRFPPMAOO-UHFFFAOYSA-N

> <SMILES>
O(C1=C(O)C=CC(=C1)C)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H16O8

> <Major_Isotope_Mass>
300.084517472

> <ALogP>
0.23400000000000037

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00406

> <Reaction>
3-OH-Glucuronidation of a phenolic compound

> <Reaction_ID>
BTMR1231

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Methylcatechol

> <Precursor_SMILES>
CC1=CC(O)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3

> <Precursor_InChIKey>
ZBCATMYQYDCTIZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
124.0524

$$$$
BTM00408
  CDK     09212211122D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.0341    0.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    1.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    2.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0347    3.3574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6332    3.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9323    2.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318    1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323    0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2308    0.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2653   -1.8930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338   -1.1432    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5466   -2.5528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5111   -0.8829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  2  0  0  0  0 
 11  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H8O5S/c1-5-2-3-6(8)7(4-5)12-13(9,10)11/h2-4,8H,1H3,(H,9,10,11)

> <InChIKey>
CMEBXVIUEVCAFK-UHFFFAOYSA-N

> <SMILES>
O(C1=C(O)C=CC(=C1)C)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H8O5S

> <Major_Isotope_Mass>
204.009244356

> <ALogP>
1.6434000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00408

> <Reaction>
3-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0196

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Methylcatechol

> <Precursor_SMILES>
CC1=CC(O)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3

> <Precursor_InChIKey>
ZBCATMYQYDCTIZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
124.0524

$$$$
BTM00409
  CDK     09212211122D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3089   -1.3302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100   -0.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900   -1.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900   -2.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5900   -0.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5900    0.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900    1.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    0.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900    3.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081   -0.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  1 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H10O2/c1-6-3-4-7(9)8(5-6)10-2/h3-5,9H,1-2H3

> <InChIKey>
PETRWTHZSKVLRE-UHFFFAOYSA-N

> <SMILES>
O(C1=C(O)C=CC(=C1)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H10O2

> <Major_Isotope_Mass>
138.06807956

> <ALogP>
2.287199999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00409

> <Reaction>
Catechol O-methylation

> <Reaction_ID>
BTMR0212

> <Enzyme(s)>
EC 2.1.1.6

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Methylcatechol

> <Precursor_SMILES>
CC1=CC(O)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3

> <Precursor_InChIKey>
ZBCATMYQYDCTIZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
124.0524

$$$$
BTM00410
  CDK     09212211122D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3089   -1.3302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100   -0.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900   -1.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900   -2.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5900   -0.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5900    0.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900    1.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    0.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900    3.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5890   -3.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  4 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H10O2/c1-6-3-4-8(10-2)7(9)5-6/h3-5,9H,1-2H3

> <InChIKey>
IFNDEOYXGHGERA-UHFFFAOYSA-N

> <SMILES>
OC1=C(OC)C=CC(=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H10O2

> <Major_Isotope_Mass>
138.06807956

> <ALogP>
2.287199999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00410

> <Reaction>
Catechol O-methylation

> <Reaction_ID>
BTMR0213

> <Enzyme(s)>
EC 2.1.1.6

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Methylcatechol

> <Precursor_SMILES>
CC1=CC(O)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3

> <Precursor_InChIKey>
ZBCATMYQYDCTIZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
124.0524

$$$$
BTM00411
  CDK     09212211122D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2996    4.0200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    5.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    6.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4906    5.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    7.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  9  3  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H16O9/c1-4(12)2-3-5(13)19-11-8(16)6(14)7(15)9(20-11)10(17)18/h6-9,11,14-16H,2-3H2,1H3,(H,17,18)

> <InChIKey>
DFCOTQGHURJQTF-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCC(=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H16O9

> <Major_Isotope_Mass>
292.079432092

> <ALogP>
-2.2263000000000006

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00411

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Oxopentanoic acid

> <Precursor_SMILES>
CC(=O)CCC(O)=O

> <Precursor_InChI>
InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)

> <Precursor_InChIKey>
JOOXCMJARBKPKM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
116.0473

$$$$
BTM00412
  CDK     09212211122D

 12 11  0  0  0  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H11NO4/c1-5(9)2-3-6(10)8-4-7(11)12/h2-4H2,1H3,(H,8,10)(H,11,12)

> <InChIKey>
OQLMQLRGHLJCKY-UHFFFAOYSA-N

> <SMILES>
O=C(CCC(=O)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H11NO4

> <Major_Isotope_Mass>
173.068807832

> <ALogP>
-1.2607000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00412

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Oxopentanoic acid

> <Precursor_SMILES>
CC(=O)CCC(O)=O

> <Precursor_InChI>
InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)

> <Precursor_InChIKey>
JOOXCMJARBKPKM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
116.0473

$$$$
BTM00413
  CDK     09212211122D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.2633    2.7025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2684    1.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720    0.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701    0.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    1.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1681    0.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4646    1.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3401    2.7117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6396    3.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9300    2.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2270    3.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9382    1.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2397    0.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200    0.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209   -1.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394    4.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9383    5.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402    5.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  8  3  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H16O8/c1-2-3-4-5(12)18-11-8(15)6(13)7(14)9(19-11)10(16)17/h2,6-9,11,13-15H,1,3-4H2,(H,16,17)

> <InChIKey>
LCCOXJAEPYCNRE-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCC=C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H16O8

> <Major_Isotope_Mass>
276.084517472

> <ALogP>
-1.0441000000000014

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00413

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Pentenoic acid

> <Precursor_SMILES>
OC(=O)CCC=C

> <Precursor_InChI>
InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h2H,1,3-4H2,(H,6,7)

> <Precursor_InChIKey>
HVAMZGADVCBITI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
100.0524

$$$$
BTM00414
  CDK     09212211122D

 11 10  0  0  0  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H11NO3/c1-2-3-4-6(9)8-5-7(10)11/h2H,1,3-5H2,(H,8,9)(H,10,11)

> <InChIKey>
PVVCNIBHCQRXDB-UHFFFAOYSA-N

> <SMILES>
O=C(CCC=C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H11NO3

> <Major_Isotope_Mass>
157.073893212

> <ALogP>
-0.07850000000000046

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00414

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Pentenoic acid

> <Precursor_SMILES>
OC(=O)CCC=C

> <Precursor_InChI>
InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h2H,1,3-4H2,(H,6,7)

> <Precursor_InChIKey>
HVAMZGADVCBITI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
100.0524

$$$$
BTM00415
  CDK     09212211122D

 32 33  0  0  1  0  0  0  0  0999 V2000
   12.3714    4.5009    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4110    3.3487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3393    3.3550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0699    5.2466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7733    4.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7780    2.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0796    2.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4811    2.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1795    2.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1748    4.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4717    5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8731    5.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5767    4.4736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5819    2.9736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2751    5.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786    4.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6770    5.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6718    6.7101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6194    4.4556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6679    5.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9210    5.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9315    6.7193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2310    7.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5214    6.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8184    7.4787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5296    5.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8311    4.4736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2114    4.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123    2.9561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2308    8.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5297    9.7203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9316    9.7199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  1  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
  1 20  1  0  0  0  0 
 21 19  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H22O14S/c18-8(5-7-1-3-9(19)10(6-7)31-32(26,27)28)2-4-11(20)29-17-14(23)12(21)13(22)15(30-17)16(24)25/h1,3,6,8,12-15,17-19,21-23H,2,4-5H2,(H,24,25)(H,26,27,28)/t8-,12?,13?,14?,15?,17?/m0/s1

> <InChIKey>
QRSHYZJRVFMXHJ-HWFVQPHASA-N

> <SMILES>
S(=O)(=O)(OC1=C(O)C=CC(=C1)C[C@@H](O)CCC(=O)OC2OC(C(O)C(O)C2O)C(O)=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H22O14S

> <Major_Isotope_Mass>
482.07302638399995

> <ALogP>
-1.7421

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00415

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid

> <Precursor_SMILES>
OC(CCC(O)=O)CC1=CC(OS(O)(=O)=O)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C11H14O8S/c12-8(2-4-11(14)15)5-7-1-3-9(13)10(6-7)19-20(16,17)18/h1,3,6,8,12-13H,2,4-5H2,(H,14,15)(H,16,17,18)/t8-/m0/s1

> <Precursor_InChIKey>
HROSNTXKMPHTSL-QMMMGPOBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
306.0409

$$$$
BTM00416
  CDK     09212211122D

 24 24  0  0  1  0  0  0  0  0999 V2000
   -3.2130   -0.0178    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7002   -1.4274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7358    0.2425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2128    1.4822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9136    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9132    3.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2122    4.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136    4.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6854    3.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849    2.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146    1.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839    1.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2830    2.2329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2830    3.7329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5820    1.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8811    2.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1801    1.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1801   -0.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4791    2.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5122   -0.7676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5112    6.7329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2122    5.9829    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350    5.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6992    7.3924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  1  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
  1 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  2  0  0  0  0 
 22  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H14O11S2/c12-8(2-4-11(13)14)5-7-1-3-9(21-23(15,16)17)10(6-7)22-24(18,19)20/h1,3,6,8,12H,2,4-5H2,(H,13,14)(H,15,16,17)(H,18,19,20)/t8-/m0/s1

> <InChIKey>
IFTXMNJBZWBSSL-QMMMGPOBSA-N

> <SMILES>
S(=O)(=O)(OC1=C(OS(O)(=O)=O)C=CC(=C1)C[C@@H](O)CCC(=O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H14O11S2

> <Major_Isotope_Mass>
385.997753268

> <ALogP>
-0.33270000000000066

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00416

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid

> <Precursor_SMILES>
OC(CCC(O)=O)CC1=CC(OS(O)(=O)=O)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C11H14O8S/c12-8(2-4-11(14)15)5-7-1-3-9(13)10(6-7)19-20(16,17)18/h1,3,6,8,12-13H,2,4-5H2,(H,14,15)(H,16,17,18)/t8-/m0/s1

> <Precursor_InChIKey>
HROSNTXKMPHTSL-QMMMGPOBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
306.0409

$$$$
BTM00417
  CDK     09212211122D

 24 24  0  0  1  0  0  0  0  0999 V2000
   -5.1616    1.1072    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6488   -0.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6843    1.3675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1614    2.6072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8622    3.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8617    4.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1608    5.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5622    5.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2632    4.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636    3.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5632    2.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354    2.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344    3.3579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3344    4.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6335    2.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325    3.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2315    2.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2315    1.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5306    3.3579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4608    0.3574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6335    7.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6335    5.6079    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1465    4.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1107    5.8683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  1  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
  1 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  2  0  0  0  0 
 22 14  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H14O11S2/c12-9-3-1-7(6-10(9)22-24(18,19)20)5-8(2-4-11(13)14)21-23(15,16)17/h1,3,6,8,12H,2,4-5H2,(H,13,14)(H,15,16,17)(H,18,19,20)/t8-/m0/s1

> <InChIKey>
JYEBPBKGHWALHT-QMMMGPOBSA-N

> <SMILES>
S(=O)(=O)(OC1=C(O)C=CC(=C1)C[C@@H](OS(O)(=O)=O)CCC(=O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H14O11S2

> <Major_Isotope_Mass>
385.997753268

> <ALogP>
0.01129999999999931

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00417

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid

> <Precursor_SMILES>
OC(CCC(O)=O)CC1=CC(OS(O)(=O)=O)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C11H14O8S/c12-8(2-4-11(14)15)5-7-1-3-9(13)10(6-7)19-20(16,17)18/h1,3,6,8,12-13H,2,4-5H2,(H,14,15)(H,16,17,18)/t8-/m0/s1

> <Precursor_InChIKey>
HROSNTXKMPHTSL-QMMMGPOBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
306.0409

$$$$
BTM00418
  CDK     09212211122D

 24 24  0  0  1  0  0  0  0  0999 V2000
    5.8815    5.9828    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3687    7.3924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4042    5.7225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8812    4.4828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5821    3.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5816    2.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806    1.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821    1.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9830    2.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9835    3.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2830    4.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6845    4.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6145    3.7321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6145    2.2321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9136    4.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2126    3.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5117    4.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5117    5.9821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1806    6.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7078    4.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4088    3.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4088    2.2321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1097    4.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8107    3.7321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  1  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  1 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 17  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H17NO9S/c15-9(2-4-12(17)14-7-13(18)19)5-8-1-3-10(16)11(6-8)23-24(20,21)22/h1,3,6,9,15-16H,2,4-5,7H2,(H,14,17)(H,18,19)(H,20,21,22)/t9-/m0/s1

> <InChIKey>
ZJJVKTQKOMWMIT-VIFPVBQESA-N

> <SMILES>
S(=O)(=O)(OC1=C(O)C=CC(=C1)C[C@@H](O)CCC(=O)NCC(O)=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H17NO9S

> <Major_Isotope_Mass>
363.06240212399996

> <ALogP>
-0.7765000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00418

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid

> <Precursor_SMILES>
OC(CCC(O)=O)CC1=CC(OS(O)(=O)=O)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C11H14O8S/c12-8(2-4-11(14)15)5-7-1-3-9(13)10(6-7)19-20(16,17)18/h1,3,6,8,12-13H,2,4-5H2,(H,14,15)(H,16,17,18)/t8-/m0/s1

> <Precursor_InChIKey>
HROSNTXKMPHTSL-QMMMGPOBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
306.0409

$$$$
BTM00419
  CDK     09212211122D

 29 31  0  0  1  0  0  0  0  0999 V2000
   -2.5989   -1.5002    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7541   -2.9883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2176   -3.2992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8269   -4.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9655   -2.0075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9622   -0.8924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2740    0.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4574   -1.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8610   -8.2579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9847   -7.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4923   -7.1907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6009   -5.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7243   -4.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3381   -3.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8206   -2.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4373   -1.5493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7091   -4.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2021   -4.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0834   -5.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9566   -6.7431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  2  0  0  0  0 
  9  7  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  9 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 13 16  1  6  0  0  0 
  3 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 16  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H20FN3O10/c1-3-9(28-14-7(22)5(20)6(21)10(29-14)13(24)25)8(23)12(27-3)19-2-4(16)11(17)18-15(19)26/h2-3,5-10,12,14,20-23H,1H3,(H,24,25)(H2,17,18,26)/t3-,5?,6?,7?,8-,9-,10?,12-,14?/m1/s1

> <InChIKey>
POGONPKOXJBMHC-AIJRTMMHSA-N

> <SMILES>
FC=1C(=NC(=O)N(C1)[C@@H]2O[C@H](C)[C@H]([C@H]2O)OC3OC(C(O)=O)C(C(C3O)O)O)N

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H20FN3O10

> <Major_Isotope_Mass>
421.11327206

> <ALogP>
-2.2074

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00419

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
5'-Deoxy-5-fluorocytidine

> <Precursor_SMILES>
C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(F)C(N)=NC1=O

> <Precursor_InChI>
InChI=1S/C9H12FN3O4/c1-3-5(14)6(15)8(17-3)13-2-4(10)7(11)12-9(13)16/h2-3,5-6,8,14-15H,1H3,(H2,11,12,16)/t3-,5-,6-,8-/m1/s1

> <Precursor_InChIKey>
YSNABXSEHNLERR-ZIYNGMLESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
245.0811

$$$$
BTM00420
  CDK     09212211122D

 29 31  0  0  1  0  0  0  0  0999 V2000
   10.8008    1.2544    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5019    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5019   -0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2019   -1.7458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9019   -0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029   -1.7460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9019    0.5042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2019    1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029    1.2544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4478    2.7425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843    3.0534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3750    4.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    1.7616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2397    0.6466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9279   -0.8207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7445    1.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8008   -1.7460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -0.1818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707    0.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8537    1.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595   -0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3695   -0.2724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014   -1.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867   -2.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2974   -3.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7359   -3.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4142   -4.6699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742   -2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8036   -2.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  2  0  0  0  0 
  9  7  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  9 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 13 16  1  6  0  0  0 
  3 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 15  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H20FN3O10/c1-3-5(20)9(12(27-3)19-2-4(16)11(17)18-15(19)26)28-14-8(23)6(21)7(22)10(29-14)13(24)25/h2-3,5-10,12,14,20-23H,1H3,(H,24,25)(H2,17,18,26)/t3-,5-,6?,7?,8?,9-,10?,12-,14?/m1/s1

> <InChIKey>
YNHADOJIQPQUPP-ZROLGIJMSA-N

> <SMILES>
FC=1C(=NC(=O)N(C1)[C@@H]2O[C@H](C)[C@H]([C@H]2OC3OC(C(O)=O)C(C(C3O)O)O)O)N

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H20FN3O10

> <Major_Isotope_Mass>
421.11327206

> <ALogP>
-2.2074

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00420

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
5'-Deoxy-5-fluorocytidine

> <Precursor_SMILES>
C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(F)C(N)=NC1=O

> <Precursor_InChI>
InChI=1S/C9H12FN3O4/c1-3-5(14)6(15)8(17-3)13-2-4(10)7(11)12-9(13)16/h2-3,5-6,8,14-15H,1H3,(H2,11,12,16)/t3-,5-,6-,8-/m1/s1

> <Precursor_InChIKey>
YSNABXSEHNLERR-ZIYNGMLESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
245.0811

$$$$
BTM00421
  CDK     09212211122D

 29 31  0  0  1  0  0  0  0  0999 V2000
   -2.5989   -1.5002    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7541   -2.9883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2176   -3.2992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8269   -4.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9655   -2.0075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9622   -0.8924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2740    0.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4574   -1.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8986   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981   -1.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4971   -0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7963   -1.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4966    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7957    1.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1971    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1974    3.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1978   -3.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4968   -3.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8987   -3.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  2  0  0  0  0 
  9  7  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  9 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 13 16  1  6  0  0  0 
  3 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H20FN3O10/c1-3-5(20)9(24)13(28-3)19-2-4(16)11(18-15(19)27)17-12-8(23)6(21)7(22)10(29-12)14(25)26/h2-3,5-10,12-13,20-24H,1H3,(H,25,26)(H,17,18,27)/t3-,5-,6?,7?,8?,9-,10?,12?,13-/m1/s1

> <InChIKey>
NCUMQZVFJODOMF-CLNQNFOYSA-N

> <SMILES>
FC=1C(=NC(=O)N(C1)[C@@H]2O[C@H](C)[C@H]([C@H]2O)O)NC3OC(C(O)C(O)C3O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H20FN3O10

> <Major_Isotope_Mass>
421.11327206

> <ALogP>
-2.0605999999999995

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00421

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
5'-Deoxy-5-fluorocytidine

> <Precursor_SMILES>
C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(F)C(N)=NC1=O

> <Precursor_InChI>
InChI=1S/C9H12FN3O4/c1-3-5(14)6(15)8(17-3)13-2-4(10)7(11)12-9(13)16/h2-3,5-6,8,14-15H,1H3,(H2,11,12,16)/t3-,5-,6-,8-/m1/s1

> <Precursor_InChIKey>
YSNABXSEHNLERR-ZIYNGMLESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
245.0811

$$$$
BTM00422
  CDK     09212211122D

 21 22  0  0  1  0  0  0  0  0999 V2000
   -2.5989   -1.5002    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7541   -2.9883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2176   -3.2992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8269   -4.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9655   -2.0075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9622   -0.8924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2740    0.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4574   -1.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8300   -2.9105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3381   -3.0661    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894   -3.7226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7504   -4.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  2  0  0  0  0 
  9  7  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  9 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 13 16  1  6  0  0  0 
  3 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  2  0  0  0  0 
 19 16  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H12FN3O7S/c1-3-6(20-21(16,17)18)5(14)8(19-3)13-2-4(10)7(11)12-9(13)15/h2-3,5-6,8,14H,1H3,(H2,11,12,15)(H,16,17,18)/t3-,5-,6-,8-/m1/s1

> <InChIKey>
LHSJCOJLDPTNOR-ZIYNGMLESA-N

> <SMILES>
FC=1C(=NC(=O)N(C1)[C@@H]2O[C@H](C)[C@H]([C@H]2O)OS(O)(=O)=O)N

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H12FN3O7S

> <Major_Isotope_Mass>
325.037998944

> <ALogP>
-0.6114999999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00422

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
5'-Deoxy-5-fluorocytidine

> <Precursor_SMILES>
C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(F)C(N)=NC1=O

> <Precursor_InChI>
InChI=1S/C9H12FN3O4/c1-3-5(14)6(15)8(17-3)13-2-4(10)7(11)12-9(13)16/h2-3,5-6,8,14-15H,1H3,(H2,11,12,16)/t3-,5-,6-,8-/m1/s1

> <Precursor_InChIKey>
YSNABXSEHNLERR-ZIYNGMLESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
245.0811

$$$$
BTM00423
  CDK     09212211122D

 21 22  0  0  1  0  0  0  0  0999 V2000
    7.1996   -0.6639    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9007   -1.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9007   -2.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6007   -3.6641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3007   -2.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0018   -3.6643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3007   -1.4141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6007   -0.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0018   -0.6639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8466    0.8242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3831    1.1351    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2262    2.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3648   -0.1567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6385   -1.2717    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3267   -2.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8567   -0.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1996   -3.6643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4116   -4.6699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998   -3.2026    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3087   -1.7172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -3.1504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  2  0  0  0  0 
  9  7  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  9 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 13 16  1  6  0  0  0 
  3 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  2  0  0  0  0 
 19 15  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H12FN3O7S/c1-3-5(14)6(20-21(16,17)18)8(19-3)13-2-4(10)7(11)12-9(13)15/h2-3,5-6,8,14H,1H3,(H2,11,12,15)(H,16,17,18)/t3-,5-,6-,8-/m1/s1

> <InChIKey>
LJHQAHPPSCNNEY-ZIYNGMLESA-N

> <SMILES>
FC=1C(=NC(=O)N(C1)[C@@H]2O[C@H](C)[C@H]([C@H]2OS(O)(=O)=O)O)N

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H12FN3O7S

> <Major_Isotope_Mass>
325.037998944

> <ALogP>
-0.6114999999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00423

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
5'-Deoxy-5-fluorocytidine

> <Precursor_SMILES>
C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(F)C(N)=NC1=O

> <Precursor_InChI>
InChI=1S/C9H12FN3O4/c1-3-5(14)6(15)8(17-3)13-2-4(10)7(11)12-9(13)16/h2-3,5-6,8,14-15H,1H3,(H2,11,12,16)/t3-,5-,6-,8-/m1/s1

> <Precursor_InChIKey>
YSNABXSEHNLERR-ZIYNGMLESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
245.0811

$$$$
BTM00424
  CDK     09212211122D

 36 39  0  0  0  0  0  0  0  0999 V2000
   -1.3000    1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359    2.6492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2641    2.6492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981   -0.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4970   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7970   -0.7506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0970   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0970   -3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3959   -3.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7970   -3.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4970   -3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6951   -3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7006   -1.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9976   -0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2904   -1.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5849   -0.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3036   -2.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6075   -3.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9879   -3.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9937   -5.2418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9924    0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2889    1.5267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6908    1.5177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  8 13  1  0  0  0  0 
  5 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 17 23  1  0  0  0  0 
  4 24  1  0  0  0  0 
 25 21  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H21N3O11S/c1-24-13(14(25)10-4-2-3-5-11(10)36(24,32)33)19(29)23-12-7-6-9(8-22-12)34-21-17(28)15(26)16(27)18(35-21)20(30)31/h2-8,15-18,21,25-28H,1H3,(H,30,31)(H,22,23,29)

> <InChIKey>
RNUBVAHHFGWEHA-UHFFFAOYSA-N

> <SMILES>
S1(=O)(=O)N(C(=C(O)C2=C1C=CC=C2)C(=O)NC3=NC=C(OC4OC(C(O)C(O)C4O)C(O)=O)C=C3)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H21N3O11S

> <Major_Isotope_Mass>
523.0896794920001

> <ALogP>
-1.6328999999999998

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00424

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
5'-Hydroxypiroxicam

> <Precursor_SMILES>
CN1C(C(=O)NC2=NC=C(O)C=C2)=C(O)C2=CC=CC=C2S1(=O)=O

> <Precursor_InChI>
InChI=1S/C15H13N3O5S/c1-18-13(15(21)17-12-7-6-9(19)8-16-12)14(20)10-4-2-3-5-11(10)24(18,22)23/h2-8,19-20H,1H3,(H,16,17,21)

> <Precursor_InChIKey>
CCKOORANQAQKKV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
347.0575

$$$$
BTM00425
  CDK     09212211122D

 32 35  0  0  1  0  0  0  0  0999 V2000
    4.8037    6.8406    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    4.5060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6117    3.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.5995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6600    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -2.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    3.8365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2616    5.0182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8492    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    3.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0477    7.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660   10.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0336    9.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5325    9.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7657    7.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659    6.5033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8658    5.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3547    5.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1545    4.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0637    6.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5624    6.6802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2546    7.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9508    9.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  3  2  1  1  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  7 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  6 14  1  0  0  0  0 
 11 15  1  0  0  0  0 
  5 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  3 17  1  0  0  0  0 
 17 18  1  6  0  0  0 
 16 19  1  6  0  0  0 
  1 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 19  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H23N5O9S/c1-32-2-5-7(23)11(30-17-10(26)8(24)9(25)12(31-17)16(27)28)15(29-5)22-4-21-6-13(18)19-3-20-14(6)22/h3-5,7-12,15,17,23-26H,2H2,1H3,(H,27,28)(H2,18,19,20)/t5-,7-,8?,9?,10?,11-,12?,15-,17?/m1/s1

> <InChIKey>
MWKMZKVUKHWBPL-FFGVVRLQSA-N

> <SMILES>
S(C[C@H]1O[C@@H](N2C3=NC=NC(=C3N=C2)N)[C@@H]([C@@H]1O)OC4OC(C(O)=O)C(C(C4O)O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H23N5O9S

> <Major_Isotope_Mass>
473.12164831600006

> <ALogP>
-2.593799999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00425

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
5'-Methylthioadenosine

> <Precursor_SMILES>
CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12

> <Precursor_InChI>
InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1

> <Precursor_InChIKey>
WUUGFSXJNOTRMR-IOSLPCCCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
297.0895

$$$$
BTM00426
  CDK     09212211122D

 32 35  0  0  1  0  0  0  0  0999 V2000
    4.8037    6.8406    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    4.5060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6117    3.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.5995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6600    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -2.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    3.8365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2616    5.0182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8492    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    3.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0477    7.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6179    5.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1614    5.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7438    3.5726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1225    6.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652    5.7367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3940    6.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0206    8.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0178    9.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4999    8.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9221   10.0576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5371    7.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9945    7.8815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  3  2  1  1  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  7 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  6 14  1  0  0  0  0 
 11 15  1  0  0  0  0 
  5 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  3 17  1  0  0  0  0 
 17 18  1  6  0  0  0 
 16 19  1  6  0  0  0 
  1 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 18  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H23N5O9S/c1-32-2-5-11(30-17-9(25)7(23)8(24)12(31-17)16(27)28)10(26)15(29-5)22-4-21-6-13(18)19-3-20-14(6)22/h3-5,7-12,15,17,23-26H,2H2,1H3,(H,27,28)(H2,18,19,20)/t5-,7?,8?,9?,10-,11-,12?,15-,17?/m1/s1

> <InChIKey>
GDHOMGFQCXPHMJ-GRDHLVPPSA-N

> <SMILES>
S(C[C@H]1O[C@@H](N2C3=NC=NC(=C3N=C2)N)[C@@H]([C@@H]1OC4OC(C(O)=O)C(C(C4O)O)O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H23N5O9S

> <Major_Isotope_Mass>
473.121648316

> <ALogP>
-2.593799999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00426

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
5'-Methylthioadenosine

> <Precursor_SMILES>
CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12

> <Precursor_InChI>
InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1

> <Precursor_InChIKey>
WUUGFSXJNOTRMR-IOSLPCCCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
297.0895

$$$$
BTM00427
  CDK     09212211122D

 32 35  0  0  1  0  0  0  0  0999 V2000
    4.8037    6.8406    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    4.5060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6117    3.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.5995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6600    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -2.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    3.8365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2616    5.0182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8492    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    3.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0477    7.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5418   -3.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979   -5.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9243   -5.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1947   -5.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5207   -5.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1386   -3.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4090   -2.7172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8122   -2.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7569   -1.3136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9796   -7.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3054   -8.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091   -8.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  3  2  1  1  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  7 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  6 14  1  0  0  0  0 
 11 15  1  0  0  0  0 
  5 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  3 17  1  0  0  0  0 
 17 18  1  6  0  0  0 
 16 19  1  6  0  0  0 
  1 20  1  0  0  0  0 
 15 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H23N5O9S/c1-32-2-5-7(23)11(27)16(30-5)22-4-20-6-13(18-3-19-14(6)22)21-15-10(26)8(24)9(25)12(31-15)17(28)29/h3-5,7-12,15-16,23-27H,2H2,1H3,(H,28,29)(H,18,19,21)/t5-,7-,8?,9?,10?,11-,12?,15?,16-/m1/s1

> <InChIKey>
NWTUYHQHEIPZHN-BYLLGJRISA-N

> <SMILES>
S(C[C@H]1O[C@@H](N2C3=NC=NC(=C3N=C2)NC4OC(C(O)C(O)C4O)C(O)=O)[C@@H]([C@@H]1O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H23N5O9S

> <Major_Isotope_Mass>
473.121648316

> <ALogP>
-2.446999999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00427

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
5'-Methylthioadenosine

> <Precursor_SMILES>
CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12

> <Precursor_InChI>
InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1

> <Precursor_InChIKey>
WUUGFSXJNOTRMR-IOSLPCCCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
297.0895

$$$$
BTM00428
  CDK     09212211122D

 24 26  0  0  1  0  0  0  0  0999 V2000
    4.8037    6.8406    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    4.5060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6117    3.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.5995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6600    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -2.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    3.8365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2616    5.0182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8492    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    3.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0477    7.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648    5.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8658    5.2129    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5608    5.6766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747    6.6983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  3  2  1  1  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  7 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  6 14  1  0  0  0  0 
 11 15  1  0  0  0  0 
  5 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  3 17  1  0  0  0  0 
 17 18  1  6  0  0  0 
 16 19  1  6  0  0  0 
  1 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  2  0  0  0  0 
 22 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H15N5O6S2/c1-23-2-5-7(17)8(22-24(18,19)20)11(21-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17H,2H2,1H3,(H2,12,13,14)(H,18,19,20)/t5-,7-,8-,11-/m1/s1

> <InChIKey>
ZGAUNHKUAJRHFG-IOSLPCCCSA-N

> <SMILES>
S(C[C@H]1O[C@@H](N2C3=NC=NC(=C3N=C2)N)[C@@H]([C@@H]1O)OS(O)(=O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H15N5O6S2

> <Major_Isotope_Mass>
377.0463752

> <ALogP>
-0.9978999999999989

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00428

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
5'-Methylthioadenosine

> <Precursor_SMILES>
CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12

> <Precursor_InChI>
InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1

> <Precursor_InChIKey>
WUUGFSXJNOTRMR-IOSLPCCCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
297.0895

$$$$
BTM00429
  CDK     09212211122D

 24 26  0  0  1  0  0  0  0  0999 V2000
    4.8037    6.8406    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    4.5060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6117    3.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.5995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6600    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -2.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    3.8365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2616    5.0182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8492    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    3.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0477    7.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4796    8.9808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8920    7.5386    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728    6.3245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2406    8.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  3  2  1  1  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  7 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  6 14  1  0  0  0  0 
 11 15  1  0  0  0  0 
  5 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  3 17  1  0  0  0  0 
 17 18  1  6  0  0  0 
 16 19  1  6  0  0  0 
  1 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  2  0  0  0  0 
 22 18  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H15N5O6S2/c1-23-2-5-8(22-24(18,19)20)7(17)11(21-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17H,2H2,1H3,(H2,12,13,14)(H,18,19,20)/t5-,7-,8-,11-/m1/s1

> <InChIKey>
HCZMBGGDCLVDGU-IOSLPCCCSA-N

> <SMILES>
S(C[C@H]1O[C@@H](N2C3=NC=NC(=C3N=C2)N)[C@@H]([C@@H]1OS(O)(=O)=O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H15N5O6S2

> <Major_Isotope_Mass>
377.04637520000006

> <ALogP>
-0.9978999999999989

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00429

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
5'-Methylthioadenosine

> <Precursor_SMILES>
CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12

> <Precursor_InChI>
InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1

> <Precursor_InChIKey>
WUUGFSXJNOTRMR-IOSLPCCCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
297.0895

$$$$
BTM00430
  CDK     09212211122D

 21 23  0  0  1  0  0  0  0  0999 V2000
    4.8037    6.8406    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    4.5060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6117    3.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.5995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6600    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -2.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    3.8365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2616    5.0182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8492    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    3.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0477    7.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558    7.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  3  2  1  1  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  7 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  6 14  1  0  0  0  0 
 11 15  1  0  0  0  0 
  5 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  3 17  1  0  0  0  0 
 17 18  1  6  0  0  0 
 16 19  1  6  0  0  0 
  1 20  1  0  0  0  0 
  1 21  1  0  0  0  0 
M  CHG  1   1   1
M  END
> <InChI>
InChI=1S/C12H18N5O3S/c1-21(2)3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,3H2,1-2H3,(H2,13,14,15)/q+1/t6-,8-,9-,12-/m1/s1

> <InChIKey>
DVNIRPKXKMIDQU-WOUKDFQISA-N

> <SMILES>
[S+](C[C@H]1O[C@@H](N2C3=NC=NC(=C3N=C2)N)[C@@H]([C@@H]1O)O)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H18N5O3S

> <Major_Isotope_Mass>
312.113035436

> <ALogP>
-1.4373999999999993

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00430

> <Reaction>
Thioether S-methylation

> <Reaction_ID>
BTMR0214

> <Enzyme(s)>
EC 2.1.1.96

> <Biosystem>
HUMAN

> <Precursor_ID>
5'-Methylthioadenosine

> <Precursor_SMILES>
CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12

> <Precursor_InChI>
InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1

> <Precursor_InChIKey>
WUUGFSXJNOTRMR-IOSLPCCCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
297.0895

$$$$
BTM00431
  CDK     09212211122D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -1.5284   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4172   -1.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -1.6873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8152   -0.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3531    0.1694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2044    1.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0921    2.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0869    3.9126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5777    2.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5762    1.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6014    4.6667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3022    3.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3020    2.4169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0033    4.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7033    3.9171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3833    4.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3833    6.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847    6.9079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7033    6.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083    8.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0033    6.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3044    6.9036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  6  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  4 10  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H14O10/c13-6-7(14)9(11(18)19)22-12(8(6)15)20-3-4-1-2-5(21-4)10(16)17/h1-2,6-9,12-15H,3H2,(H,16,17)(H,18,19)

> <InChIKey>
PCMJSMQENDKZQT-UHFFFAOYSA-N

> <SMILES>
O=C(O)C=1OC(COC2OC(C(O)=O)C(C(C2O)O)O)=CC1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H14O10

> <Major_Isotope_Mass>
318.058696648

> <ALogP>
-1.1189000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00431

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
5-(Hydroxymethyl)-2-furoic acid

> <Precursor_SMILES>
OCC1=CC=C(O1)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)

> <Precursor_InChIKey>
PCSKKIUURRTAEM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
142.0266

$$$$
BTM00432
  CDK     09212211122D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.4284   -0.9112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268   -0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    1.3343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8303   -0.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375   -0.3140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5357   -1.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276   -1.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -2.4876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7855   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810   -2.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4180    2.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7380    1.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0380    2.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0380    3.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391    4.3253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7380    4.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430    5.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4180    3.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1194    4.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3369    1.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6361    2.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3367   -0.1614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  6  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  4 10  2  0  0  0  0 
  3 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H14O10/c13-3-4-1-2-5(20-4)11(19)22-12-8(16)6(14)7(15)9(21-12)10(17)18/h1-2,6-9,12-16H,3H2,(H,17,18)

> <InChIKey>
VSNUTEPEVVUUQZ-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=2OC(CO)=CC2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H14O10

> <Major_Isotope_Mass>
318.058696648

> <ALogP>
-1.2764

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00432

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
5-(Hydroxymethyl)-2-furoic acid

> <Precursor_SMILES>
OCC1=CC=C(O1)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)

> <Precursor_InChIKey>
PCSKKIUURRTAEM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
142.0266

$$$$
BTM00433
  CDK     09212211122D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -4.1429   -3.2595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6082   -1.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0758   -1.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6059   -0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180   -0.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5101    0.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425    0.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4228    2.2285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6235    1.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9225    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3557    3.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904    2.5386    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409    1.0395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3755    2.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  6  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  4 10  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H6O7S/c7-6(8)5-2-1-4(13-5)3-12-14(9,10)11/h1-2H,3H2,(H,7,8)(H,9,10,11)

> <InChIKey>
CRKADOXAUNVRPO-UHFFFAOYSA-N

> <SMILES>
O=C(O)C=1OC(COS(O)(=O)=O)=CC1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H6O7S

> <Major_Isotope_Mass>
221.983423532

> <ALogP>
0.4769999999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00433

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
5-(Hydroxymethyl)-2-furoic acid

> <Precursor_SMILES>
OCC1=CC=C(O1)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)

> <Precursor_InChIKey>
PCSKKIUURRTAEM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
142.0266

$$$$
BTM00434
  CDK     09212211122D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.9461    2.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360    0.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    0.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100    0.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6360    0.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7520   -0.4670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7199   -0.5388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2939   -1.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9839   -2.4717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1780   -0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7520   -0.4670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  5  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  3  9  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H9NO5/c10-4-5-1-2-6(14-5)8(13)9-3-7(11)12/h1-2,10H,3-4H2,(H,9,13)(H,11,12)

> <InChIKey>
HBULKUDERNWOBN-UHFFFAOYSA-N

> <SMILES>
O=C(C=1OC(CO)=CC1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H9NO5

> <Major_Isotope_Mass>
199.048072388

> <ALogP>
-0.3107999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00434

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
5-(Hydroxymethyl)-2-furoic acid

> <Precursor_SMILES>
OCC1=CC=C(O1)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)

> <Precursor_InChIKey>
PCSKKIUURRTAEM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
142.0266

$$$$
BTM00435
  CDK     09212211122D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976   -3.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -2.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -3.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993   -5.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983   -5.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5994   -5.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996   -7.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2993   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005   -6.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -2.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4971   -3.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1974   -1.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
  6 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
  3 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H18N4O9/c1-3(18)14-4-9(16-13(25)17(2)11(4)22)15-10-7(21)5(19)6(20)8(26-10)12(23)24/h5-8,10,15,19-21H,1-2H3,(H,14,18)(H,16,25)(H,23,24)

> <InChIKey>
BBGKJNNGSVKURM-UHFFFAOYSA-N

> <SMILES>
O=C1N(C(=O)C(NC(=O)C)=C(N1)NC2OC(C(O)C(O)C2O)C(O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H18N4O9

> <Major_Isotope_Mass>
374.107378156

> <ALogP>
-2.113999999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00435

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
5-Acetylamino-6-amino-3-methyluracil

> <Precursor_SMILES>
CN1C(=O)NC(N)=C(NC(C)=O)C1=O

> <Precursor_InChI>
InChI=1S/C7H10N4O3/c1-3(12)9-4-5(8)10-7(14)11(2)6(4)13/h8H2,1-2H3,(H,9,12)(H,10,14)

> <Precursor_InChIKey>
POQOTWQIYYNXAT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
198.0752

$$$$
BTM00436
  CDK     09212211122D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.6097   -1.2341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063   -0.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2078   -1.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014    1.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5993    1.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028    1.0120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936    3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8900    4.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1921    3.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978    1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4886    4.0299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    1.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0093    3.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3088    4.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5992    3.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8962    4.0351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074    1.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9089    1.0300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2892    1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2901   -0.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086    5.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075    6.2767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094    6.2763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 12  6  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H15NO9/c14-4-1-2-6(5(3-4)11(18)19)22-13-9(17)7(15)8(16)10(23-13)12(20)21/h1-3,7-10,13,15-17H,14H2,(H,18,19)(H,20,21)

> <InChIKey>
SCTNIXPWPANLGT-UHFFFAOYSA-N

> <SMILES>
O=C(O)C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=CC(=C1)N

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H15NO9

> <Major_Isotope_Mass>
329.07468106

> <ALogP>
-1.2451000000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00436

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
5-Aminosalicylic acid

> <Precursor_SMILES>
NC1=CC=C(O)C(=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)

> <Precursor_InChIKey>
KBOPZPXVLCULAV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
153.0425

$$$$
BTM00437
  CDK     09212211122D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.5903   -0.4647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886    0.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835    1.7808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0078   -0.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029   -1.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989   -2.7198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014   -1.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6063   -0.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3095    0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    0.2614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5799    2.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    1.7853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1999    2.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1999    4.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    4.7718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    4.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9049    6.2853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5799    4.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813    4.7761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4988    1.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7980    2.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4986    0.2851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
  3 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H15NO9/c14-4-1-2-6(15)5(3-4)12(21)23-13-9(18)7(16)8(17)10(22-13)11(19)20/h1-3,7-10,13,15-18H,14H2,(H,19,20)

> <InChIKey>
KRSGTSIBQALYBC-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C2=C(O)C=CC(=C2)N

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H15NO9

> <Major_Isotope_Mass>
329.07468106000005

> <ALogP>
-1.2451000000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00437

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
5-Aminosalicylic acid

> <Precursor_SMILES>
NC1=CC=C(O)C(=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)

> <Precursor_InChIKey>
KBOPZPXVLCULAV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
153.0425

$$$$
BTM00438
  CDK     09212211122D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -3.8983   -5.2509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8978   -3.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1966   -3.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5985   -3.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978   -1.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967   -0.7503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981   -0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008   -1.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -3.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2996   -3.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.7511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986   -1.5005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1972   -1.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4963   -0.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1967   -3.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4957   -3.7505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8972   -3.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -5.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8979    0.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1968    1.5005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987    1.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H15NO9/c15-6-2-1-4(3-5(6)12(19)20)14-11-9(18)7(16)8(17)10(23-11)13(21)22/h1-3,7-11,14-18H,(H,19,20)(H,21,22)

> <InChIKey>
JWCIKZBPGKBTKY-UHFFFAOYSA-N

> <SMILES>
O=C(O)C1=C(O)C=CC(=C1)NC2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H15NO9

> <Major_Isotope_Mass>
329.07468106

> <ALogP>
-0.9408000000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00438

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
5-Aminosalicylic acid

> <Precursor_SMILES>
NC1=CC=C(O)C(=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)

> <Precursor_InChIKey>
KBOPZPXVLCULAV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
153.0425

$$$$
BTM00439
  CDK     09212211122D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -0.3342   -3.6574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9650   -2.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639   -3.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9652   -1.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3343   -0.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333   -1.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348    0.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643    1.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2638    0.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643   -0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5628    1.5933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2314   -1.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9324   -0.6567    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9682    0.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8966    0.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H7NO6S/c8-4-1-2-6(14-15(11,12)13)5(3-4)7(9)10/h1-3H,8H2,(H,9,10)(H,11,12,13)

> <InChIKey>
PXGWDTRSOBLZEH-UHFFFAOYSA-N

> <SMILES>
O=C(O)C1=C(OS(O)(=O)=O)C=CC(=C1)N

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H7NO6S

> <Major_Isotope_Mass>
232.99940794399998

> <ALogP>
0.16429999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00439

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
5-Aminosalicylic acid

> <Precursor_SMILES>
NC1=CC=C(O)C(=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)

> <Precursor_InChIKey>
KBOPZPXVLCULAV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
153.0425

$$$$
BTM00440
  CDK     09212211122D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.6838    2.2319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9827    1.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819    2.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824    3.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9833    4.4823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5819    4.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8809    3.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8804    2.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5809    1.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1795    1.4823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6161   -3.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6831   -2.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9820   -3.0183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6833   -0.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9825   -0.0183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  3  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H10N2O4/c10-5-1-2-7(12)6(3-5)9(15)11-4-8(13)14/h1-3,12H,4,10H2,(H,11,15)(H,13,14)

> <InChIKey>
HZXFAYOGIGTEDC-UHFFFAOYSA-N

> <SMILES>
O=C(C1=C(O)C=CC(=C1)N)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H10N2O4

> <Major_Isotope_Mass>
210.0640568

> <ALogP>
-0.2795000000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00440

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
5-Aminosalicylic acid

> <Precursor_SMILES>
NC1=CC=C(O)C(=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)

> <Precursor_InChIKey>
KBOPZPXVLCULAV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
153.0425

$$$$
BTM00441
  CDK     09212211122D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.2594    3.4502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646    1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681    1.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5662    1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    1.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1642    1.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4607    1.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7623    1.2227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335    1.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    3.4594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435    4.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339    3.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309    4.2188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9421    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2436    1.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239    1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248   -0.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433    5.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422    6.4605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3441    6.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9  3  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H19NO8/c12-4-2-1-3-5(13)19-11-8(16)6(14)7(15)9(20-11)10(17)18/h6-9,11,14-16H,1-4,12H2,(H,17,18)

> <InChIKey>
WFGXGNFRWHAPPN-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCCCN

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H19NO8

> <Major_Isotope_Mass>
293.11106656799996

> <ALogP>
-3.3215000000000012

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00441

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
5-Aminovaleric acid

> <Precursor_SMILES>
NCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)

> <Precursor_InChIKey>
JJMDCOVWQOJGCB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
117.0789

$$$$
BTM00442
  CDK     09212211122D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H14N2O3/c8-4-2-1-3-6(10)9-5-7(11)12/h1-5,8H2,(H,9,10)(H,11,12)

> <InChIKey>
MGIBZLQLEIMPGZ-UHFFFAOYSA-N

> <SMILES>
O=C(CCCCN)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H14N2O3

> <Major_Isotope_Mass>
174.10044230799997

> <ALogP>
-2.3559

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00442

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
5-Aminovaleric acid

> <Precursor_SMILES>
NCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)

> <Precursor_InChIKey>
JJMDCOVWQOJGCB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
117.0789

$$$$
BTM00443
  CDK     09212211122D

 38 41  0  0  0  0  0  0  0  0999 V2000
    8.0570   -3.8780    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5422   -3.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1075   -2.3789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5894   -3.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5869   -4.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1186   -4.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529   -2.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089    1.5002    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853    2.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830    3.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847    3.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482    5.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554   -1.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -2.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5223   -5.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6459    6.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1118    7.7389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1132    8.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3457    8.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3411    9.6783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8255    7.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    6.8287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8130    5.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2840    4.5668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5836   10.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4147   11.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523   10.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  4  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 10 16  1  0  0  0  0 
 11 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  9 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
  7 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
  4 25  1  0  0  0  0 
  1 26  1  0  0  0  0 
 27 23  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H25FO10S/c1-12-17(9-13-3-6-15(7-4-13)38(2,34)35)16-8-5-14(27)10-19(16)18(12)11-20(28)36-26-23(31)21(29)22(30)24(37-26)25(32)33/h3-10,21-24,26,29-31H,11H2,1-2H3,(H,32,33)/b17-9+

> <InChIKey>
POIVPBPDRVZPSG-RQZCQDPDSA-N

> <SMILES>
S(=O)(=O)(C1=CC=C(C=C2C3=C(C=C(F)C=C3)C(=C2C)CC(=O)OC4OC(C(O)C(O)C4O)C(O)=O)C=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H25FO10S

> <Major_Isotope_Mass>
548.11524622

> <ALogP>
2.1172999999999993

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00443

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
5-Fluoro-2-methyl-1-[[4-(methylsulfonyl)phenyl]methylene]-1H-indene-3-acetic acid

> <Precursor_SMILES>
CC1=C(CC(O)=O)C2=CC(F)=CC=C2C1=CC1=CC=C(C=C1)S(C)(=O)=O

> <Precursor_InChI>
InChI=1S/C20H17FO4S/c1-12-17(9-13-3-6-15(7-4-13)26(2,24)25)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)

> <Precursor_InChIKey>
MVGSNCBCUWPVDA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
372.0831

$$$$
BTM00444
  CDK     09212211122D

 30 32  0  0  0  0  0  0  0  0999 V2000
    8.0570   -3.8780    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5422   -3.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1075   -2.3789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5894   -3.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5869   -4.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1186   -4.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529   -2.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089    1.5002    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853    2.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830    3.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847    3.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554   -1.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -2.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5223   -5.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1089    8.8359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112    7.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788    8.0300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6459    6.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482    5.1780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  4  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 10 16  1  0  0  0  0 
 11 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  9 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
  7 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
  4 24  1  0  0  0  0 
  1 25  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 21  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H20FNO5S/c1-13-18(9-14-3-6-16(7-4-14)30(2,28)29)17-8-5-15(23)10-20(17)19(13)11-21(25)24-12-22(26)27/h3-10H,11-12H2,1-2H3,(H,24,25)(H,26,27)/b18-9+

> <InChIKey>
RCJNQPWPRUWXHN-GIJQJNRQSA-N

> <SMILES>
S(=O)(=O)(C1=CC=C(C=C2C3=C(C=C(F)C=C3)C(=C2C)CC(=O)NCC(O)=O)C=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H20FNO5S

> <Major_Isotope_Mass>
429.10462196000003

> <ALogP>
3.082899999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00444

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
5-Fluoro-2-methyl-1-[[4-(methylsulfonyl)phenyl]methylene]-1H-indene-3-acetic acid

> <Precursor_SMILES>
CC1=C(CC(O)=O)C2=CC(F)=CC=C2C1=CC1=CC=C(C=C1)S(C)(=O)=O

> <Precursor_InChI>
InChI=1S/C20H17FO4S/c1-12-17(9-13-3-6-15(7-4-13)26(2,24)25)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)

> <Precursor_InChIKey>
MVGSNCBCUWPVDA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
372.0831

$$$$
BTM00445
  CDK     09212211122D

 30 32  0  0  1  0  0  0  0  0999 V2000
   -2.5989   -1.5002    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7541   -2.9883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2176   -3.2992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8269   -4.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3186   -4.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9655   -2.0075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9622   -0.8924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2740    0.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4574   -1.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5090    4.7059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9028    3.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4114    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7878    2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1815    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0686   -0.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5500   -0.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4356   -1.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1642    1.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550    1.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2693    2.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8720    3.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  2  9  2  0  0  0  0 
 10  8  1  1  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  1  0  0  0 
 13 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 15 18  1  6  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 18  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H19FN2O12/c16-3-1-18(15(27)17-11(3)24)12-8(23)9(4(2-19)28-12)29-14-7(22)5(20)6(21)10(30-14)13(25)26/h1,4-10,12,14,19-23H,2H2,(H,25,26)(H,17,24,27)/t4-,5?,6?,7?,8-,9-,10?,12-,14?/m1/s1

> <InChIKey>
OODCSFCJIPJTFM-DYBFTMMESA-N

> <SMILES>
FC=1C(=O)NC(=O)N(C1)[C@@H]2O[C@H](CO)[C@H]([C@H]2O)OC3OC(C(O)=O)C(C(C3O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H19FN2O12

> <Major_Isotope_Mass>
438.092202268

> <ALogP>
-2.3019000000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00445

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
5-Fluorouridine

> <Precursor_SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(F)C(=O)NC1=O

> <Precursor_InChI>
InChI=1S/C9H11FN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1

> <Precursor_InChIKey>
FHIDNBAQOFJWCA-UAKXSSHOSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
262.0601

$$$$
BTM00446
  CDK     09212211122D

 30 32  0  0  1  0  0  0  0  0999 V2000
   10.8008    1.0968    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5019    0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5019   -1.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8008   -1.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2019   -1.9035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9019   -1.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029   -1.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9019    0.3465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2019    1.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029    1.0968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4478    2.5848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843    2.8957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3750    4.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833    4.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    1.6040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2397    0.4889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9279   -0.9783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7445    1.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -0.3394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707    0.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8537    1.5852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595   -0.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3695   -0.4301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014   -1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867   -2.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2974   -3.9065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7359   -3.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4142   -4.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8036   -2.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  2  9  2  0  0  0  0 
 10  8  1  1  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  1  0  0  0 
 13 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 15 18  1  6  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 17  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H19FN2O12/c16-3-1-18(15(27)17-11(3)24)12-9(5(20)4(2-19)28-12)29-14-8(23)6(21)7(22)10(30-14)13(25)26/h1,4-10,12,14,19-23H,2H2,(H,25,26)(H,17,24,27)/t4-,5-,6?,7?,8?,9-,10?,12-,14?/m1/s1

> <InChIKey>
NONXGAJDLRMAEY-RMFJTZEESA-N

> <SMILES>
FC=1C(=O)NC(=O)N(C1)[C@@H]2O[C@H](CO)[C@H]([C@H]2OC3OC(C(O)=O)C(C(C3O)O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H19FN2O12

> <Major_Isotope_Mass>
438.092202268

> <ALogP>
-2.3019000000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00446

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
5-Fluorouridine

> <Precursor_SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(F)C(=O)NC1=O

> <Precursor_InChI>
InChI=1S/C9H11FN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1

> <Precursor_InChIKey>
FHIDNBAQOFJWCA-UAKXSSHOSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
262.0601

$$$$
BTM00447
  CDK     09212211122D

 30 32  0  0  1  0  0  0  0  0999 V2000
   -2.5989   -1.5002    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7541   -2.9883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2176   -3.2992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8269   -4.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3186   -4.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9655   -2.0075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9622   -0.8924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2740    0.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4574   -1.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612  -11.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7568  -10.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2657   -9.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6436   -8.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0391   -7.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9279   -6.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4091   -6.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2964   -5.1504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0214   -7.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5120   -7.9223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1248   -8.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7256  -10.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  2  9  2  0  0  0  0 
 10  8  1  1  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  1  0  0  0 
 13 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 15 18  1  6  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 14  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H19FN2O12/c16-3-1-18(15(27)17-11(3)24)12-8(22)5(19)4(29-12)2-28-14-9(23)6(20)7(21)10(30-14)13(25)26/h1,4-10,12,14,19-23H,2H2,(H,25,26)(H,17,24,27)/t4-,5-,6?,7?,8-,9?,10?,12-,14?/m1/s1

> <InChIKey>
LBVGIWQLERKWSH-HFPXVPLUSA-N

> <SMILES>
FC=1C(=O)NC(=O)N(C1)[C@@H]2O[C@H](COC3OC(C(O)=O)C(C(C3O)O)O)[C@H]([C@H]2O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H19FN2O12

> <Major_Isotope_Mass>
438.092202268

> <ALogP>
-2.3019000000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00447

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
5-Fluorouridine

> <Precursor_SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(F)C(=O)NC1=O

> <Precursor_InChI>
InChI=1S/C9H11FN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1

> <Precursor_InChIKey>
FHIDNBAQOFJWCA-UAKXSSHOSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
262.0601

$$$$
BTM00448
  CDK     09212211122D

 22 23  0  0  1  0  0  0  0  0999 V2000
   -2.5989   -1.5002    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7541   -2.9883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2176   -3.2992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8269   -4.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3186   -4.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9655   -2.0075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9622   -0.8924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2740    0.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4574   -1.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4196   -6.3558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9279   -6.1982    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4723   -6.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0317   -7.6946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  2  9  2  0  0  0  0 
 10  8  1  1  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  1  0  0  0 
 13 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 15 18  1  6  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  2  0  0  0  0 
 20 14  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H11FN2O9S/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-14H,2H2,(H,11,15,16)(H,17,18,19)/t4-,5-,6-,8-/m1/s1

> <InChIKey>
RFRBNDWJGVLKHQ-UAKXSSHOSA-N

> <SMILES>
FC=1C(=O)NC(=O)N(C1)[C@@H]2O[C@H](COS(O)(=O)=O)[C@H]([C@H]2O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H11FN2O9S

> <Major_Isotope_Mass>
342.01692915200005

> <ALogP>
-0.7059999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00448

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
5-Fluorouridine

> <Precursor_SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(F)C(=O)NC1=O

> <Precursor_InChI>
InChI=1S/C9H11FN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1

> <Precursor_InChIKey>
FHIDNBAQOFJWCA-UAKXSSHOSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
262.0601

$$$$
BTM00449
  CDK     09212211122D

 22 23  0  0  1  0  0  0  0  0999 V2000
   -2.5989   -1.5002    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7541   -2.9883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2176   -3.2992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8269   -4.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3186   -4.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9655   -2.0075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9622   -0.8924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2740    0.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4574   -1.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8300   -2.9105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3381   -3.0661    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894   -3.7226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7504   -4.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  2  9  2  0  0  0  0 
 10  8  1  1  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  1  0  0  0 
 13 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 15 18  1  6  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  2  0  0  0  0 
 20 18  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H11FN2O9S/c10-3-1-12(9(16)11-7(3)15)8-5(14)6(4(2-13)20-8)21-22(17,18)19/h1,4-6,8,13-14H,2H2,(H,11,15,16)(H,17,18,19)/t4-,5-,6-,8-/m1/s1

> <InChIKey>
NEHMBWZZFPTFNU-UAKXSSHOSA-N

> <SMILES>
FC=1C(=O)NC(=O)N(C1)[C@@H]2O[C@H](CO)[C@H]([C@H]2O)OS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H11FN2O9S

> <Major_Isotope_Mass>
342.016929152

> <ALogP>
-0.7059999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00449

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
5-Fluorouridine

> <Precursor_SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(F)C(=O)NC1=O

> <Precursor_InChI>
InChI=1S/C9H11FN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1

> <Precursor_InChIKey>
FHIDNBAQOFJWCA-UAKXSSHOSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
262.0601

$$$$
BTM00450
  CDK     09212211122D

 22 23  0  0  1  0  0  0  0  0999 V2000
    7.1996   -0.8216    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9007   -1.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9007   -3.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1996   -3.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6007   -3.8218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3007   -3.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0018   -3.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3007   -1.5718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6007   -0.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0018   -0.8216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8466    0.6665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3831    0.9774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2262    2.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179    2.5057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3648   -0.3143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6385   -1.4294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3267   -2.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8567   -0.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4116   -4.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998   -3.3603    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3087   -1.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -3.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  2  9  2  0  0  0  0 
 10  8  1  1  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  1  0  0  0 
 13 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 15 18  1  6  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  2  0  0  0  0 
 20 17  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H11FN2O9S/c10-3-1-12(9(16)11-7(3)15)8-6(21-22(17,18)19)5(14)4(2-13)20-8/h1,4-6,8,13-14H,2H2,(H,11,15,16)(H,17,18,19)/t4-,5-,6-,8-/m1/s1

> <InChIKey>
IAQJAFDKVKXDEJ-UAKXSSHOSA-N

> <SMILES>
FC=1C(=O)NC(=O)N(C1)[C@@H]2O[C@H](CO)[C@H]([C@H]2OS(O)(=O)=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H11FN2O9S

> <Major_Isotope_Mass>
342.01692915200005

> <ALogP>
-0.7059999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00450

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
5-Fluorouridine

> <Precursor_SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(F)C(=O)NC1=O

> <Precursor_InChI>
InChI=1S/C9H11FN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1

> <Precursor_InChIKey>
FHIDNBAQOFJWCA-UAKXSSHOSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
262.0601

$$$$
BTM00451
  CDK     09212211122D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0025    1.0142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989    1.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932    3.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085    4.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897    4.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8918    3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1882    4.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4898    3.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7863    4.0411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    1.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6010    1.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059   -0.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992    1.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3096    3.2779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6092    4.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8995    3.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1965    4.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9077    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2092    1.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5895    1.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5904   -0.4853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    5.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9078    6.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3098    6.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  2 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13  1  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H19NO9/c15-2-1-5-3-6(16)11(7(17)4-5)23-14-10(20)8(18)9(19)12(24-14)13(21)22/h3-4,8-10,12,14,16-20H,1-2,15H2,(H,21,22)

> <InChIKey>
IOVKQAAWHRXVJY-UHFFFAOYSA-N

> <SMILES>
O(C1=C(O)C=C(CCN)C=C1O)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H19NO9

> <Major_Isotope_Mass>
345.10598118800004

> <ALogP>
-1.1580999999999988

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00451

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
5-Hydroxydopamine

> <Precursor_SMILES>
NCCC1=CC(O)=C(O)C(O)=C1

> <Precursor_InChI>
InChI=1S/C8H11NO3/c9-2-1-5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,1-2,9H2

> <Precursor_InChIKey>
LCAINUZZHIZKKS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
169.0738

$$$$
BTM00452
  CDK     09212211122D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.5681    2.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2718    1.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777    0.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5795   -0.4572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0186   -0.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209    0.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6172   -0.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6118   -1.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -2.7300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3268    1.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0304    2.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0356    4.0349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608    4.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5808    4.0394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8808    4.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8808    6.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1819    7.0258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5808    7.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858    8.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608    6.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    7.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1797    4.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4789    4.7889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    2.5391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  2 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H19NO9/c15-2-1-5-3-6(16)8(17)7(4-5)23-14-11(20)9(18)10(19)12(24-14)13(21)22/h3-4,9-12,14,16-20H,1-2,15H2,(H,21,22)

> <InChIKey>
RRGGRUSICORDTB-UHFFFAOYSA-N

> <SMILES>
OC1=C(O)C=C(CCN)C=C1OC2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H19NO9

> <Major_Isotope_Mass>
345.105981188

> <ALogP>
-1.1580999999999988

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00452

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
5-Hydroxydopamine

> <Precursor_SMILES>
NCCC1=CC(O)=C(O)C(O)=C1

> <Precursor_InChI>
InChI=1S/C8H11NO3/c9-2-1-5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,1-2,9H2

> <Precursor_InChIKey>
LCAINUZZHIZKKS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
169.0738

$$$$
BTM00453
  CDK     09212211122D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.4651    1.8768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1660    1.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1335    1.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1332    3.3776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325    1.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320   -0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311   -1.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0301   -0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3292   -1.1232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325   -1.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1665   -0.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4657   -1.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0632    1.8768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7641    1.1268    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7283   -0.0223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7999   -0.0223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  2 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H11NO6S/c9-2-1-5-3-6(10)8(7(11)4-5)15-16(12,13)14/h3-4,10-11H,1-2,9H2,(H,12,13,14)

> <InChIKey>
CDOADIXLHXFQND-UHFFFAOYSA-N

> <SMILES>
O(C1=C(O)C=C(CCN)C=C1O)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H11NO6S

> <Major_Isotope_Mass>
249.03070807199998

> <ALogP>
0.25130000000000036

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00453

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
5-Hydroxydopamine

> <Precursor_SMILES>
NCCC1=CC(O)=C(O)C(O)=C1

> <Precursor_InChI>
InChI=1S/C8H11NO3/c9-2-1-5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,1-2,9H2

> <Precursor_InChIKey>
LCAINUZZHIZKKS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
169.0738

$$$$
BTM00454
  CDK     09212211122D

 21 21  0  0  1  0  0  0  0  0999 V2000
   -1.3100   -2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291    2.5334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0343    4.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    1.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4802    4.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811    4.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1808    2.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822    4.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364    7.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822    7.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871    8.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832    7.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  1  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O9/c1-5(3-2-4-6(13)14)20-12-9(17)7(15)8(16)10(21-12)11(18)19/h5,7-10,12,15-17H,2-4H2,1H3,(H,13,14)(H,18,19)/t5-,7?,8?,9?,10?,12?/m0/s1

> <InChIKey>
SCDQRWUYPKDVPU-AMZKVBPTSA-N

> <SMILES>
O=C(O)CCC[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O9

> <Major_Isotope_Mass>
308.11073222

> <ALogP>
-2.8851000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00454

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
5-Hydroxyhexanoic acid

> <Precursor_SMILES>
CC(O)CCCC(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O3/c1-5(7)3-2-4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/t5-/m0/s1

> <Precursor_InChIKey>
YDCRNMJQROAWFT-YFKPBYRVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
132.0786

$$$$
BTM00455
  CDK     09212211122D

 21 21  0  0  1  0  0  0  0  0999 V2000
    1.2725    1.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343    4.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116   -1.9755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3100   -2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822    4.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832    7.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822    7.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871    8.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364    7.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811    4.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4802    4.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1808    2.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
 10  3  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O9/c1-5(13)3-2-4-6(14)20-12-9(17)7(15)8(16)10(21-12)11(18)19/h5,7-10,12-13,15-17H,2-4H2,1H3,(H,18,19)/t5-,7?,8?,9?,10?,12?/m0/s1

> <InChIKey>
VHKRXKFMAOTVFP-AMZKVBPTSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCC[C@@H](O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O9

> <Major_Isotope_Mass>
308.11073222

> <ALogP>
-3.042600000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00455

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
5-Hydroxyhexanoic acid

> <Precursor_SMILES>
CC(O)CCCC(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O3/c1-5(7)3-2-4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/t5-/m0/s1

> <Precursor_InChIKey>
YDCRNMJQROAWFT-YFKPBYRVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
132.0786

$$$$
BTM00456
  CDK     09212211122D

 13 12  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  1  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  2  0  0  0  0 
 11  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O6S/c1-5(12-13(9,10)11)3-2-4-6(7)8/h5H,2-4H2,1H3,(H,7,8)(H,9,10,11)/t5-/m0/s1

> <InChIKey>
KGATZUNREABMLS-YFKPBYRVSA-N

> <SMILES>
O=C(O)CCC[C@@H](OS(O)(=O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O6S

> <Major_Isotope_Mass>
212.03545910399998

> <ALogP>
-1.289200000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00456

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
5-Hydroxyhexanoic acid

> <Precursor_SMILES>
CC(O)CCCC(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O3/c1-5(7)3-2-4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/t5-/m0/s1

> <Precursor_InChIKey>
YDCRNMJQROAWFT-YFKPBYRVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
132.0786

$$$$
BTM00457
  CDK     09212211122D

 13 12  0  0  1  0  0  0  0  0999 V2000
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H15NO4/c1-6(10)3-2-4-7(11)9-5-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)/t6-/m0/s1

> <InChIKey>
YAFMZZZZHXVTEJ-LURJTMIESA-N

> <SMILES>
O=C(CCC[C@@H](O)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H15NO4

> <Major_Isotope_Mass>
189.10010796

> <ALogP>
-2.0770000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00457

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
5-Hydroxyhexanoic acid

> <Precursor_SMILES>
CC(O)CCCC(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O3/c1-5(7)3-2-4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/t5-/m0/s1

> <Precursor_InChIKey>
YDCRNMJQROAWFT-YFKPBYRVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
132.0786

$$$$
BTM00458
  CDK     09212211122D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -1.2997   -2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    0.2700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    4.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829    1.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    0.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4906    4.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1914    4.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1912    2.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925    4.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261    7.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925    7.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975    8.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1936    7.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  9  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H22N2O9/c13-3-4(1-2-5(14)10(18)19)22-12-8(17)6(15)7(16)9(23-12)11(20)21/h4-9,12,15-17H,1-3,13-14H2,(H,18,19)(H,20,21)

> <InChIKey>
ZFCONSVDTYVPSY-UHFFFAOYSA-N

> <SMILES>
O=C(O)C(N)CCC(OC1OC(C(O)=O)C(C(C1O)O)O)CN

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H22N2O9

> <Major_Isotope_Mass>
338.132530284

> <ALogP>
-4.6165

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00458

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
5-Hydroxylysine

> <Precursor_SMILES>
NCC(O)CCC(N)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)

> <Precursor_InChIKey>
YSMODUONRAFBET-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
162.1004

$$$$
BTM00459
  CDK     09212211122D

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13  9  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H14N2O6S/c7-3-4(14-15(11,12)13)1-2-5(8)6(9)10/h4-5H,1-3,7-8H2,(H,9,10)(H,11,12,13)

> <InChIKey>
OPOSYHWGLWGNQD-UHFFFAOYSA-N

> <SMILES>
O=C(O)C(N)CCC(OS(O)(=O)=O)CN

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H14N2O6S

> <Major_Isotope_Mass>
242.05725716799998

> <ALogP>
-3.0205999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00459

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
5-Hydroxylysine

> <Precursor_SMILES>
NCC(O)CCC(N)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)

> <Precursor_InChIKey>
YSMODUONRAFBET-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
162.1004

$$$$
BTM00460
  CDK     09212211122D

 15 14  0  0  0  0  0  0  0  0999 V2000
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H17N3O4/c9-3-5(12)1-2-6(10)8(15)11-4-7(13)14/h5-6,12H,1-4,9-10H2,(H,11,15)(H,13,14)

> <InChIKey>
CXEOYMYUMBUKDI-UHFFFAOYSA-N

> <SMILES>
O=C(C(N)CCC(O)CN)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H17N3O4

> <Major_Isotope_Mass>
219.121906024

> <ALogP>
-3.8084000000000007

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00460

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
5-Hydroxylysine

> <Precursor_SMILES>
NCC(O)CCC(N)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)

> <Precursor_InChIKey>
YSMODUONRAFBET-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
162.1004

$$$$
BTM00461
  CDK     09212211122D

 30 32  0  0  1  0  0  0  0  0999 V2000
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7541   -2.9883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2176   -3.2992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8269   -4.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3186   -4.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9655   -2.0075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9622   -0.8924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2740    0.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4574   -1.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5090    4.7059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9028    3.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4114    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7878    2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1815    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0686   -0.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5500   -0.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4356   -1.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1642    1.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550    1.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2693    2.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8720    3.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  2  9  1  0  0  0  0 
 10  9  1  1  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  1  0  0  0 
 13 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 15 18  1  6  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 18  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H23N3O11/c1-4-2-19(16(27)18-12(4)17)13-9(24)10(5(3-20)28-13)29-15-8(23)6(21)7(22)11(30-15)14(25)26/h2,5-11,13,15,20-24H,3H2,1H3,(H,25,26)(H2,17,18,27)/t5-,6?,7?,8?,9-,10-,11?,13-,15?/m1/s1

> <InChIKey>
DGNZCAZHESLUHG-UMLJBZGOSA-N

> <SMILES>
O=C1N=C(N)C(C)=CN1[C@@H]2O[C@H](CO)[C@H]([C@H]2O)OC3OC(C(O)=O)C(C(C3O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H23N3O11

> <Major_Isotope_Mass>
433.133258556

> <ALogP>
-2.9063999999999965

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00461

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
5-Methylcytidine

> <Precursor_SMILES>
CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N=C1N

> <Precursor_InChI>
InChI=1S/C10H15N3O5/c1-4-2-13(10(17)12-8(4)11)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,3H2,1H3,(H2,11,12,17)/t5-,6-,7-,9-/m1/s1

> <Precursor_InChIKey>
ZAYHVCMSTBRABG-JXOAFFINSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
257.1011

$$$$
BTM00462
  CDK     09212211122D

 30 32  0  0  1  0  0  0  0  0999 V2000
    5.6029   -1.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9019   -1.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2019   -1.9035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5019   -1.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8008   -1.9037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5019    0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8008    1.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2019    1.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9019    0.3465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029    1.0968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4478    2.5848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843    2.8957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3750    4.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833    4.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    1.6040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2397    0.4889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9279   -0.9783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7445    1.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -0.3394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707    0.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8537    1.5852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595   -0.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3695   -0.4301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014   -1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867   -2.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2974   -3.9065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7359   -3.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4142   -4.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8036   -2.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  2  9  1  0  0  0  0 
 10  9  1  1  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  1  0  0  0 
 13 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 15 18  1  6  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 17  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H23N3O11/c1-4-2-19(16(27)18-12(4)17)13-10(6(21)5(3-20)28-13)29-15-9(24)7(22)8(23)11(30-15)14(25)26/h2,5-11,13,15,20-24H,3H2,1H3,(H,25,26)(H2,17,18,27)/t5-,6-,7?,8?,9?,10-,11?,13-,15?/m1/s1

> <InChIKey>
VSBFJEPKDZVQSL-FLKFJNQUSA-N

> <SMILES>
O=C1N=C(N)C(C)=CN1[C@@H]2O[C@H](CO)[C@H]([C@H]2OC3OC(C(O)=O)C(C(C3O)O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H23N3O11

> <Major_Isotope_Mass>
433.13325855600004

> <ALogP>
-2.9063999999999965

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00462

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
5-Methylcytidine

> <Precursor_SMILES>
CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N=C1N

> <Precursor_InChI>
InChI=1S/C10H15N3O5/c1-4-2-13(10(17)12-8(4)11)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,3H2,1H3,(H2,11,12,17)/t5-,6-,7-,9-/m1/s1

> <Precursor_InChIKey>
ZAYHVCMSTBRABG-JXOAFFINSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
257.1011

$$$$
BTM00463
  CDK     09212211122D

 30 32  0  0  1  0  0  0  0  0999 V2000
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7541   -2.9883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2176   -3.2992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8269   -4.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3186   -4.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9655   -2.0075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9622   -0.8924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2740    0.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4574   -1.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612  -11.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7568  -10.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2657   -9.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6436   -8.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0391   -7.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9279   -6.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4091   -6.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2964   -5.1504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0214   -7.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5120   -7.9223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1248   -8.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7256  -10.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  2  9  1  0  0  0  0 
 10  9  1  1  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  1  0  0  0 
 13 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 15 18  1  6  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 14  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H23N3O11/c1-4-2-19(16(27)18-12(4)17)13-9(23)6(20)5(29-13)3-28-15-10(24)7(21)8(22)11(30-15)14(25)26/h2,5-11,13,15,20-24H,3H2,1H3,(H,25,26)(H2,17,18,27)/t5-,6-,7?,8?,9-,10?,11?,13-,15?/m1/s1

> <InChIKey>
GOZIBFXQBWOGIW-GZCLDFAISA-N

> <SMILES>
O=C1N=C(N)C(C)=CN1[C@@H]2O[C@H](COC3OC(C(O)=O)C(C(C3O)O)O)[C@H]([C@H]2O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H23N3O11

> <Major_Isotope_Mass>
433.133258556

> <ALogP>
-2.9063999999999965

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00463

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
5-Methylcytidine

> <Precursor_SMILES>
CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N=C1N

> <Precursor_InChI>
InChI=1S/C10H15N3O5/c1-4-2-13(10(17)12-8(4)11)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,3H2,1H3,(H2,11,12,17)/t5-,6-,7-,9-/m1/s1

> <Precursor_InChIKey>
ZAYHVCMSTBRABG-JXOAFFINSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
257.1011

$$$$
BTM00464
  CDK     09212211122D

 30 32  0  0  1  0  0  0  0  0999 V2000
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7541   -2.9883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2176   -3.2992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8269   -4.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3186   -4.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9655   -2.0075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9622   -0.8924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2740    0.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4574   -1.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8986   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981   -1.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4971   -0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7963   -1.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4966    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7957    1.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1971    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1974    3.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1978   -3.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4968   -3.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8987   -3.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  2  9  1  0  0  0  0 
 10  9  1  1  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  1  0  0  0 
 13 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 15 18  1  6  0  0  0 
  5 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H23N3O11/c1-4-2-19(14-10(25)6(21)5(3-20)29-14)16(28)18-12(4)17-13-9(24)7(22)8(23)11(30-13)15(26)27/h2,5-11,13-14,20-25H,3H2,1H3,(H,26,27)(H,17,18,28)/t5-,6-,7?,8?,9?,10-,11?,13?,14-/m1/s1

> <InChIKey>
JCHQILLEMGNPPT-YPRGCCHOSA-N

> <SMILES>
O=C1N=C(NC2OC(C(O)C(O)C2O)C(O)=O)C(C)=CN1[C@@H]3O[C@H](CO)[C@H]([C@H]3O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H23N3O11

> <Major_Isotope_Mass>
433.133258556

> <ALogP>
-2.7595999999999967

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00464

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
5-Methylcytidine

> <Precursor_SMILES>
CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N=C1N

> <Precursor_InChI>
InChI=1S/C10H15N3O5/c1-4-2-13(10(17)12-8(4)11)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,3H2,1H3,(H2,11,12,17)/t5-,6-,7-,9-/m1/s1

> <Precursor_InChIKey>
ZAYHVCMSTBRABG-JXOAFFINSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
257.1011

$$$$
BTM00465
  CDK     09212211122D

 22 23  0  0  1  0  0  0  0  0999 V2000
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7541   -2.9883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2176   -3.2992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8269   -4.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3186   -4.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9655   -2.0075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9622   -0.8924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2740    0.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4574   -1.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4196   -6.3558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9279   -6.1982    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4723   -6.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0317   -7.6946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  2  9  1  0  0  0  0 
 10  9  1  1  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  1  0  0  0 
 13 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 15 18  1  6  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  2  0  0  0  0 
 20 14  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H15N3O8S/c1-4-2-13(10(16)12-8(4)11)9-7(15)6(14)5(21-9)3-20-22(17,18)19/h2,5-7,9,14-15H,3H2,1H3,(H2,11,12,16)(H,17,18,19)/t5-,6-,7-,9-/m1/s1

> <InChIKey>
AFOUPGHJMFOWEK-JXOAFFINSA-N

> <SMILES>
O=C1N=C(N)C(C)=CN1[C@@H]2O[C@H](COS(O)(=O)=O)[C@H]([C@H]2O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H15N3O8S

> <Major_Isotope_Mass>
337.05798544000004

> <ALogP>
-1.3104999999999993

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00465

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
5-Methylcytidine

> <Precursor_SMILES>
CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N=C1N

> <Precursor_InChI>
InChI=1S/C10H15N3O5/c1-4-2-13(10(17)12-8(4)11)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,3H2,1H3,(H2,11,12,17)/t5-,6-,7-,9-/m1/s1

> <Precursor_InChIKey>
ZAYHVCMSTBRABG-JXOAFFINSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
257.1011

$$$$
BTM00466
  CDK     09212211122D

 22 23  0  0  1  0  0  0  0  0999 V2000
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7541   -2.9883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2176   -3.2992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8269   -4.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3186   -4.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9655   -2.0075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9622   -0.8924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2740    0.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4574   -1.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8300   -2.9105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3381   -3.0661    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894   -3.7226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7504   -4.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  2  9  1  0  0  0  0 
 10  9  1  1  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  1  0  0  0 
 13 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 15 18  1  6  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  2  0  0  0  0 
 20 18  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H15N3O8S/c1-4-2-13(10(16)12-8(4)11)9-6(15)7(5(3-14)20-9)21-22(17,18)19/h2,5-7,9,14-15H,3H2,1H3,(H2,11,12,16)(H,17,18,19)/t5-,6-,7-,9-/m1/s1

> <InChIKey>
AOHXZIPXTDJCHO-JXOAFFINSA-N

> <SMILES>
O=C1N=C(N)C(C)=CN1[C@@H]2O[C@H](CO)[C@H]([C@H]2O)OS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H15N3O8S

> <Major_Isotope_Mass>
337.05798544

> <ALogP>
-1.3104999999999993

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00466

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
5-Methylcytidine

> <Precursor_SMILES>
CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N=C1N

> <Precursor_InChI>
InChI=1S/C10H15N3O5/c1-4-2-13(10(17)12-8(4)11)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,3H2,1H3,(H2,11,12,17)/t5-,6-,7-,9-/m1/s1

> <Precursor_InChIKey>
ZAYHVCMSTBRABG-JXOAFFINSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
257.1011

$$$$
BTM00467
  CDK     09212211122D

 22 23  0  0  1  0  0  0  0  0999 V2000
    2.0018   -3.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3007   -3.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6007   -3.8218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9007   -3.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1996   -3.8220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9007   -1.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1996   -0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6007   -0.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3007   -1.5718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0018   -0.8216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8466    0.6665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3831    0.9774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2262    2.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179    2.5057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3648   -0.3143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6385   -1.4294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3267   -2.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8567   -0.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4116   -4.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998   -3.3603    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3087   -1.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -3.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  2  9  1  0  0  0  0 
 10  9  1  1  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  1  0  0  0 
 13 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 15 18  1  6  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  2  0  0  0  0 
 20 17  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H15N3O8S/c1-4-2-13(10(16)12-8(4)11)9-7(21-22(17,18)19)6(15)5(3-14)20-9/h2,5-7,9,14-15H,3H2,1H3,(H2,11,12,16)(H,17,18,19)/t5-,6-,7-,9-/m1/s1

> <InChIKey>
KOLVDCWFMXZKDW-JXOAFFINSA-N

> <SMILES>
O=C1N=C(N)C(C)=CN1[C@@H]2O[C@H](CO)[C@H]([C@H]2OS(O)(=O)=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H15N3O8S

> <Major_Isotope_Mass>
337.05798544000004

> <ALogP>
-1.3104999999999993

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00467

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
5-Methylcytidine

> <Precursor_SMILES>
CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N=C1N

> <Precursor_InChI>
InChI=1S/C10H15N3O5/c1-4-2-13(10(17)12-8(4)11)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,3H2,1H3,(H2,11,12,17)/t5-,6-,7-,9-/m1/s1

> <Precursor_InChIKey>
ZAYHVCMSTBRABG-JXOAFFINSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
257.1011

$$$$
BTM00468
  CDK     09212211122D

 45 48  0  0  0  0  0  0  0  0999 V2000
  -10.3957    5.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3959    3.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6951    3.0010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9940    3.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9937    5.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6946    6.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2927    6.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2931    3.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5921    3.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8912    3.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8915    1.5019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1901    3.7521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0970    3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7970    0.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981    0.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4970    3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7970    3.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9164    2.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2190    3.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2242    5.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5278    5.9729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9268    5.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9369    7.4954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042    5.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082    5.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5153    2.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8171    3.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5099    1.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
  2 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 19 30  1  0  0  0  0 
 20 31  1  0  0  0  0 
 16 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 13 33  1  0  0  0  0 
 34 23  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  1  0  0  0  0 
 34 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 36 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 43 45  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H33N7O12/c1-33-12(8-28-11-4-2-10(3-5-11)21(39)30-13(23(40)41)6-7-14(34)35)9-29-20-15(33)22(32-26(27)31-20)45-25-18(38)16(36)17(37)19(44-25)24(42)43/h2-5,12-13,16-19,25,28,36-38H,6-9H2,1H3,(H,30,39)(H,34,35)(H,40,41)(H,42,43)(H3,27,29,31,32)

> <InChIKey>
QFTGJYLIAHOCBK-UHFFFAOYSA-N

> <SMILES>
O=C(NC(C(=O)O)CCC(=O)O)C1=CC=C(NCC2N(C3=C(OC4OC(C(O)C(O)C4O)C(O)=O)N=C(N)N=C3NC2)C)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H33N7O12

> <Major_Isotope_Mass>
635.218719496

> <ALogP>
-1.9143000000000001

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00468

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
5-Methyltetrahydrofolic acid

> <Precursor_SMILES>
CN1C(CNC2=CC=C(C=C2)C(=O)NC(CCC(O)=O)C(O)=O)CNC2=NC(N)=NC(O)=C12

> <Precursor_InChI>
InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)

> <Precursor_InChIKey>
ZNOVTXRBGFNYRX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
459.1866

$$$$
BTM00469
  CDK     09212211122D

 45 48  0  0  0  0  0  0  0  0999 V2000
  -10.3957    5.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3959    3.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6951    3.0010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9940    3.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9937    5.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6946    6.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2927    6.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2931    3.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5921    3.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8912    3.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8915    1.5019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1901    3.7521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0970    3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7970    0.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981    0.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4970    3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7970    3.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1986    0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4981    1.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7971    0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0963    1.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7966   -0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0957   -1.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4971   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4974   -3.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4978    3.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7968    3.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1987    3.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
  2 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 19 30  1  0  0  0  0 
 20 31  1  0  0  0  0 
 16 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 13 33  1  0  0  0  0 
 26 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  1  0  0  0  0 
 34 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 36 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 43 45  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H33N7O12/c1-33-12(8-27-11-4-2-10(3-5-11)21(39)29-13(24(41)42)6-7-14(34)35)9-28-20-15(33)22(40)31-26(30-20)32-23-18(38)16(36)17(37)19(45-23)25(43)44/h2-5,12-13,16-19,23,27,36-38H,6-9H2,1H3,(H,29,39)(H,34,35)(H,41,42)(H,43,44)(H3,28,30,31,32,40)

> <InChIKey>
LUVDXOCCFUFVLO-UHFFFAOYSA-N

> <SMILES>
O=C(NC(C(=O)O)CCC(=O)O)C1=CC=C(NCC2N(C3=C(O)N=C(NC4OC(C(O)C(O)C4O)C(O)=O)N=C3NC2)C)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H33N7O12

> <Major_Isotope_Mass>
635.218719496

> <ALogP>
-1.61

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00469

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
5-Methyltetrahydrofolic acid

> <Precursor_SMILES>
CN1C(CNC2=CC=C(C=C2)C(=O)NC(CCC(O)=O)C(O)=O)CNC2=NC(N)=NC(O)=C12

> <Precursor_InChI>
InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)

> <Precursor_InChIKey>
ZNOVTXRBGFNYRX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
459.1866

$$$$
BTM00470
  CDK     09212211122D

 17 16  0  0  0  0  0  0  0  0999 V2000
   15.5885   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H14N2O6/c12-6(10-4-8(14)15)2-1-3-7(13)11-5-9(16)17/h1-5H2,(H,10,12)(H,11,13)(H,14,15)(H,16,17)

> <InChIKey>
WOACFZHTODURQC-UHFFFAOYSA-N

> <SMILES>
O=C(O)CNC(=O)CCCC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H14N2O6

> <Major_Isotope_Mass>
246.08518616799998

> <ALogP>
-2.371200000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00470

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
5-[(Carboxymethyl)amino]-5-oxopentanoic acid

> <Precursor_SMILES>
OC(=O)CCCC(=O)NCC(O)=O

> <Precursor_InChI>
InChI=1S/C7H11NO5/c9-5(8-4-7(12)13)2-1-3-6(10)11/h1-4H2,(H,8,9)(H,10,11)(H,12,13)

> <Precursor_InChIKey>
NBLKTRLPZFCMJG-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
189.0637

$$$$
BTM00471
  CDK     09212211122D

 17 16  0  0  0  0  0  0  0  0999 V2000
    5.1962   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H14N2O6/c12-6(2-1-3-8(14)15)10-4-7(13)11-5-9(16)17/h1-5H2,(H,10,12)(H,11,13)(H,14,15)(H,16,17)

> <InChIKey>
HZZXEPJLURXNST-UHFFFAOYSA-N

> <SMILES>
O=C(CNC(=O)CCCC(=O)O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H14N2O6

> <Major_Isotope_Mass>
246.08518616799998

> <ALogP>
-2.371200000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00471

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
5-[(Carboxymethyl)amino]-5-oxopentanoic acid

> <Precursor_SMILES>
OC(=O)CCCC(=O)NCC(O)=O

> <Precursor_InChI>
InChI=1S/C7H11NO5/c9-5(8-4-7(12)13)2-1-3-6(10)11/h1-4H2,(H,8,9)(H,10,11)(H,12,13)

> <Precursor_InChIKey>
NBLKTRLPZFCMJG-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
189.0637

$$$$
BTM00472
  CDK     09212211122D

 33 37  0  0  1  0  0  0  0  0999 V2000
   -5.5289   -2.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9300   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300   -2.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6300   -0.5900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3300    0.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9700   -0.5900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2700    0.1600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2700    1.6600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6900    2.1200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1538    3.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5700    0.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    3.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    2.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    1.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300    0.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9300    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300   -0.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0878    6.3924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0867    5.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5781    5.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0516    7.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5755    4.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0447    4.7572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099    3.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6406    2.7331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6211    3.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1093    1.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5777    2.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6404    0.4960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  8 13  1  1  0  0  0 
  9 14  1  1  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6 16  1  1  0  0  0 
  7 17  1  6  0  0  0 
 17 18  1  0  0  0  0 
  4 18  1  0  0  0  0 
  5 19  1  1  0  0  0 
  5 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 11  1  0  0  0  0 
 28 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C25H38O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h12,14-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,14-,15-,16-,17-,18?,19?,20?,21?,23?,24-,25-/m0/s1

> <InChIKey>
CLQMBSSRTBUNDV-KWZQCUQESA-N

> <SMILES>
O=C1C[C@H]2[C@]([C@@H]3[C@H]([C@H]4[C@]([C@@H](OC5OC(C(C(C5O)O)O)C(O)=O)CC4)(C)CC3)CC2)(C)CC1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C25H38O8

> <Major_Isotope_Mass>
466.25666817599995

> <ALogP>
-1.6267999999999991

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00472

> <Reaction>
17-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0163

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
5alpha-Dihydrotestosterone

> <Precursor_SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C

> <Precursor_InChI>
InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1

> <Precursor_InChIKey>
NVKAWKQGWWIWPM-ABEVXSGRSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
290.2245

$$$$
BTM00473
  CDK     09212211122D

 32 36  0  0  1  0  0  0  0  0999 V2000
    4.0736    3.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100    2.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1800    1.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1800    0.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8900   -0.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4100    0.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7100   -0.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7100   -2.0500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0100   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -2.0500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6089   -2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3365    3.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2067   -4.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2009   -2.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5166   -2.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8205   -2.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5034   -0.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7979    0.2399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2106    0.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9136   -0.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9081   -2.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2054    1.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5019    2.4773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9038    2.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  7 13  1  6  0  0  0 
  8 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  5 15  1  6  0  0  0 
  6 16  1  1  0  0  0 
 16 17  1  0  0  0  0 
  3 17  1  0  0  0  0 
  4 18  1  1  0  0  0 
 18 19  1  0  0  0  0 
  2 19  1  0  0  0  0 
  3 20  1  1  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 11  1  0  0  0  0 
 27 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H36O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h11-16,18-21,23,26-28H,2-10H2,1H3,(H,29,30)/t11-,12+,13-,14+,15+,16-,18?,19?,20?,21?,23?,24-/m0/s1

> <InChIKey>
JGNAYBFRYHOLMC-KIVXNMKSSA-N

> <SMILES>
O=C1[C@@]2([C@H]([C@H]3[C@@H]([C@@H]4[C@H](C[C@H](OC5OC(C(C(C5O)O)O)C(O)=O)CC4)CC3)CC2)CC1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H36O8

> <Major_Isotope_Mass>
452.241018112

> <ALogP>
-2.0629000000000017

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00473

> <Reaction>
3-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0157

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
5alpha-Estran-3alpha-ol-17-one

> <Precursor_SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)CC[C@]12[H]

> <Precursor_InChI>
InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-16,19H,2-10H2,1H3/t11-,12+,13-,14+,15+,16-,18-/m0/s1

> <Precursor_InChIKey>
UOUIARGWRPHDBX-CQZDKXCPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
276.2089

$$$$
BTM00474
  CDK     09212211122D

 24 27  0  0  1  0  0  0  0  0999 V2000
    4.0736    3.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100    2.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1800    1.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1800    0.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8900   -0.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4100    0.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7100   -0.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7100   -2.0500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0100   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -2.0500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6089   -2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3365    3.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2070   -2.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9081   -2.0504    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9441   -0.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8724   -0.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  7 13  1  6  0  0  0 
  8 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  5 15  1  6  0  0  0 
  6 16  1  1  0  0  0 
 16 17  1  0  0  0  0 
  3 17  1  0  0  0  0 
  4 18  1  1  0  0  0 
 18 19  1  0  0  0  0 
  2 19  1  0  0  0  0 
  3 20  1  1  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  2  0  0  0  0 
 22 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H28O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h11-16H,2-10H2,1H3,(H,20,21,22)/t11-,12+,13-,14+,15+,16-,18-/m0/s1

> <InChIKey>
UBURXZNPPNGRDO-CQZDKXCPSA-N

> <SMILES>
O=C1[C@@]2([C@H]([C@H]3[C@@H]([C@@H]4[C@H](C[C@H](OS(O)(=O)=O)CC4)CC3)CC2)CC1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H28O5S

> <Major_Isotope_Mass>
356.165744996

> <ALogP>
-0.4670000000000007

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00474

> <Reaction>
3-OH-Sulfation of sterol

> <Reaction_ID>
BTMR0503

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
5alpha-Estran-3alpha-ol-17-one

> <Precursor_SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)CC[C@]12[H]

> <Precursor_InChI>
InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-16,19H,2-10H2,1H3/t11-,12+,13-,14+,15+,16-,18-/m0/s1

> <Precursor_InChIKey>
UOUIARGWRPHDBX-CQZDKXCPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
276.2089

$$$$
BTM00475
  CDK     09212211122D

 26 28  0  0  1  0  0  0  0  0999 V2000
    0.9200    1.4300    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000    0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -0.9900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3853   -2.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830   -3.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8529   -2.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100   -0.5300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100    0.9700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0100    0.9700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0707    2.0307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0100   -0.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707   -1.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9146   -0.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9146    1.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182   -4.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3076   -5.2851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677   -6.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2245   -7.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6810   -8.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2406   -5.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7061   -6.2353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7749   -4.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7817   -3.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7614   -7.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2215   -9.2536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949   -7.5106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  3  7  1  0  0  0  0 
  8  7  1  1  0  0  0 
  1  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
  7 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  2 13  1  0  0  0  0 
  2 14  1  0  0  0  0 
 15  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H20N2O9S/c1-14(2)8(16-9(20)3(15)10(16)26-14)12(23)25-13-6(19)4(17)5(18)7(24-13)11(21)22/h3-8,10,13,17-19H,15H2,1-2H3,(H,21,22)/t3-,4?,5?,6?,7?,8+,10-,13?/m1/s1

> <InChIKey>
UVPKFBKWGWLFJI-CIRIELLHSA-N

> <SMILES>
S1C([C@H](C(=O)OC2OC(C(O)C(O)C2O)C(O)=O)N3[C@H]1[C@H](N)C3=O)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H20N2O9S

> <Major_Isotope_Mass>
392.08895122

> <ALogP>
-2.4239999999999995

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00475

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
6-Aminopenicillanic acid

> <Precursor_SMILES>
CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(O)=O

> <Precursor_InChI>
InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1

> <Precursor_InChIKey>
NGHVIOIJCVXTGV-ALEPSDHESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
216.0568

$$$$
BTM00476
  CDK     09212211122D

 18 19  0  0  1  0  0  0  0  0999 V2000
    0.9200    1.4300    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000    0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -0.9900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3853   -2.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830   -3.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100   -0.5300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100    0.9700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0100    0.9700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0707    2.0307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0100   -0.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707   -1.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9146   -0.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9146    1.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2510   -5.8882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7858   -4.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7881   -3.3462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182   -4.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8529   -2.7261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  4  5  2  0  0  0  0 
  3  6  1  0  0  0  0 
  7  6  1  1  0  0  0 
  1  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  8 10  1  0  0  0  0 
  6 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  2 12  1  0  0  0  0 
  2 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  4  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H15N3O4S/c1-10(2)6(7(16)12-3-4(14)15)13-8(17)5(11)9(13)18-10/h5-6,9H,3,11H2,1-2H3,(H,12,16)(H,14,15)/t5-,6+,9-/m1/s1

> <InChIKey>
IGYBZUGKCROHBM-QIOHGKGESA-N

> <SMILES>
S1C([C@H](C(=O)NCC(O)=O)N2[C@H]1[C@H](N)C2=O)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H15N3O4S

> <Major_Isotope_Mass>
273.07832696

> <ALogP>
-1.4584000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00476

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
6-Aminopenicillanic acid

> <Precursor_SMILES>
CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(O)=O

> <Precursor_InChI>
InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1

> <Precursor_InChIKey>
NGHVIOIJCVXTGV-ALEPSDHESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
216.0568

$$$$
BTM00477
  CDK     09212211122D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -3.6089    1.5002    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9081   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9136    0.7678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2106    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5034    0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7979    1.5399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5166   -0.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8205   -1.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2009   -1.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2067   -2.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2054    3.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5019    3.7773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9038    3.7684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  6 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  2 11  1  0  0  0  0 
  8 12  2  0  0  0  0 
 13  4  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H12ClNO9/c14-3-1-4-6(23-13(21)15-4)2-5(3)22-12-9(18)7(16)8(17)10(24-12)11(19)20/h1-2,7-10,12,16-18H,(H,15,21)(H,19,20)

> <InChIKey>
FECWRMCLWLJFHA-UHFFFAOYSA-N

> <SMILES>
ClC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C3OC(NC3=C1)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H12ClNO9

> <Major_Isotope_Mass>
361.020058644

> <ALogP>
0.6636

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00477

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
6-Hydroxychlorzoxazone

> <Precursor_SMILES>
OC1=C(Cl)C=C2NC(=O)OC2=C1

> <Precursor_InChI>
InChI=1S/C7H4ClNO3/c8-3-1-4-6(2-5(3)10)12-7(11)9-4/h1-2,10H,(H,9,11)

> <Precursor_InChIKey>
AGLXDWOTVQZHIQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
184.9879

$$$$
BTM00478
  CDK     09212211122D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.5217    5.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217    5.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2666    6.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0123    8.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2342    6.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9800    5.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4800    5.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2344    6.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7344    6.8829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2249    4.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2760    4.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706    2.9982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762    4.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5262    2.9944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762    1.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7662    1.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5126    0.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5262    2.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0262    2.9895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7662    4.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5169    5.6130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5260    0.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757   -0.9036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0260    0.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  2 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 13  1  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H19NO9/c15-2-1-5-3-7(17)8(4-6(5)16)23-14-11(20)9(18)10(19)12(24-14)13(21)22/h3-4,9-12,14,16-20H,1-2,15H2,(H,21,22)

> <InChIKey>
CKIYHVFQEKPSPA-UHFFFAOYSA-N

> <SMILES>
O(C1=C(O)C=C(CCN)C(=C1)O)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H19NO9

> <Major_Isotope_Mass>
345.10598118800004

> <ALogP>
-1.1580999999999988

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00478

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
6-Hydroxydopamine

> <Precursor_SMILES>
NCCC1=CC(O)=C(O)C=C1O

> <Precursor_InChI>
InChI=1S/C8H11NO3/c9-2-1-5-3-7(11)8(12)4-6(5)10/h3-4,10-12H,1-2,9H2

> <Precursor_InChIKey>
DIVDFFZHCJEHGG-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
169.0738

$$$$
BTM00479
  CDK     09212211122D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -4.8911    4.5810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5893    3.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5837    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8801    1.5804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2816    1.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    2.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3166    1.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3220    0.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743   -0.6569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908    3.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2929    4.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3056    4.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073    3.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6177    2.3347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173    1.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2076    2.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5046    1.5753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158    3.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5173    4.5804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8976    4.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    6.0978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170    0.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2159   -0.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179   -0.6660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  2 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 13 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H19NO9/c15-2-1-5-3-6(16)7(17)4-8(5)23-14-11(20)9(18)10(19)12(24-14)13(21)22/h3-4,9-12,14,16-20H,1-2,15H2,(H,21,22)

> <InChIKey>
RDXWURGHXWNXBJ-UHFFFAOYSA-N

> <SMILES>
OC1=C(O)C=C(CCN)C(=C1)OC2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H19NO9

> <Major_Isotope_Mass>
345.10598118800004

> <ALogP>
-1.1580999999999988

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00479

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
6-Hydroxydopamine

> <Precursor_SMILES>
NCCC1=CC(O)=C(O)C=C1O

> <Precursor_InChI>
InChI=1S/C8H11NO3/c9-2-1-5-3-7(11)8(12)4-6(5)10/h3-4,10-12H,1-2,9H2

> <Precursor_InChIKey>
DIVDFFZHCJEHGG-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
169.0738

$$$$
BTM00480
  CDK     09212211122D

 24 25  0  0  0  0  0  0  0  0999 V2000
    1.6155    1.6117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138    2.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081    3.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6046    4.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940    4.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904    3.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5921    4.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8885    3.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1902    4.5856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2847    2.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826    1.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5812    1.5943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9062    3.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    2.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162    1.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5066    2.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8036    1.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5148    3.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8163    4.5943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1966    4.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1975    6.1117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2160    0.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5149   -0.6524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9168   -0.6520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  2 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 13  4  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H19NO9/c15-2-1-5-3-8(7(17)4-6(5)16)23-14-11(20)9(18)10(19)12(24-14)13(21)22/h3-4,9-12,14,16-20H,1-2,15H2,(H,21,22)

> <InChIKey>
DZKCSBQTZOZKCH-UHFFFAOYSA-N

> <SMILES>
OC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C(CCN)C(=C1)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H19NO9

> <Major_Isotope_Mass>
345.10598118800004

> <ALogP>
-1.1580999999999988

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00480

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
6-Hydroxydopamine

> <Precursor_SMILES>
NCCC1=CC(O)=C(O)C=C1O

> <Precursor_InChI>
InChI=1S/C8H11NO3/c9-2-1-5-3-7(11)8(12)4-6(5)10/h3-4,10-12H,1-2,9H2

> <Precursor_InChIKey>
DIVDFFZHCJEHGG-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
169.0738

$$$$
BTM00481
  CDK     09212211122D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.8978    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5992   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -1.5006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  2 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
  1 13  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H13NO3/c1-13-9-5-7(11)6(2-3-10)4-8(9)12/h4-5,11-12H,2-3,10H2,1H3

> <InChIKey>
QJPNZUPVNUCQJP-UHFFFAOYSA-N

> <SMILES>
O(C1=C(O)C=C(CCN)C(=C1)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H13NO3

> <Major_Isotope_Mass>
183.08954327599997

> <ALogP>
0.8951000000000005

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00481

> <Reaction>
Catechol O-methylation

> <Reaction_ID>
BTMR0211

> <Enzyme(s)>
EC 2.1.1.6

> <Biosystem>
HUMAN

> <Precursor_ID>
6-Hydroxydopamine

> <Precursor_SMILES>
NCCC1=CC(O)=C(O)C=C1O

> <Precursor_InChI>
InChI=1S/C8H11NO3/c9-2-1-5-3-7(11)8(12)4-6(5)10/h3-4,10-12H,1-2,9H2

> <Precursor_InChIKey>
DIVDFFZHCJEHGG-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
169.0738

$$$$
BTM00482
  CDK     09212211122D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.5881    3.5662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5858    4.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529    2.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853    2.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9081    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510    6.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6087   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9207   -3.7640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9261   -5.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6382   -6.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6472   -7.5141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276   -5.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0335   -6.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3208   -3.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0188   -3.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2278   -6.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2329   -7.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5242   -5.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  7 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  8 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  6 17  2  0  0  0  0 
  2 18  1  0  0  0  0 
 19 11  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H24N2O9/c1-8(22)20-4-3-9-7-21-11-6-13(12(28-2)5-10(9)11)29-19-16(25)14(23)15(24)17(30-19)18(26)27/h5-7,14-17,19,21,23-25H,3-4H2,1-2H3,(H,20,22)(H,26,27)

> <InChIKey>
BIRHYNBRXCOXLU-UHFFFAOYSA-N

> <SMILES>
O=C(NCCC=1C2=C(C=C(OC3OC(C(O)C(O)C3O)C(O)=O)C(=C2)OC)NC1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H24N2O9

> <Major_Isotope_Mass>
424.148180348

> <ALogP>
-0.4759999999999994

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00482

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
6-Hydroxymelatonin

> <Precursor_SMILES>
COC1=C(O)C=C2NC=C(CCNC(C)=O)C2=C1

> <Precursor_InChI>
InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)

> <Precursor_InChIKey>
OMYMRCXOJJZYKE-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
248.1160

$$$$
BTM00483
  CDK     09212211122D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -4.2279    6.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9314    7.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366    9.0830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298    6.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3333    7.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687    6.8452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9741    5.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758    4.5989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3224    4.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244    5.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2809    3.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714    2.3307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9709    0.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2613    0.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2572   -1.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5695    0.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    0.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713    2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8708    3.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3282    0.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3285   -1.4199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6271    0.8303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
 11  8  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H13NO9/c14-6-7(15)9(11(19)20)22-12(8(6)16)21-5-2-1-4(3-13-5)10(17)18/h1-3,6-9,12,14-16H,(H,17,18)(H,19,20)

> <InChIKey>
MNUSLHWXHQEJCL-UHFFFAOYSA-N

> <SMILES>
O=C(O)C1=CN=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H13NO9

> <Major_Isotope_Mass>
315.059030996

> <ALogP>
-1.5897000000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00483

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
6-Hydroxynicotinic acid

> <Precursor_SMILES>
OC(=O)C1=CN=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)

> <Precursor_InChIKey>
BLHCMGRVFXRYRN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
139.0269

$$$$
BTM00484
  CDK     09212211122D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.3220    0.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3168    1.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6133    2.3609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9848    2.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814    1.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833    2.3442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5888    3.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8904    4.5906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2922    4.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902    3.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149    1.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9254    0.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2249   -0.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5153    0.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8123   -0.6621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5234    1.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8250    2.3429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053    2.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2062    3.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2246   -2.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5236   -2.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9255   -2.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  3 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H13NO9/c14-5-2-1-4(3-13-5)11(20)22-12-8(17)6(15)7(16)9(21-12)10(18)19/h1-3,6-9,12,15-17H,(H,13,14)(H,18,19)

> <InChIKey>
SOVJPRHTCNJMEO-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C2=CN=C(O)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H13NO9

> <Major_Isotope_Mass>
315.059030996

> <ALogP>
-1.5897000000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00484

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
6-Hydroxynicotinic acid

> <Precursor_SMILES>
OC(=O)C1=CN=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)

> <Precursor_InChIKey>
BLHCMGRVFXRYRN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
139.0269

$$$$
BTM00485
  CDK     09212211122D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -4.5480   -4.1261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5478   -2.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8467   -1.8759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486   -1.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9496   -2.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6501   -1.8755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496   -0.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6496    0.3751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486    0.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2481   -0.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490   -2.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9489   -1.8753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490   -2.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2492   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483   -4.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9493   -4.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496   -6.3753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492   -4.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496   -4.8759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5478   -1.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8471   -2.6243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5473   -0.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  6 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  CHG  1   6   1
M  END
> <InChI>
InChI=1S/C12H13NO9/c14-5-2-1-4(11(18)19)3-13(5)10-8(17)6(15)7(16)9(22-10)12(20)21/h1-3,6-10,15-17H,(H2,18,19,20,21)/p+1

> <InChIKey>
YEQPZZOCTZAVLN-UHFFFAOYSA-O

> <SMILES>
O=C(O)C1=C[N+](=C(O)C=C1)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H14NO9

> <Major_Isotope_Mass>
316.06685602799996

> <ALogP>
-3.575

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00485

> <Reaction>
N-Glucuronidation of 3-substituted pyridine

> <Reaction_ID>
BTMR0173

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
6-Hydroxynicotinic acid

> <Precursor_SMILES>
OC(=O)C1=CN=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)

> <Precursor_InChIKey>
BLHCMGRVFXRYRN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
139.0269

$$$$
BTM00486
  CDK     09212211122D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.5975   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -0.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    2.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981    0.7496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  3  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H8N2O4/c11-6-2-1-5(3-9-6)8(14)10-4-7(12)13/h1-3H,4H2,(H,9,11)(H,10,14)(H,12,13)

> <InChIKey>
KBLVBXBGWZPAJA-UHFFFAOYSA-N

> <SMILES>
O=C(C1=CN=C(O)C=C1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H8N2O4

> <Major_Isotope_Mass>
196.048406736

> <ALogP>
-0.6241000000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00486

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
6-Hydroxynicotinic acid

> <Precursor_SMILES>
OC(=O)C1=CN=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)

> <Precursor_InChIKey>
BLHCMGRVFXRYRN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
139.0269

$$$$
BTM00487
  CDK     09212211122D

 39 42  0  0  1  0  0  0  0  0999 V2000
    7.2296  -15.4775    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1137  -14.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871  -14.9410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712  -13.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8820  -12.4703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3087  -12.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4245  -13.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7224  -12.2504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103  -10.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9221  -10.6332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1721   -9.3341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6841   -9.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735   -7.7150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0030   -7.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8457   -5.6137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4751   -5.0041    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1128   -6.4596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3178   -3.5123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0527   -2.9027    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -1.6589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2659   -3.7848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321   -1.8611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0212   -4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6654   -6.9674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7803   -7.9709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2476   -7.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213   -5.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3792   -5.4254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0070   -6.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8457   -7.5226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7961   -5.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231   -5.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1913   -4.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513   -3.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408   -2.4974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7453   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9113   -1.2786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561   -3.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3298   -3.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  6 10  1  0  0  0  0 
 11 10  1  6  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 19 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 13 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 25  1  0  0  0  0 
 25 26  1  1  0  0  0 
 24 27  1  1  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 27  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  1  0  0  0  0 
 31 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H22N4O16P2S/c21-6-7(22)11(15(25)26)35-16(8(6)23)34-10-4(1-32-38(30,31)36-37(27,28)29)33-14(9(10)24)20-3-19-5-12(20)17-2-18-13(5)39/h2-4,6-11,14,16,21-24H,1H2,(H,25,26)(H,30,31)(H,17,18,39)(H2,27,28,29)/t4-,6?,7?,8?,9-,10-,11?,14-,16?/m1/s1

> <InChIKey>
YTJVETJSZIJXFG-OBZILHKKSA-N

> <SMILES>
S=C1N=CNC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OP(=O)(O)O)O)[C@H]([C@H]3O)OC4OC(C(O)=O)C(C(C4O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H22N4O16P2S

> <Major_Isotope_Mass>
620.022674884

> <ALogP>
-2.9341

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00487

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
6-Mercaptopurine ribonucleoside 5'-diphosphate

> <Precursor_SMILES>
O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1NC=NC2=S

> <Precursor_InChI>
InChI=1S/C10H14N4O10P2S/c15-6-4(1-22-26(20,21)24-25(17,18)19)23-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)27/h2-4,6-7,10,15-16H,1H2,(H,20,21)(H,11,12,27)(H2,17,18,19)/t4-,6-,7-,10-/m1/s1

> <Precursor_InChIKey>
MHJZYMCYLFGDRD-KQYNXXCUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
443.9905

$$$$
BTM00488
  CDK     09212211122D

 39 42  0  0  1  0  0  0  0  0999 V2000
   -2.9567   -1.3898    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8450   -0.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1618    1.0842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3786    1.6311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954    0.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4164   -0.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2026   -2.2116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6902   -2.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963   -0.5870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3656    0.0254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6731    1.4897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1609    1.6482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9081    2.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4081    2.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1554    4.2526    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.7448    4.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6554    4.2557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    2.9583    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.9997    2.4423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9081    2.9615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6717    1.4816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4127    5.7303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7718    0.2863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6590   -0.7195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8180   -2.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2397   -0.0221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3759   -2.2478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0025   -1.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8381   -0.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7935   -2.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4192   -1.9293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1892   -2.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3522   -4.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1436   -5.1886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7475   -4.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9165   -6.4017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9565   -4.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3314   -4.6132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  6 10  1  0  0  0  0 
 11 10  1  6  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 19 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 13 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 25  1  0  0  0  0 
 25 26  1  1  0  0  0 
 24 27  1  1  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 26  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  1  0  0  0  0 
 31 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H22N4O16P2S/c21-6-4(1-32-38(30,31)36-37(27,28)29)33-14(20-3-19-5-12(20)17-2-18-13(5)39)10(6)34-16-9(24)7(22)8(23)11(35-16)15(25)26/h2-4,6-11,14,16,21-24H,1H2,(H,25,26)(H,30,31)(H,17,18,39)(H2,27,28,29)/t4-,6-,7?,8?,9?,10-,11?,14-,16?/m1/s1

> <InChIKey>
VDCZXYSZRHBBTK-HACPNWLVSA-N

> <SMILES>
S=C1N=CNC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OP(=O)(O)O)O)[C@H]([C@H]3OC4OC(C(O)=O)C(C(C4O)O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H22N4O16P2S

> <Major_Isotope_Mass>
620.022674884

> <ALogP>
-2.9341

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00488

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
6-Mercaptopurine ribonucleoside 5'-diphosphate

> <Precursor_SMILES>
O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1NC=NC2=S

> <Precursor_InChI>
InChI=1S/C10H14N4O10P2S/c15-6-4(1-22-26(20,21)24-25(17,18)19)23-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)27/h2-4,6-7,10,15-16H,1H2,(H,20,21)(H,11,12,27)(H2,17,18,19)/t4-,6-,7-,10-/m1/s1

> <Precursor_InChIKey>
MHJZYMCYLFGDRD-KQYNXXCUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
443.9905

$$$$
BTM00489
  CDK     09212211122D

 31 33  0  0  1  0  0  0  0  0999 V2000
   -1.0100    3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3065   -3.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -5.0560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7254   -6.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -7.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -9.0238    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427   -8.3207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723  -10.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7392   -9.8247    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1762   -8.4343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7439  -10.9385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0107   -9.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452  -10.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073   -4.5946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6057   -3.0946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8180   -2.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213   -5.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4053   -5.7456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1913   -4.8646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2697   -3.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3518   -3.6216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  6 10  1  0  0  0  0 
 11 10  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  1  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 19 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 13 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 25  1  0  0  0  0 
 25 26  1  6  0  0  0 
 24 27  1  6  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  2  0  0  0  0 
 29 27  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H14N4O13P2S2/c15-6-7(26-31(21,22)23)4(1-24-29(19,20)27-28(16,17)18)25-10(6)14-3-13-5-8(14)11-2-12-9(5)30/h2-4,6-7,10,15H,1H2,(H,19,20)(H,11,12,30)(H2,16,17,18)(H,21,22,23)/t4-,6-,7-,10-/m1/s1

> <InChIKey>
OGPWQEAQDXGXJJ-KQYNXXCUSA-N

> <SMILES>
S=C1N=CNC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OP(=O)(O)O)O)[C@H]([C@H]3O)OS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H14N4O13P2S2

> <Major_Isotope_Mass>
523.947401768

> <ALogP>
-1.3381999999999996

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00489

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
6-Mercaptopurine ribonucleoside 5'-diphosphate

> <Precursor_SMILES>
O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1NC=NC2=S

> <Precursor_InChI>
InChI=1S/C10H14N4O10P2S/c15-6-4(1-22-26(20,21)24-25(17,18)19)23-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)27/h2-4,6-7,10,15-16H,1H2,(H,20,21)(H,11,12,27)(H2,17,18,19)/t4-,6-,7-,10-/m1/s1

> <Precursor_InChIKey>
MHJZYMCYLFGDRD-KQYNXXCUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
443.9905

$$$$
BTM00490
  CDK     09212211122D

 31 33  0  0  1  0  0  0  0  0999 V2000
   -1.0100    3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3065   -3.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -5.0560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7254   -6.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -7.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -9.0238    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427   -8.3207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723  -10.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7392   -9.8247    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1762   -8.4343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7439  -10.9385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0107   -9.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452  -10.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073   -4.5946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6057   -3.0946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8180   -2.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213   -5.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8712    0.1639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6590   -0.7195    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995    0.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2177   -1.1351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  6 10  1  0  0  0  0 
 11 10  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  1  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 19 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 13 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 25  1  0  0  0  0 
 25 26  1  6  0  0  0 
 24 27  1  6  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  2  0  0  0  0 
 29 26  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H14N4O13P2S2/c15-6-4(1-24-29(19,20)27-28(16,17)18)25-10(7(6)26-31(21,22)23)14-3-13-5-8(14)11-2-12-9(5)30/h2-4,6-7,10,15H,1H2,(H,19,20)(H,11,12,30)(H2,16,17,18)(H,21,22,23)/t4-,6-,7-,10-/m1/s1

> <InChIKey>
DEPJWGPGCXYJFR-KQYNXXCUSA-N

> <SMILES>
S=C1N=CNC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OP(=O)(O)O)O)[C@H]([C@H]3OS(O)(=O)=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H14N4O13P2S2

> <Major_Isotope_Mass>
523.947401768

> <ALogP>
-1.3381999999999996

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00490

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
6-Mercaptopurine ribonucleoside 5'-diphosphate

> <Precursor_SMILES>
O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1NC=NC2=S

> <Precursor_InChI>
InChI=1S/C10H14N4O10P2S/c15-6-4(1-22-26(20,21)24-25(17,18)19)23-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)27/h2-4,6-7,10,15-16H,1H2,(H,20,21)(H,11,12,27)(H2,17,18,19)/t4-,6-,7-,10-/m1/s1

> <Precursor_InChIKey>
MHJZYMCYLFGDRD-KQYNXXCUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
443.9905

$$$$
BTM00491
  CDK     09212211122D

 28 30  0  0  0  0  0  0  0  0999 V2000
    5.1983   -0.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4970    1.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7962    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8016   -0.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0987   -1.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3915   -0.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6860   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4046    0.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7086    1.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0890    1.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0948    2.9916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0935   -3.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3899   -3.7769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7919   -3.7680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 10 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
  7 14  2  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  5 16  1  0  0  0  0 
 17  3  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H20O9/c1-26-12-5-4-10-6-9(2-3-11(10)8-12)7-13(20)27-19-16(23)14(21)15(22)17(28-19)18(24)25/h2-6,8,14-17,19,21-23H,7H2,1H3,(H,24,25)

> <InChIKey>
IPKOMFMTOUPAMM-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CC2=CC=3C(=CC(OC)=CC3)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H20O9

> <Major_Isotope_Mass>
392.11073222

> <ALogP>
0.686399999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00491

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
6-Methoxy-2-naphthylacetic acid

> <Precursor_SMILES>
COC1=CC2=C(C=C1)C=C(CC(O)=O)C=C2

> <Precursor_InChI>
InChI=1S/C13H12O3/c1-16-12-5-4-10-6-9(7-13(14)15)2-3-11(10)8-12/h2-6,8H,7H2,1H3,(H,14,15)

> <Precursor_InChIKey>
PHJFLPMVEFKEPL-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
216.0786

$$$$
BTM00492
  CDK     09212211122D

 20 21  0  0  0  0  0  0  0  0999 V2000
    5.1983   -0.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3942    0.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0951    1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0948    3.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7962    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4970    1.5006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  9 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
  6 13  2  0  0  0  0 
  7 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  4 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H15NO4/c1-20-13-5-4-11-6-10(2-3-12(11)8-13)7-14(17)16-9-15(18)19/h2-6,8H,7,9H2,1H3,(H,16,17)(H,18,19)

> <InChIKey>
WCTHHIMLFCVGQB-UHFFFAOYSA-N

> <SMILES>
O=C(CC1=CC=2C(=CC(OC)=CC2)C=C1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H15NO4

> <Major_Isotope_Mass>
273.10010796

> <ALogP>
1.6519999999999984

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00492

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
6-Methoxy-2-naphthylacetic acid

> <Precursor_SMILES>
COC1=CC2=C(C=C1)C=C(CC(O)=O)C=C2

> <Precursor_InChI>
InChI=1S/C13H12O3/c1-16-12-5-4-10-6-9(7-13(14)15)2-3-11(10)8-12/h2-6,8H,7H2,1H3,(H,14,15)

> <Precursor_InChIKey>
PHJFLPMVEFKEPL-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
216.0786

$$$$
BTM00493
  CDK     09212211122D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -1.0100    3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9081   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2078   -1.5008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5081   -0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5086    0.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8077    1.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2088    1.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2093    2.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9086    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6099    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8068   -1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1062   -0.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8060   -3.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  6 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H13N5O6S/c17-3-4(18)6(10(20)21)22-8(5(3)19)15-11-14-7-2(9(23)16-11)12-1-13-7/h1,3-6,8,17-19H,(H,20,21)(H3,12,13,14,15,16,23)

> <InChIKey>
UCDFAIAHGZBFBK-UHFFFAOYSA-N

> <SMILES>
S=C1NC(=NC2=C1NC=N2)NC3OC(C(O)C(O)C3O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H13N5O6S

> <Major_Isotope_Mass>
343.05865413600003

> <ALogP>
-1.1055000000000001

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00493

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
6-Thioguanine

> <Precursor_SMILES>
NC1=NC2=C(NC=N2)C(=S)N1

> <Precursor_InChI>
InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)

> <Precursor_InChIKey>
WYWHKKSPHMUBEB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
167.0265

$$$$
BTM00494
  CDK     09212211122D

 36 39  0  0  1  0  0  0  0  0999 V2000
    7.2296  -15.4775    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1137  -14.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871  -14.9410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712  -13.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8820  -12.4703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3087  -12.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4245  -13.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7224  -12.2504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103  -10.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9221  -10.6332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1721   -9.3341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6841   -9.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735   -7.7150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0030   -7.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8457   -5.6137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4751   -5.0041    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1128   -6.4596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3178   -3.5123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0212   -4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6654   -6.9674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7803   -7.9709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2476   -7.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213   -5.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451  -14.4036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3792   -5.4254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0070   -6.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8457   -7.5226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7961   -5.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231   -5.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1913   -4.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513   -3.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408   -2.4974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7453   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9113   -1.2786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561   -3.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3298   -3.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  6 10  1  0  0  0  0 
 11 10  1  6  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 16 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 11 21  1  0  0  0  0 
 21 22  1  1  0  0  0 
 20 23  1  1  0  0  0 
  4 24  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 23  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H22N5O13PS/c17-16-19-11-4(12(36)20-16)18-2-21(11)13-8(25)9(3(32-13)1-31-35(28,29)30)33-15-7(24)5(22)6(23)10(34-15)14(26)27/h2-3,5-10,13,15,22-25H,1H2,(H,26,27)(H2,28,29,30)(H3,17,19,20,36)/t3-,5?,6?,7?,8-,9-,10?,13-,15?/m1/s1

> <InChIKey>
SVAHQQFCIIVICM-IACXHSGQSA-N

> <SMILES>
S=C1N=C(NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@H]([C@H]3O)OC4OC(C(O)=O)C(C(C4O)O)O)N

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H22N5O13PS

> <Major_Isotope_Mass>
555.0672433939999

> <ALogP>
-2.8591999999999995

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00494

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
6-Thioguanylic acid

> <Precursor_SMILES>
NC1=NC(=S)C2=C(N1)N(C=N2)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C10H14N5O7PS/c11-10-13-7-4(8(24)14-10)12-2-15(7)9-6(17)5(16)3(22-9)1-21-23(18,19)20/h2-3,5-6,9,16-17H,1H2,(H2,18,19,20)(H3,11,13,14,24)/t3-,5-,6-,9-/m1/s1

> <Precursor_InChIKey>
BPZXYEUJBFHASJ-UUOKFMHZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
379.0351

$$$$
BTM00495
  CDK     09212211122D

 36 39  0  0  1  0  0  0  0  0999 V2000
   -1.0100    3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3065   -3.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -5.0560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7254   -6.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -7.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -9.0238    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427   -8.3207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723  -10.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452  -10.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073   -4.5946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6057   -3.0946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8180   -2.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213   -5.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2476   -7.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -6.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6632   -7.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7250   -4.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3553   -4.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1892   -2.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3964   -1.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2434   -0.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7859   -2.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0040   -1.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9321   -4.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2996   -4.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  6 10  1  0  0  0  0 
 11 10  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  1  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 16 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 11 21  1  0  0  0  0 
 21 22  1  6  0  0  0 
 20 23  1  6  0  0  0 
  4 24  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 22  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H22N5O13PS/c17-16-19-11-4(12(36)20-16)18-2-21(11)13-9(5(22)3(32-13)1-31-35(28,29)30)33-15-8(25)6(23)7(24)10(34-15)14(26)27/h2-3,5-10,13,15,22-25H,1H2,(H,26,27)(H2,28,29,30)(H3,17,19,20,36)/t3-,5-,6?,7?,8?,9-,10?,13-,15?/m1/s1

> <InChIKey>
MROZFQIEIGUEBM-CBKOQXAOSA-N

> <SMILES>
S=C1N=C(NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@H]([C@H]3OC4OC(C(O)=O)C(C(C4O)O)O)O)N

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H22N5O13PS

> <Major_Isotope_Mass>
555.067243394

> <ALogP>
-2.8591999999999995

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00495

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
6-Thioguanylic acid

> <Precursor_SMILES>
NC1=NC(=S)C2=C(N1)N(C=N2)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C10H14N5O7PS/c11-10-13-7-4(8(24)14-10)12-2-15(7)9-6(17)5(16)3(22-9)1-21-23(18,19)20/h2-3,5-6,9,16-17H,1H2,(H2,18,19,20)(H3,11,13,14,24)/t3-,5-,6-,9-/m1/s1

> <Precursor_InChIKey>
BPZXYEUJBFHASJ-UUOKFMHZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
379.0351

$$$$
BTM00496
  CDK     09212211122D

 36 39  0  0  1  0  0  0  0  0999 V2000
   -1.0100    3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3065   -3.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -5.0560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7254   -6.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -7.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -9.0238    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427   -8.3207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723  -10.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452  -10.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073   -4.5946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6057   -3.0946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8180   -2.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213   -5.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9081   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2078   -1.5008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5081   -0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5086    0.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8077    1.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2088    1.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2093    2.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9086    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6099    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8068   -1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1062   -0.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8060   -3.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  6 10  1  0  0  0  0 
 11 10  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  1  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 16 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 11 21  1  0  0  0  0 
 21 22  1  6  0  0  0 
 20 23  1  6  0  0  0 
  4 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H22N5O13PS/c22-5-3(1-32-35(29,30)31)33-14(9(5)26)21-2-17-4-11(21)18-16(20-13(4)36)19-12-8(25)6(23)7(24)10(34-12)15(27)28/h2-3,5-10,12,14,22-26H,1H2,(H,27,28)(H2,29,30,31)(H2,18,19,20,36)/t3-,5-,6?,7?,8?,9-,10?,12?,14-/m1/s1

> <InChIKey>
RVICMDXABXRENR-JRGIQZNISA-N

> <SMILES>
S=C1N=C(NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@H]([C@H]3O)O)NC4OC(C(O)C(O)C4O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H22N5O13PS

> <Major_Isotope_Mass>
555.067243394

> <ALogP>
-2.712399999999999

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00496

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
6-Thioguanylic acid

> <Precursor_SMILES>
NC1=NC(=S)C2=C(N1)N(C=N2)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C10H14N5O7PS/c11-10-13-7-4(8(24)14-10)12-2-15(7)9-6(17)5(16)3(22-9)1-21-23(18,19)20/h2-3,5-6,9,16-17H,1H2,(H2,18,19,20)(H3,11,13,14,24)/t3-,5-,6-,9-/m1/s1

> <Precursor_InChIKey>
BPZXYEUJBFHASJ-UUOKFMHZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
379.0351

$$$$
BTM00497
  CDK     09212211122D

 28 30  0  0  1  0  0  0  0  0999 V2000
   -1.0100    3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3065   -3.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -5.0560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7254   -6.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -7.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -9.0238    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427   -8.3207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723  -10.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452  -10.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073   -4.5946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6057   -3.0946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8180   -2.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213   -5.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4053   -5.7456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1913   -4.8646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2697   -3.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3518   -3.6216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  6 10  1  0  0  0  0 
 11 10  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  1  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 16 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 11 21  1  0  0  0  0 
 21 22  1  6  0  0  0 
 20 23  1  6  0  0  0 
  4 24  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  2  0  0  0  0 
 26 23  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H14N5O10PS2/c11-10-13-7-4(8(27)14-10)12-2-15(7)9-5(16)6(25-28(20,21)22)3(24-9)1-23-26(17,18)19/h2-3,5-6,9,16H,1H2,(H2,17,18,19)(H,20,21,22)(H3,11,13,14,27)/t3-,5-,6-,9-/m1/s1

> <InChIKey>
AEDBKUABSUCPSL-UUOKFMHZSA-N

> <SMILES>
S=C1N=C(NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@H]([C@H]3O)OS(O)(=O)=O)N

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H14N5O10PS2

> <Major_Isotope_Mass>
458.991970278

> <ALogP>
-1.2632999999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00497

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
6-Thioguanylic acid

> <Precursor_SMILES>
NC1=NC(=S)C2=C(N1)N(C=N2)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C10H14N5O7PS/c11-10-13-7-4(8(24)14-10)12-2-15(7)9-6(17)5(16)3(22-9)1-21-23(18,19)20/h2-3,5-6,9,16-17H,1H2,(H2,18,19,20)(H3,11,13,14,24)/t3-,5-,6-,9-/m1/s1

> <Precursor_InChIKey>
BPZXYEUJBFHASJ-UUOKFMHZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
379.0351

$$$$
BTM00498
  CDK     09212211122D

 28 30  0  0  1  0  0  0  0  0999 V2000
   -1.0100    3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3065   -3.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -5.0560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7254   -6.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -7.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -9.0238    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427   -8.3207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723  -10.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452  -10.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073   -4.5946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6057   -3.0946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8180   -2.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213   -5.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4014   -1.9357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1892   -2.8192    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522   -4.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2697   -3.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  6 10  1  0  0  0  0 
 11 10  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  1  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 16 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 11 21  1  0  0  0  0 
 21 22  1  6  0  0  0 
 20 23  1  6  0  0  0 
  4 24  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  2  0  0  0  0 
 26 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H14N5O10PS2/c11-10-13-7-4(8(27)14-10)12-2-15(7)9-6(25-28(20,21)22)5(16)3(24-9)1-23-26(17,18)19/h2-3,5-6,9,16H,1H2,(H2,17,18,19)(H,20,21,22)(H3,11,13,14,27)/t3-,5-,6-,9-/m1/s1

> <InChIKey>
BODDZAQKFIMFRB-UUOKFMHZSA-N

> <SMILES>
S=C1N=C(NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@H]([C@H]3OS(O)(=O)=O)O)N

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H14N5O10PS2

> <Major_Isotope_Mass>
458.99197027800005

> <ALogP>
-1.2632999999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00498

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
6-Thioguanylic acid

> <Precursor_SMILES>
NC1=NC(=S)C2=C(N1)N(C=N2)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C10H14N5O7PS/c11-10-13-7-4(8(24)14-10)12-2-15(7)9-6(17)5(16)3(22-9)1-21-23(18,19)20/h2-3,5-6,9,16-17H,1H2,(H2,18,19,20)(H3,11,13,14,24)/t3-,5-,6-,9-/m1/s1

> <Precursor_InChIKey>
BPZXYEUJBFHASJ-UUOKFMHZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
379.0351

$$$$
BTM00499
  CDK     09212211122D

 36 39  0  0  1  0  0  0  0  0999 V2000
    7.2296  -15.4775    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1137  -14.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871  -14.9410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712  -13.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451  -14.4036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8820  -12.4703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3087  -12.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4245  -13.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7224  -12.2504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103  -10.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9221  -10.6332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1721   -9.3341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6841   -9.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735   -7.7150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0030   -7.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8457   -5.6137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4751   -5.0041    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1128   -6.4596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3178   -3.5123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0212   -4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6654   -6.9674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7803   -7.9709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2476   -7.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213   -5.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3792   -5.4254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0070   -6.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8457   -7.5226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7961   -5.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231   -5.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1913   -4.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513   -3.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408   -2.4974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7453   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9113   -1.2786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561   -3.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3298   -3.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
  7 11  1  0  0  0  0 
 12 11  1  6  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 12 22  1  0  0  0  0 
 22 23  1  1  0  0  0 
 21 24  1  1  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 24  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H21N4O14PS/c21-5-6(22)10(14(25)26)34-15(7(5)23)33-9-3(1-31-35(28,29)30)32-13(8(9)24)20-2-17-4-11(20)18-16(27)19-12(4)36/h2-3,5-10,13,15,21-24H,1H2,(H,25,26)(H2,28,29,30)(H2,18,19,27,36)/t3-,5?,6?,7?,8-,9-,10?,13-,15?/m1/s1

> <InChIKey>
SBZUZKSQCZDEOV-IACXHSGQSA-N

> <SMILES>
S=C1NC(=O)NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@H]([C@H]3O)OC4OC(C(O)=O)C(C(C4O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H21N4O14PS

> <Major_Isotope_Mass>
556.051258982

> <ALogP>
-2.241099999999999

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00499

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
6-Thioxanthine 5'-monophosphate

> <Precursor_SMILES>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C=NC2=C1NC(=O)NC2=S

> <Precursor_InChI>
InChI=1S/C10H13N4O8PS/c15-5-3(1-21-23(18,19)20)22-9(6(5)16)14-2-11-4-7(14)12-10(17)13-8(4)24/h2-3,5-6,9,15-16H,1H2,(H2,18,19,20)(H2,12,13,17,24)/t3-,5-,6-,9-/m1/s1

> <Precursor_InChIKey>
WMRIOGFRJLQENF-UUOKFMHZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
380.0191

$$$$
BTM00500
  CDK     09212211122D

 36 39  0  0  1  0  0  0  0  0999 V2000
   -1.0100    3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3065   -3.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -5.0560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7254   -6.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -7.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -9.0238    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427   -8.3207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723  -10.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452  -10.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073   -4.5946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6057   -3.0946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8180   -2.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213   -5.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2476   -7.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -6.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6632   -7.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7250   -4.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3553   -4.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1892   -2.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3964   -1.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2434   -0.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7859   -2.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0040   -1.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9321   -4.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2996   -4.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
  7 11  1  0  0  0  0 
 12 11  1  1  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  1  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 12 22  1  0  0  0  0 
 22 23  1  6  0  0  0 
 21 24  1  6  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 23  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H21N4O14PS/c21-5-3(1-31-35(28,29)30)32-13(20-2-17-4-11(20)18-16(27)19-12(4)36)9(5)33-15-8(24)6(22)7(23)10(34-15)14(25)26/h2-3,5-10,13,15,21-24H,1H2,(H,25,26)(H2,28,29,30)(H2,18,19,27,36)/t3-,5-,6?,7?,8?,9-,10?,13-,15?/m1/s1

> <InChIKey>
HUYPEAXXRRWJKC-CBKOQXAOSA-N

> <SMILES>
S=C1NC(=O)NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@H]([C@H]3OC4OC(C(O)=O)C(C(C4O)O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H21N4O14PS

> <Major_Isotope_Mass>
556.051258982

> <ALogP>
-2.241099999999999

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00500

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
6-Thioxanthine 5'-monophosphate

> <Precursor_SMILES>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C=NC2=C1NC(=O)NC2=S

> <Precursor_InChI>
InChI=1S/C10H13N4O8PS/c15-5-3(1-21-23(18,19)20)22-9(6(5)16)14-2-11-4-7(14)12-10(17)13-8(4)24/h2-3,5-6,9,15-16H,1H2,(H2,18,19,20)(H2,12,13,17,24)/t3-,5-,6-,9-/m1/s1

> <Precursor_InChIKey>
WMRIOGFRJLQENF-UUOKFMHZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
380.0191

$$$$
BTM00501
  CDK     09212211122D

 28 30  0  0  1  0  0  0  0  0999 V2000
   -1.0100    3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3065   -3.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -5.0560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7254   -6.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -7.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -9.0238    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427   -8.3207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723  -10.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452  -10.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073   -4.5946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6057   -3.0946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8180   -2.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213   -5.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4053   -5.7456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1913   -4.8646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2697   -3.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3518   -3.6216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
  7 11  1  0  0  0  0 
 12 11  1  1  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  1  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 12 22  1  0  0  0  0 
 22 23  1  6  0  0  0 
 21 24  1  6  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  2  0  0  0  0 
 26 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H13N4O11PS2/c15-5-6(25-28(20,21)22)3(1-23-26(17,18)19)24-9(5)14-2-11-4-7(14)12-10(16)13-8(4)27/h2-3,5-6,9,15H,1H2,(H2,17,18,19)(H,20,21,22)(H2,12,13,16,27)/t3-,5-,6-,9-/m1/s1

> <InChIKey>
DITUKQSCDBVMOJ-UUOKFMHZSA-N

> <SMILES>
S=C1NC(=O)NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@H]([C@H]3O)OS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H13N4O11PS2

> <Major_Isotope_Mass>
459.97598586600003

> <ALogP>
-0.6451999999999996

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00501

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
6-Thioxanthine 5'-monophosphate

> <Precursor_SMILES>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C=NC2=C1NC(=O)NC2=S

> <Precursor_InChI>
InChI=1S/C10H13N4O8PS/c15-5-3(1-21-23(18,19)20)22-9(6(5)16)14-2-11-4-7(14)12-10(17)13-8(4)24/h2-3,5-6,9,15-16H,1H2,(H2,18,19,20)(H2,12,13,17,24)/t3-,5-,6-,9-/m1/s1

> <Precursor_InChIKey>
WMRIOGFRJLQENF-UUOKFMHZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
380.0191

$$$$
BTM00502
  CDK     09212211122D

 28 30  0  0  1  0  0  0  0  0999 V2000
   -1.0100    3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3065   -3.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -5.0560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7254   -6.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -7.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -9.0238    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427   -8.3207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723  -10.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452  -10.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073   -4.5946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6057   -3.0946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8180   -2.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213   -5.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4014   -1.9357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1892   -2.8192    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522   -4.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2697   -3.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
  7 11  1  0  0  0  0 
 12 11  1  1  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  1  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 12 22  1  0  0  0  0 
 22 23  1  6  0  0  0 
 21 24  1  6  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  2  0  0  0  0 
 26 23  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H13N4O11PS2/c15-5-3(1-23-26(17,18)19)24-9(6(5)25-28(20,21)22)14-2-11-4-7(14)12-10(16)13-8(4)27/h2-3,5-6,9,15H,1H2,(H2,17,18,19)(H,20,21,22)(H2,12,13,16,27)/t3-,5-,6-,9-/m1/s1

> <InChIKey>
CAHFGMTYMGRSIC-UUOKFMHZSA-N

> <SMILES>
S=C1NC(=O)NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@H]([C@H]3OS(O)(=O)=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H13N4O11PS2

> <Major_Isotope_Mass>
459.975985866

> <ALogP>
-0.6451999999999996

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00502

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
6-Thioxanthine 5'-monophosphate

> <Precursor_SMILES>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C=NC2=C1NC(=O)NC2=S

> <Precursor_InChI>
InChI=1S/C10H13N4O8PS/c15-5-3(1-21-23(18,19)20)22-9(6(5)16)14-2-11-4-7(14)12-10(17)13-8(4)24/h2-3,5-6,9,15-16H,1H2,(H2,18,19,20)(H2,12,13,17,24)/t3-,5-,6-,9-/m1/s1

> <Precursor_InChIKey>
WMRIOGFRJLQENF-UUOKFMHZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
380.0191

$$$$
BTM00503
  CDK     09212211122D

 34 38  0  0  1  0  0  0  0  0999 V2000
   -5.5789   -2.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3800    0.4400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9200   -0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2200    0.4400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2200    1.9400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6500    2.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1153    3.8260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500   -0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    3.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -2.5600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3800   -4.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3718   -7.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9242   -6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468   -7.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2569   -8.5554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442   -6.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478   -7.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390   -4.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2364   -4.0554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9190   -4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8353   -4.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1371   -4.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299   -2.5463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  5  4  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  8 13  1  1  0  0  0 
  9 14  1  1  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6 16  1  1  0  0  0 
  7 17  1  6  0  0  0 
 17 18  1  0  0  0  0 
  4 18  1  0  0  0  0 
 18 19  1  1  0  0  0 
  5 20  1  1  0  0  0 
  5 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  2 22  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 19  1  0  0  0  0 
 29 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C25H36O9/c1-24-7-5-11(26)9-15(24)16(33-23-20(30)18(28)19(29)21(34-23)22(31)32)10-12-13-3-4-17(27)25(13,2)8-6-14(12)24/h9,12-14,16-21,23,27-30H,3-8,10H2,1-2H3,(H,31,32)/t12-,13-,14-,16+,17-,18?,19?,20?,21?,23?,24+,25-/m0/s1

> <InChIKey>
XFUAWEWWYFUTQV-UNNYXTIISA-N

> <SMILES>
O=C1C=C2[C@]([C@@H]3[C@H]([C@H]4[C@]([C@@H](O)CC4)(C)CC3)C[C@H]2OC5OC(C(C(C5O)O)O)C(O)=O)(C)CC1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C25H36O9

> <Major_Isotope_Mass>
480.235932732

> <ALogP>
-1.956300000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00503

> <Reaction>
6-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0159

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
6beta-Hydroxytestosterone

> <Precursor_SMILES>
C[C@]12CC[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O

> <Precursor_InChI>
InChI=1S/C19H28O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14,16-17,21-22H,3-8,10H2,1-2H3/t12-,13-,14-,16+,17-,18+,19-/m0/s1

> <Precursor_InChIKey>
XSEGWEUVSZRCBC-ZVBLRVHNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
304.2038

$$$$
BTM00504
  CDK     09212211122D

 34 38  0  0  1  0  0  0  0  0999 V2000
   -5.5789   -2.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3800    0.4400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9200   -0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2200    0.4400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2200    1.9400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6500    2.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1153    3.8260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500   -0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    3.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -2.5600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3800   -4.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0521    6.6710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0499    5.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5416    5.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0166    7.2817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5379    4.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0074    5.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0708    3.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6013    3.0101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5829    4.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0691    2.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5378    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5987    0.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  5  4  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  8 13  1  1  0  0  0 
  9 14  1  1  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6 16  1  1  0  0  0 
  7 17  1  6  0  0  0 
 17 18  1  0  0  0  0 
  4 18  1  0  0  0  0 
 18 19  1  1  0  0  0 
  5 20  1  1  0  0  0 
  5 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  2 22  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 11  1  0  0  0  0 
 29 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C25H36O9/c1-24-7-5-11(26)9-15(24)16(27)10-12-13-3-4-17(25(13,2)8-6-14(12)24)33-23-20(30)18(28)19(29)21(34-23)22(31)32/h9,12-14,16-21,23,27-30H,3-8,10H2,1-2H3,(H,31,32)/t12-,13-,14-,16+,17-,18?,19?,20?,21?,23?,24+,25-/m0/s1

> <InChIKey>
LVQMSXVSCPKDAO-UNNYXTIISA-N

> <SMILES>
O=C1C=C2[C@]([C@@H]3[C@H]([C@H]4[C@]([C@@H](OC5OC(C(C(C5O)O)O)C(O)=O)CC4)(C)CC3)C[C@H]2O)(C)CC1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C25H36O9

> <Major_Isotope_Mass>
480.235932732

> <ALogP>
-1.956300000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00504

> <Reaction>
17-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0163

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
6beta-Hydroxytestosterone

> <Precursor_SMILES>
C[C@]12CC[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O

> <Precursor_InChI>
InChI=1S/C19H28O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14,16-17,21-22H,3-8,10H2,1-2H3/t12-,13-,14-,16+,17-,18+,19-/m0/s1

> <Precursor_InChIKey>
XSEGWEUVSZRCBC-ZVBLRVHNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
304.2038

$$$$
BTM00505
  CDK     09212211122D

 41 45  0  0  1  0  0  0  0  0999 V2000
    8.4152    4.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4116    5.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8751    6.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9443    5.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4808    3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136    3.5066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5500    2.0800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1200    1.6100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8300    2.3600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8325    3.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    1.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    0.1100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7700   -0.6400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7700   -2.1400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0700   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -2.1400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6689   -2.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700    0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300   -2.1400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8300   -0.6400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1200    0.1100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5500   -0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289   -2.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765    3.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    4.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2667   -4.3812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2609   -2.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5766   -2.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8805   -2.8551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5634   -0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8579    0.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2706    0.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9736   -0.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9681   -2.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2654    1.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5619    2.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9638    2.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  0  0  0  0 
  7  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 12 11  1  1  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 19  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 12  1  6  0  0  0 
 22 23  1  0  0  0  0 
  8 23  1  0  0  0  0 
 23 24  1  1  0  0  0 
 24 25  1  0  0  0  0 
  7 25  1  1  0  0  0 
 21 26  1  1  0  0  0 
 13 27  1  1  0  0  0 
  8 28  1  1  0  0  0 
  6 29  1  6  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 31 38  1  0  0  0  0 
 38 17  1  0  0  0  0 
 36 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C30H48O11/c1-13(4-7-21(33)34)16-5-6-17-22-18(12-20(32)30(16,17)3)29(2)9-8-15(10-14(29)11-19(22)31)40-28-25(37)23(35)24(36)26(41-28)27(38)39/h13-20,22-26,28,31-32,35-37H,4-12H2,1-3H3,(H,33,34)(H,38,39)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23?,24?,25?,26?,28?,29+,30-/m1/s1

> <InChIKey>
RBLDVEUUCHVWMW-NIJUWJSMSA-N

> <SMILES>
O=C(O)CC[C@H]([C@@H]1[C@]2([C@@H](O)C[C@@H]3[C@@]4([C@@H](C[C@H](OC5OC(C(C(C5O)O)O)C(O)=O)CC4)C[C@@H]([C@H]3[C@@H]2CC1)O)C)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C30H48O11

> <Major_Isotope_Mass>
584.319662356

> <ALogP>
-2.111099999999997

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00505

> <Reaction>
3-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0157

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
7-Epicholic acid

> <Precursor_SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O

> <Precursor_InChI>
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1

> <Precursor_InChIKey>
BHQCQFFYRZLCQQ-UTLSPDKDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
408.2875

$$$$
BTM00506
  CDK     09212211122D

 41 45  0  0  1  0  0  0  0  0999 V2000
    8.4152    4.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4116    5.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8751    6.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9443    5.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4808    3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136    3.5066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5500    2.0800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1200    1.6100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8300    2.3600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8325    3.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    1.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    0.1100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7700   -0.6400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7700   -2.1400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0700   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -2.1400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6689   -2.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700    0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300   -2.1400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8300   -0.6400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1200    0.1100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5500   -0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289   -2.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765    3.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    4.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7185   -4.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4164   -5.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4090   -6.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7028   -7.4220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982   -7.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0887   -8.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8105   -6.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8164   -5.1536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914   -7.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4970   -8.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7876   -6.6446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  0  0  0  0 
  7  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 12 11  1  1  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 19  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 12  1  6  0  0  0 
 22 23  1  0  0  0  0 
  8 23  1  0  0  0  0 
 23 24  1  1  0  0  0 
 24 25  1  0  0  0  0 
  7 25  1  1  0  0  0 
 21 26  1  1  0  0  0 
 13 27  1  1  0  0  0 
  8 28  1  1  0  0  0 
  6 29  1  6  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 31 38  1  0  0  0  0 
 38 26  1  0  0  0  0 
 36 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C30H48O11/c1-13(4-7-21(33)34)16-5-6-17-22-18(12-20(32)30(16,17)3)29(2)9-8-15(31)10-14(29)11-19(22)40-28-25(37)23(35)24(36)26(41-28)27(38)39/h13-20,22-26,28,31-32,35-37H,4-12H2,1-3H3,(H,33,34)(H,38,39)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23?,24?,25?,26?,28?,29+,30-/m1/s1

> <InChIKey>
VMUCGDKPDOFKBM-NIJUWJSMSA-N

> <SMILES>
O=C(O)CC[C@H]([C@@H]1[C@]2([C@@H](O)C[C@@H]3[C@@]4([C@@H](C[C@H](O)CC4)C[C@@H]([C@H]3[C@@H]2CC1)OC5OC(C(C(C5O)O)O)C(O)=O)C)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C30H48O11

> <Major_Isotope_Mass>
584.319662356

> <ALogP>
-2.111099999999997

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00506

> <Reaction>
7-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0161

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
7-Epicholic acid

> <Precursor_SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O

> <Precursor_InChI>
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1

> <Precursor_InChIKey>
BHQCQFFYRZLCQQ-UTLSPDKDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
408.2875

$$$$
BTM00507
  CDK     09212211122D

 41 45  0  0  1  0  0  0  0  0999 V2000
    8.4152    4.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4116    5.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8751    6.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9443    5.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4808    3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136    3.5066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5500    2.0800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1200    1.6100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8300    2.3600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8325    3.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    1.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    0.1100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7700   -0.6400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7700   -2.1400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0700   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -2.1400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6689   -2.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700    0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300   -2.1400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8300   -0.6400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1200    0.1100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5500   -0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289   -2.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765    3.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    4.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8086    9.8295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8077    8.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2990    9.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7722   10.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2966    7.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7658    8.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8313    6.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3621    6.1705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3424    7.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8309    5.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2993    5.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3622    3.9337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  0  0  0  0 
  7  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 12 11  1  1  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 19  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 12  1  6  0  0  0 
 22 23  1  0  0  0  0 
  8 23  1  0  0  0  0 
 23 24  1  1  0  0  0 
 24 25  1  0  0  0  0 
  7 25  1  1  0  0  0 
 21 26  1  1  0  0  0 
 13 27  1  1  0  0  0 
  8 28  1  1  0  0  0 
  6 29  1  6  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 31 38  1  0  0  0  0 
 38  3  1  0  0  0  0 
 36 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C30H48O11/c1-13(4-7-21(34)40-28-25(37)23(35)24(36)26(41-28)27(38)39)16-5-6-17-22-18(12-20(33)30(16,17)3)29(2)9-8-15(31)10-14(29)11-19(22)32/h13-20,22-26,28,31-33,35-37H,4-12H2,1-3H3,(H,38,39)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23?,24?,25?,26?,28?,29+,30-/m1/s1

> <InChIKey>
AIUGVBWFKAVAIZ-NIJUWJSMSA-N

> <SMILES>
O=C(OC1OC(C(C(C1O)O)O)C(O)=O)CC[C@H]([C@@H]2[C@]3([C@@H](O)C[C@@H]4[C@@]5([C@@H](C[C@H](O)CC5)C[C@@H]([C@H]4[C@@H]3CC2)O)C)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C30H48O11

> <Major_Isotope_Mass>
584.319662356

> <ALogP>
-2.2685999999999975

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00507

> <Reaction>
Bile acid C24 acyl glucuronidation

> <Reaction_ID>
BTMR1275

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
7-Epicholic acid

> <Precursor_SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O

> <Precursor_InChI>
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1

> <Precursor_InChIKey>
BHQCQFFYRZLCQQ-UTLSPDKDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
408.2875

$$$$
BTM00508
  CDK     09212211122D

 33 36  0  0  1  0  0  0  0  0999 V2000
    8.4152    4.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4116    5.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8751    6.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9443    5.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4808    3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136    3.5066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5500    2.0800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1200    1.6100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8300    2.3600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8325    3.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    1.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    0.1100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7700   -0.6400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7700   -2.1400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0700   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -2.1400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6689   -2.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700    0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300   -2.1400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8300   -0.6400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1200    0.1100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5500   -0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289   -2.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765    3.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    4.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2670   -2.8906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9681   -2.1404    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0041   -0.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9324   -0.9915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  0  0  0  0 
  7  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 12 11  1  1  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 19  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 12  1  6  0  0  0 
 22 23  1  0  0  0  0 
  8 23  1  0  0  0  0 
 23 24  1  1  0  0  0 
 24 25  1  0  0  0  0 
  7 25  1  1  0  0  0 
 21 26  1  1  0  0  0 
 13 27  1  1  0  0  0 
  8 28  1  1  0  0  0 
  6 29  1  6  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  2  0  0  0  0 
 31 17  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H40O8S/c1-13(4-7-21(27)28)16-5-6-17-22-18(12-20(26)24(16,17)3)23(2)9-8-15(32-33(29,30)31)10-14(23)11-19(22)25/h13-20,22,25-26H,4-12H2,1-3H3,(H,27,28)(H,29,30,31)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1

> <InChIKey>
AUVYDCOKXDDYKR-UTLSPDKDSA-N

> <SMILES>
O=C(O)CC[C@H]([C@@H]1[C@]2([C@@H](O)C[C@@H]3[C@@]4([C@@H](C[C@H](OS(O)(=O)=O)CC4)C[C@@H]([C@H]3[C@@H]2CC1)O)C)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H40O8S

> <Major_Isotope_Mass>
488.24438924

> <ALogP>
-0.515200000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00508

> <Reaction>
3-OH-Sulfation of sterol

> <Reaction_ID>
BTMR0503

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
7-Epicholic acid

> <Precursor_SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O

> <Precursor_InChI>
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1

> <Precursor_InChIKey>
BHQCQFFYRZLCQQ-UTLSPDKDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
408.2875

$$$$
BTM00509
  CDK     09212211122D

 33 36  0  0  1  0  0  0  0  0999 V2000
    8.4152    4.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4116    5.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8751    6.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9443    5.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4808    3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136    3.5066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5500    2.0800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1200    1.6100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8300    2.3600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8325    3.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    1.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    0.1100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7700   -0.6400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7700   -2.1400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0700   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -2.1400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6689   -2.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700    0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300   -2.1400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8300   -0.6400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1200    0.1100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5500   -0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289   -2.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765    3.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    4.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4276   -5.1404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287   -4.3902    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6515   -4.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6154   -5.7997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  0  0  0  0 
  7  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 12 11  1  1  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 19  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 12  1  6  0  0  0 
 22 23  1  0  0  0  0 
  8 23  1  0  0  0  0 
 23 24  1  1  0  0  0 
 24 25  1  0  0  0  0 
  7 25  1  1  0  0  0 
 21 26  1  1  0  0  0 
 13 27  1  1  0  0  0 
  8 28  1  1  0  0  0 
  6 29  1  6  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  2  0  0  0  0 
 31 26  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H40O8S/c1-13(4-7-21(27)28)16-5-6-17-22-18(12-20(26)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)32-33(29,30)31/h13-20,22,25-26H,4-12H2,1-3H3,(H,27,28)(H,29,30,31)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1

> <InChIKey>
RRVLNNMINXAIKC-UTLSPDKDSA-N

> <SMILES>
O=C(O)CC[C@H]([C@@H]1[C@]2([C@@H](O)C[C@@H]3[C@@]4([C@@H](C[C@H](O)CC4)C[C@@H]([C@H]3[C@@H]2CC1)OS(O)(=O)=O)C)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H40O8S

> <Major_Isotope_Mass>
488.24438924000003

> <ALogP>
-0.515200000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00509

> <Reaction>
7-OH-Sulfation of sterol

> <Reaction_ID>
BTMR0504

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
7-Epicholic acid

> <Precursor_SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O

> <Precursor_InChI>
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1

> <Precursor_InChIKey>
BHQCQFFYRZLCQQ-UTLSPDKDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
408.2875

$$$$
BTM00510
  CDK     09212211122D

 33 36  0  0  1  0  0  0  0  0999 V2000
    8.4152    4.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4116    5.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8751    6.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9443    5.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4808    3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136    3.5066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5500    2.0800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1200    1.6100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8300    2.3600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8325    3.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    1.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    0.1100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7700   -0.6400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7700   -2.1400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0700   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -2.1400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6689   -2.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700    0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300   -2.1400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8300   -0.6400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1200    0.1100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5500   -0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289   -2.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765    3.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    4.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4628    6.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4653    4.6122    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420    4.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9807    3.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  0  0  0  0 
  7  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 12 11  1  1  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 19  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 12  1  6  0  0  0 
 22 23  1  0  0  0  0 
  8 23  1  0  0  0  0 
 23 24  1  1  0  0  0 
 24 25  1  0  0  0  0 
  7 25  1  1  0  0  0 
 21 26  1  1  0  0  0 
 13 27  1  1  0  0  0 
  8 28  1  1  0  0  0 
  6 29  1  6  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  2  0  0  0  0 
 31 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H40O8S/c1-13(4-7-21(27)28)16-5-6-17-22-18(12-20(24(16,17)3)32-33(29,30)31)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-26H,4-12H2,1-3H3,(H,27,28)(H,29,30,31)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1

> <InChIKey>
RUZROWAEOGKOMR-UTLSPDKDSA-N

> <SMILES>
O=C(O)CC[C@H]([C@@H]1[C@]2([C@@H](OS(O)(=O)=O)C[C@@H]3[C@@]4([C@@H](C[C@H](O)CC4)C[C@@H]([C@H]3[C@@H]2CC1)O)C)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H40O8S

> <Major_Isotope_Mass>
488.24438924000003

> <ALogP>
-0.515200000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00510

> <Reaction>
12-OH-Sulfation of sterol

> <Reaction_ID>
BTMR0506

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
7-Epicholic acid

> <Precursor_SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O

> <Precursor_InChI>
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1

> <Precursor_InChIKey>
BHQCQFFYRZLCQQ-UTLSPDKDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
408.2875

$$$$
BTM00511
  CDK     09212211122D

 33 36  0  0  1  0  0  0  0  0999 V2000
    8.4152    4.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4116    5.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9443    5.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4808    3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136    3.5066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5500    2.0800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1200    1.6100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8300    2.3600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8325    3.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    1.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    0.1100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7700   -0.6400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7700   -2.1400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0700   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -2.1400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6689   -2.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700    0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300   -2.1400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8300   -0.6400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1200    0.1100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5500   -0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289   -2.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765    3.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    4.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2731    9.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    8.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8022    9.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3424    7.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8751    6.9834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5  4  1  0  0  0  0 
  6  5  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 11 10  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 18  1  0  0  0  0 
 13 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 11  1  6  0  0  0 
 21 22  1  0  0  0  0 
  7 22  1  0  0  0  0 
 22 23  1  1  0  0  0 
 23 24  1  0  0  0  0 
  6 24  1  1  0  0  0 
 20 25  1  1  0  0  0 
 12 26  1  1  0  0  0 
  7 27  1  1  0  0  0 
  5 28  1  6  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20+,21+,24+,25+,26-/m1/s1

> <InChIKey>
RFDAIACWWDREDC-IFZPJRIXSA-N

> <SMILES>
O=C(CC[C@H]([C@@H]1[C@]2([C@@H](O)C[C@@H]3[C@@]4([C@@H](C[C@H](O)CC4)C[C@@H]([C@H]3[C@@H]2CC1)O)C)C)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H43NO6

> <Major_Isotope_Mass>
465.309038096

> <ALogP>
-1.302999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00511

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
7-Epicholic acid

> <Precursor_SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O

> <Precursor_InChI>
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1

> <Precursor_InChIKey>
BHQCQFFYRZLCQQ-UTLSPDKDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
408.2875

$$$$
BTM00512
  CDK     09212211122D

 35 39  0  0  0  0  0  0  0  0999 V2000
   -5.6543   -0.6592    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2200   -0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200   -1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6900   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.9700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2200   -0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800    1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    1.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4500    1.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8800    1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9770    2.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3984   -3.3226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5503   -4.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1987   -5.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951   -6.0279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5432   -4.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8948   -3.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4115    1.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7582    0.3465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1918   -0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2849    0.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7167    0.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9592    2.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0630    3.4007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5046    2.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1730    4.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5240   -1.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9569   -2.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4233   -2.5795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  7 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  4 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  2 16  1  0  0  0  0 
 10 17  1  0  0  0  0 
  5 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 18 23  1  0  0  0  0 
 24 17  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 26 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C23H24ClN3O8/c24-11-1-4-15-13(9-11)21(27-7-5-25-6-8-27)26-14-3-2-12(10-16(14)34-15)33-23-19(30)17(28)18(29)20(35-23)22(31)32/h1-4,9-10,17-20,23,25,28-30H,5-8H2,(H,31,32)

> <InChIKey>
RLQJQZFUAIFMKF-UHFFFAOYSA-N

> <SMILES>
ClC1=CC=2C(=NC=3C=CC(=CC3OC2C=C1)OC4OC(C(O)C(O)C4O)C(O)=O)N5CCNCC5

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C23H24ClN3O8

> <Major_Isotope_Mass>
505.12519240800003

> <ALogP>
1.1738000000000028

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00512

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
7-Hydroxyamoxapine

> <Precursor_SMILES>
OC1=CC2=C(C=C1)N=C(N1CCNCC1)C1=C(O2)C=CC(Cl)=C1

> <Precursor_InChI>
InChI=1S/C17H16ClN3O2/c18-11-1-4-15-13(9-11)17(21-7-5-19-6-8-21)20-14-3-2-12(22)10-16(14)23-15/h1-4,9-10,19,22H,5-8H2

> <Precursor_InChIKey>
MEUGUMOVYNSGEW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
329.0931

$$$$
BTM00513
  CDK     09212211122D

 46 49  0  0  1  0  0  0  0  0999 V2000
    2.5990    5.2488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001    5.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3004    7.4990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995    8.2488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8984    7.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982    5.9985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1976    8.2483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998    9.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   10.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8992   11.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002   12.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983   12.7483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    5.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    3.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998    2.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5995    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8987    3.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4978    1.5008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7981    0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7986   -0.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0988   -1.4983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3986   -0.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6977   -1.4977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3981    0.7521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0978    1.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0974    3.0017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4988   -1.4992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1986   -0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8999   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1976    3.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988    5.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9006   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2131   -3.7632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2195   -5.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9321   -6.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9420   -7.5141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6210   -5.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274   -6.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6132   -3.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107   -3.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5216   -6.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5277   -7.5087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8176   -5.2534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
  2 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 21 27  2  0  0  0  0 
 27 28  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 19 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 17 32  1  0  0  0  0 
 16 33  1  0  0  0  0 
 33 34  2  0  0  0  0 
 13 34  1  0  0  0  0 
 35 31  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 38 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 40 42  1  0  0  0  0 
 35 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 37 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 44 46  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H30N8O12/c1-34(10-4-2-9(3-5-10)21(40)30-11(23(41)42)6-7-13(35)36)8-12-22(32-20-14(29-12)19(27)31-26(28)33-20)46-25-17(39)15(37)16(38)18(45-25)24(43)44/h2-5,11,15-18,25,37-39H,6-8H2,1H3,(H,30,40)(H,35,36)(H,41,42)(H,43,44)(H4,27,28,31,32,33)/t11-,15?,16?,17?,18?,25?/m0/s1

> <InChIKey>
GLSFFTOFCOZBRB-PBAOBCEISA-N

> <SMILES>
O=C(N[C@H](C(=O)O)CCC(=O)O)C1=CC=C(N(CC2=NC=3C(=NC(N)=NC3N)N=C2OC4OC(C(O)C(O)C4O)C(O)=O)C)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H30N8O12

> <Major_Isotope_Mass>
646.1983184000001

> <ALogP>
-1.9043999999999988

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00513

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
7-Hydroxymethotrexate

> <Precursor_SMILES>
CN(CC1=C(O)N=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C20H22N8O6/c1-28(8-12-18(32)26-16-14(23-12)15(21)25-20(22)27-16)10-4-2-9(3-5-10)17(31)24-11(19(33)34)6-7-13(29)30/h2-5,11H,6-8H2,1H3,(H,24,31)(H,29,30)(H,33,34)(H5,21,22,25,26,27,32)/t11-/m0/s1

> <Precursor_InChIKey>
HODZDDDNGRLGSI-NSHDSACASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
470.1662

$$$$
BTM00514
  CDK     09212211122D

 46 49  0  0  1  0  0  0  0  0999 V2000
   -3.8987   -6.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1976   -5.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4968   -6.0010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4970   -7.5010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1981   -8.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989   -7.5015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1983   -9.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7962   -8.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7964   -9.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0956  -10.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3945   -9.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0958  -12.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1974   -3.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8983   -3.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8988   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1983   -0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981    0.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8987    3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    3.7506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    5.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968    6.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958    7.5027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5960    8.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958    9.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972    7.5027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982    6.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    5.2515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1965    5.2515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1975    3.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4969    3.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4974   -1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4969   -3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2999    6.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995    5.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    5.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9006    7.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1999    8.2494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6010    8.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017    9.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3006    7.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    8.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1984    5.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4980    5.9981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1975    3.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
  2 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 21 27  2  0  0  0  0 
 27 28  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 19 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 17 32  1  0  0  0  0 
 16 33  1  0  0  0  0 
 33 34  2  0  0  0  0 
 13 34  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 38 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 40 42  1  0  0  0  0 
 35 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 37 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 44 46  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H30N8O12/c1-34(10-4-2-9(3-5-10)21(40)29-11(24(42)43)6-7-13(35)36)8-12-22(41)30-19-14(28-12)20(33-26(27)32-19)31-23-17(39)15(37)16(38)18(46-23)25(44)45/h2-5,11,15-18,23,37-39H,6-8H2,1H3,(H,29,40)(H,35,36)(H,42,43)(H,44,45)(H4,27,30,31,32,33,41)/t11-,15?,16?,17?,18?,23?/m0/s1

> <InChIKey>
CNWJGKUBOODJHZ-QBNIMTJRSA-N

> <SMILES>
O=C(N[C@H](C(=O)O)CCC(=O)O)C1=CC=C(N(CC2=NC=3C(=NC(N)=NC3NC4OC(C(O)C(O)C4O)C(O)=O)N=C2O)C)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H30N8O12

> <Major_Isotope_Mass>
646.1983184

> <ALogP>
-1.600099999999999

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00514

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
7-Hydroxymethotrexate

> <Precursor_SMILES>
CN(CC1=C(O)N=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C20H22N8O6/c1-28(8-12-18(32)26-16-14(23-12)15(21)25-20(22)27-16)10-4-2-9(3-5-10)17(31)24-11(19(33)34)6-7-13(29)30/h2-5,11H,6-8H2,1H3,(H,24,31)(H,29,30)(H,33,34)(H5,21,22,25,26,27,32)/t11-/m0/s1

> <Precursor_InChIKey>
HODZDDDNGRLGSI-NSHDSACASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
470.1662

$$$$
BTM00515
  CDK     09212211122D

 46 49  0  0  1  0  0  0  0  0999 V2000
   -3.8987   -6.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1976   -5.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4968   -6.0010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4970   -7.5010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1981   -8.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989   -7.5015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1983   -9.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7962   -8.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7964   -9.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0956  -10.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3945   -9.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0958  -12.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1974   -3.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8983   -3.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8988   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1983   -0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981    0.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8987    3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    3.7506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    5.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968    6.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958    7.5027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5960    8.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958    9.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972    7.5027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982    6.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    5.2515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1965    5.2515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1975    3.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4969    3.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4974   -1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4969   -3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966   10.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    9.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034   10.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038   12.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030   12.7519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041   12.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046   14.2525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962   12.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5948   12.7535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020    9.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014   10.5008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    8.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
  2 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 21 27  2  0  0  0  0 
 27 28  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 19 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 17 32  1  0  0  0  0 
 16 33  1  0  0  0  0 
 33 34  2  0  0  0  0 
 13 34  1  0  0  0  0 
 25 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 38 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 40 42  1  0  0  0  0 
 35 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 37 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 44 46  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H30N8O12/c1-34(10-4-2-9(3-5-10)21(40)29-11(24(42)43)6-7-13(35)36)8-12-22(41)31-20-14(28-12)19(27)30-26(32-20)33-23-17(39)15(37)16(38)18(46-23)25(44)45/h2-5,11,15-18,23,37-39H,6-8H2,1H3,(H,29,40)(H,35,36)(H,42,43)(H,44,45)(H4,27,30,31,32,33,41)/t11-,15?,16?,17?,18?,23?/m0/s1

> <InChIKey>
MINPEXZBIPWRAL-QBNIMTJRSA-N

> <SMILES>
O=C(N[C@H](C(=O)O)CCC(=O)O)C1=CC=C(N(CC2=NC=3C(=NC(NC4OC(C(O)C(O)C4O)C(O)=O)=NC3N)N=C2O)C)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H30N8O12

> <Major_Isotope_Mass>
646.1983184000001

> <ALogP>
-1.600099999999999

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00515

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
7-Hydroxymethotrexate

> <Precursor_SMILES>
CN(CC1=C(O)N=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C20H22N8O6/c1-28(8-12-18(32)26-16-14(23-12)15(21)25-20(22)27-16)10-4-2-9(3-5-10)17(31)24-11(19(33)34)6-7-13(29)30/h2-5,11H,6-8H2,1H3,(H,24,31)(H,29,30)(H,33,34)(H5,21,22,25,26,27,32)/t11-/m0/s1

> <Precursor_InChIKey>
HODZDDDNGRLGSI-NSHDSACASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
470.1662

$$$$
BTM00516
  CDK     09212211122D

 23 23  0  0  1  0  0  0  0  0999 V2000
    9.4002    4.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4053    3.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7070    2.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1089    2.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8073    3.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5108    2.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092    3.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128    2.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112    3.0730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3147    2.3185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6060    4.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5956    7.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967    6.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975    7.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969    5.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9974    4.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9869    3.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2773    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782    0.8190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955    3.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8970    2.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873    4.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8843    5.3415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  1  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 10  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H24O9/c1-7(5-3-2-4-6-8(15)16)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h7,9-12,14,17-19H,2-6H2,1H3,(H,15,16)(H,20,21)/t7-,9?,10?,11?,12?,14?/m0/s1

> <InChIKey>
MHWVIYSWUGMUSR-RDFSAKHESA-N

> <SMILES>
O=C(O)CCCCC[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H24O9

> <Major_Isotope_Mass>
336.142032348

> <ALogP>
-3.4610999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00516

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
7-Hydroxyoctanoic acid

> <Precursor_SMILES>
CC(O)CCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C8H16O3/c1-7(9)5-3-2-4-6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m0/s1

> <Precursor_InChIKey>
OFCMTSZRXXFMBQ-ZETCQYMHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
160.1099

$$$$
BTM00517
  CDK     09212211122D

 23 23  0  0  1  0  0  0  0  0999 V2000
    1.6060    4.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112    3.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3147    2.3185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128    2.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092    3.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5108    2.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8073    3.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1089    2.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4053    3.0999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4002    4.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7070    2.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9869    3.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9974    4.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969    5.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873    4.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8843    5.3415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955    3.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8970    2.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2773    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782    0.8190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967    6.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5956    7.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975    7.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 12  3  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H24O9/c1-7(15)5-3-2-4-6-8(16)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h7,9-12,14-15,17-19H,2-6H2,1H3,(H,20,21)/t7-,9?,10?,11?,12?,14?/m0/s1

> <InChIKey>
QRDFHKJQNOQGTJ-RDFSAKHESA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCCCC[C@@H](O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H24O9

> <Major_Isotope_Mass>
336.142032348

> <ALogP>
-3.6186000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00517

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
7-Hydroxyoctanoic acid

> <Precursor_SMILES>
CC(O)CCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C8H16O3/c1-7(9)5-3-2-4-6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m0/s1

> <Precursor_InChIKey>
OFCMTSZRXXFMBQ-ZETCQYMHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
160.1099

$$$$
BTM00518
  CDK     09212211122D

 15 14  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7272   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6555   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  1  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H16O6S/c1-7(14-15(11,12)13)5-3-2-4-6-8(9)10/h7H,2-6H2,1H3,(H,9,10)(H,11,12,13)/t7-/m0/s1

> <InChIKey>
WMOIPMFUTWLDIN-ZETCQYMHSA-N

> <SMILES>
O=C(O)CCCCC[C@@H](OS(O)(=O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H16O6S

> <Major_Isotope_Mass>
240.06675923199998

> <ALogP>
-1.8652000000000013

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00518

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
7-Hydroxyoctanoic acid

> <Precursor_SMILES>
CC(O)CCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C8H16O3/c1-7(9)5-3-2-4-6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m0/s1

> <Precursor_InChIKey>
OFCMTSZRXXFMBQ-ZETCQYMHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
160.1099

$$$$
BTM00519
  CDK     09212211122D

 15 14  0  0  1  0  0  0  0  0999 V2000
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H19NO4/c1-8(12)5-3-2-4-6-9(13)11-7-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)/t8-/m0/s1

> <InChIKey>
JNCZODYDHQLXOL-QMMMGPOBSA-N

> <SMILES>
O=C(CCCCC[C@@H](O)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H19NO4

> <Major_Isotope_Mass>
217.131408088

> <ALogP>
-2.653

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00519

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
7-Hydroxyoctanoic acid

> <Precursor_SMILES>
CC(O)CCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C8H16O3/c1-7(9)5-3-2-4-6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m0/s1

> <Precursor_InChIKey>
OFCMTSZRXXFMBQ-ZETCQYMHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
160.1099

$$$$
BTM00520
  CDK     09212211122D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -2.3100    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853    2.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089    2.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9090    3.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9093    5.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2083    5.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6094    5.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096    7.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0105    6.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2078    2.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5071    3.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2074    1.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  4  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  1 10  1  0  0  0  0 
  5 11  1  0  0  0  0 
  3 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H15N5O6/c1-17-3-15-9-4(17)10(14-2-13-9)16-11-7(20)5(18)6(19)8(23-11)12(21)22/h2-3,5-8,11,18-20H,1H3,(H,21,22)(H,13,14,16)

> <InChIKey>
QCMPCUMNRQIMCY-UHFFFAOYSA-N

> <SMILES>
N1=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=3N(C=NC3N=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H15N5O6

> <Major_Isotope_Mass>
325.1022332

> <ALogP>
-1.8280999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00520

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
7-Methyladenine

> <Precursor_SMILES>
CN1C=NC2=NC=NC(N)=C12

> <Precursor_InChI>
InChI=1S/C6H7N5/c1-11-3-10-6-4(11)5(7)8-2-9-6/h2-3H,1H3,(H2,7,8,9)

> <Precursor_InChIKey>
HCGHYQLFMPXSDU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
149.0701

$$$$
BTM00521
  CDK     09212211122D

 35 39  0  0  0  0  0  0  0  0999 V2000
   -5.6543   -0.6592    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2200   -0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200   -1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6900   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.9700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2200   -0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6543   -0.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800    1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    1.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4500    1.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8800    1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3984   -3.3226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5503   -4.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1987   -5.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951   -6.0279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5432   -4.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8948   -3.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7518    0.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2049   -0.0762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3069    0.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9774    2.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0812    3.4115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5415    2.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2146    4.3134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4222    1.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9898    2.2614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7395    0.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8407    1.5168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0710   -0.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
  7 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  4 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
  2 17  1  0  0  0  0 
  5 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 18 23  1  0  0  0  0 
 24 10  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 26 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C23H24ClN3O8/c24-11-1-3-15-13(9-11)21(27-7-5-25-6-8-27)26-14-10-12(2-4-16(14)34-15)33-23-19(30)17(28)18(29)20(35-23)22(31)32/h1-4,9-10,17-20,23,25,28-30H,5-8H2,(H,31,32)

> <InChIKey>
IXVSGHLXGJMRBM-UHFFFAOYSA-N

> <SMILES>
ClC1=CC=2C(=NC=3C=C(OC4OC(C(O)C(O)C4O)C(O)=O)C=CC3OC2C=C1)N5CCNCC5

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C23H24ClN3O8

> <Major_Isotope_Mass>
505.125192408

> <ALogP>
1.3012000000000026

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00521

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
8-Hydroxyamoxapine

> <Precursor_SMILES>
OC1=CC2=C(OC3=C(C=C(Cl)C=C3)C(=N2)N2CCNCC2)C=C1

> <Precursor_InChI>
InChI=1S/C17H16ClN3O2/c18-11-1-3-15-13(9-11)17(21-7-5-19-6-8-21)20-14-10-12(22)2-4-16(14)23-15/h1-4,9-10,19,22H,5-8H2

> <Precursor_InChIKey>
QDWNOKXUZTYVGO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
329.0931

$$$$
BTM00522
  CDK     09212211122D

 32 32  0  0  0  0  0  0  0  0999 V2000
   -1.6610   10.1867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6558    8.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9523    7.9323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3542    7.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9422    8.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2438    7.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    8.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    7.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1383    8.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4400    7.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7364    8.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0380    7.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3345    8.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6361    7.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9325    8.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2341    7.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5306    8.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8322    8.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1286    8.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4303    8.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2539    8.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2644   10.1959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5639   10.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8543   10.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1513   10.9553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8625    8.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1640    7.9502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5443    7.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5452    6.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5637   12.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8626   13.1970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2645   13.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  4  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  4  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 21  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H40O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(25)31-24-21(28)19(26)20(27)22(32-24)23(29)30/h6-7,9-10,19-22,24,26-28H,2-5,8,11-17H2,1H3,(H,29,30)/b7-6+,10-9+

> <InChIKey>
JLRXBKFSISHIHN-AVQMFFATSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCCCCCCC=CCC=CCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H40O8

> <Major_Isotope_Mass>
456.27231824

> <ALogP>
-2.7507000000000015

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00522

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
9,12-Octadecadienoic acid

> <Precursor_SMILES>
CCCCCC=CCC=CCCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)

> <Precursor_InChIKey>
OYHQOLUKZRVURQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
280.2402

$$$$
BTM00523
  CDK     09212211122D

 24 23  0  0  0  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2798   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  4  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  4  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h6-7,9-10H,2-5,8,11-18H2,1H3,(H,21,22)(H,23,24)/b7-6+,10-9+

> <InChIKey>
YCRHZEHWEYAHCO-AVQMFFATSA-N

> <SMILES>
O=C(CCCCCCCC=CCC=CCCCCC)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H35NO3

> <Major_Isotope_Mass>
337.26169398

> <ALogP>
-1.785099999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00523

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
9,12-Octadecadienoic acid

> <Precursor_SMILES>
CCCCCC=CCC=CCCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)

> <Precursor_InChIKey>
OYHQOLUKZRVURQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
280.2402

$$$$
BTM00524
  CDK     09212211122D

 29 31  0  0  0  0  0  0  0  0999 V2000
   -0.6585    3.1291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100    1.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0300    0.9200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800   -0.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900   -1.3700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5900   -0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5600    0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200   -1.1800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3180   -2.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695   -3.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1676   -4.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6191   -4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6725   -3.7614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0171   -6.2754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4155   -1.2529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4686   -6.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8765   -8.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3274   -8.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3775   -7.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8266   -7.8305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9908   -5.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0514   -4.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5187   -5.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1265   -4.1489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7202   -9.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1703  -10.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6629  -11.0119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  6 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
  4 17  1  0  0  0  0 
 18 16  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H17N5O10/c15-14-17-10-5(11(24)18-14)16-2-19(10)3-27-1-4(20)28-13-8(23)6(21)7(22)9(29-13)12(25)26/h2,6-9,13,21-23H,1,3H2,(H,25,26)(H3,15,17,18,24)

> <InChIKey>
RKDZUVGFKWSVGU-UHFFFAOYSA-N

> <SMILES>
O=C1N=C(NC2=C1N=CN2COCC(=O)OC3OC(C(O)C(O)C3O)C(O)=O)N

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H17N5O10

> <Major_Isotope_Mass>
415.097541744

> <ALogP>
-3.0277999999999983

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00524

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
9-Carboxymethoxymethylguanine

> <Precursor_SMILES>
NC1=NC(=O)C2=C(N1)N(COCC(O)=O)C=N2

> <Precursor_InChI>
InChI=1S/C8H9N5O4/c9-8-11-6-5(7(16)12-8)10-2-13(6)3-17-1-4(14)15/h2H,1,3H2,(H,14,15)(H3,9,11,12,16)

> <Precursor_InChIKey>
MICNQLKUSOVNNG-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
239.0654

$$$$
BTM00525
  CDK     09212211122D

 29 31  0  0  0  0  0  0  0  0999 V2000
   -0.6585    3.1291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100    1.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0300    0.9200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800   -0.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900   -1.3700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5900   -0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5600    0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200   -1.1800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3180   -2.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695   -3.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1676   -4.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6191   -4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6725   -3.7614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0171   -6.2754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4155   -1.2529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6747   -0.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0111   -1.1209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2714   -0.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1953    1.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4545    2.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8589    1.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7828    3.3733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5986    1.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2633    1.7436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6067   -0.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8661   -0.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6825   -2.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  6 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
  4 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H17N5O10/c20-4(21)1-28-3-19-2-15-5-10(19)16-14(17-11(5)25)18-12-8(24)6(22)7(23)9(29-12)13(26)27/h2,6-9,12,22-24H,1,3H2,(H,20,21)(H,26,27)(H2,16,17,18,25)

> <InChIKey>
OKUJGZXAEHMPDT-UHFFFAOYSA-N

> <SMILES>
O=C1N=C(NC2=C1N=CN2COCC(=O)O)NC3OC(C(O)C(O)C3O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H17N5O10

> <Major_Isotope_Mass>
415.097541744

> <ALogP>
-2.723499999999998

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00525

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
9-Carboxymethoxymethylguanine

> <Precursor_SMILES>
NC1=NC(=O)C2=C(N1)N(COCC(O)=O)C=N2

> <Precursor_InChI>
InChI=1S/C8H9N5O4/c9-8-11-6-5(7(16)12-8)10-2-13(6)3-17-1-4(14)15/h2H,1,3H2,(H,14,15)(H3,9,11,12,16)

> <Precursor_InChIKey>
MICNQLKUSOVNNG-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
239.0654

$$$$
BTM00526
  CDK     09212211122D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -0.6585    3.1291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100    1.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0300    0.9200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800   -0.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900   -1.3700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5900   -0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5600    0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200   -1.1800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3180   -2.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695   -3.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1676   -4.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6191   -4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6725   -3.7614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4155   -1.2529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3181   -8.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8667   -8.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8132   -9.1679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4686   -6.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0171   -6.2754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  6 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  4 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 14  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H12N6O5/c11-10-14-8-7(9(20)15-10)13-3-16(8)4-21-2-5(17)12-1-6(18)19/h3H,1-2,4H2,(H,12,17)(H,18,19)(H3,11,14,15,20)

> <InChIKey>
WVGIADMQKLJIIB-UHFFFAOYSA-N

> <SMILES>
O=C1N=C(NC2=C1N=CN2COCC(=O)NCC(O)=O)N

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H12N6O5

> <Major_Isotope_Mass>
296.08691748399997

> <ALogP>
-2.0622000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00526

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
9-Carboxymethoxymethylguanine

> <Precursor_SMILES>
NC1=NC(=O)C2=C(N1)N(COCC(O)=O)C=N2

> <Precursor_InChI>
InChI=1S/C8H9N5O4/c9-8-11-6-5(7(16)12-8)10-2-13(6)3-17-1-4(14)15/h2H,1,3H2,(H,14,15)(H3,9,11,12,16)

> <Precursor_InChIKey>
MICNQLKUSOVNNG-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
239.0654

$$$$
BTM00527
  CDK     09212211122D

 39 43  0  0  1  0  0  0  0  0999 V2000
    8.6037    4.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6137    5.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0946    6.9403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1427    5.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6618    3.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909    3.5108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7100    2.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2800    1.6300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2800    0.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0100   -0.5600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3200    0.1600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6200   -0.5600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6200   -2.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8900   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -2.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4977   -2.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200    1.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5500    0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507    3.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2009    4.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0930   -4.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0897   -2.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4066   -2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7093   -2.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3960   -0.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6917    0.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1044    0.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8061   -0.5765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7981   -2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1017    1.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3994    2.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8013    2.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  0  0  0  0 
  7  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  1  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 18  1  0  0  0  0 
 13 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 10 20  1  6  0  0  0 
 12 21  1  1  0  0  0 
 11 22  1  1  0  0  0 
 22 23  1  0  0  0  0 
  8 23  1  0  0  0  0 
  9 24  1  1  0  0  0 
 24 25  1  0  0  0  0 
  7 25  1  1  0  0  0 
  8 26  1  1  0  0  0 
  6 27  1  6  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36 16  1  0  0  0  0 
 34 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C30H48O9/c1-15(4-9-22(31)32)19-7-8-20-18-6-5-16-14-17(10-12-29(16,2)21(18)11-13-30(19,20)3)38-28-25(35)23(33)24(34)26(39-28)27(36)37/h15-21,23-26,28,33-35H,4-14H2,1-3H3,(H,31,32)(H,36,37)/t15-,16+,17-,18+,19-,20+,21+,23?,24?,25?,26?,28?,29+,30-/m1/s1

> <InChIKey>
GIQXKAXWRLHLDD-ASSRBFAMSA-N

> <SMILES>
O=C(O)CC[C@H]([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@H](OC5OC(C(C(C5O)O)O)C(O)=O)CC4)CC3)C)CC2)CC1)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C30H48O9

> <Major_Isotope_Mass>
552.329833116

> <ALogP>
-0.7716999999999956

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00527

> <Reaction>
3-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0157

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
AC1NR32F

> <Precursor_SMILES>
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <Precursor_InChI>
InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17-,18+,19-,20+,21+,23+,24-/m1/s1

> <Precursor_InChIKey>
SMEROWZSTRWXGI-NWFSOSCSSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
376.2977

$$$$
BTM00528
  CDK     09212211122D

 39 43  0  0  1  0  0  0  0  0999 V2000
    8.6037    4.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6137    5.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0946    6.9403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1427    5.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6618    3.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909    3.5108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7100    2.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2800    1.6300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2800    0.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0100   -0.5600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3200    0.1600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6200   -0.5600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6200   -2.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8900   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -2.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4977   -2.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200    1.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5500    0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507    3.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2009    4.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0626    9.7748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0481    8.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5431    8.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0336   10.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5268    7.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9995    8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0443    6.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5714    6.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5655    7.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0302    5.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5022    5.5439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5442    3.8362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  0  0  0  0 
  7  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  1  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 18  1  0  0  0  0 
 13 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 10 20  1  6  0  0  0 
 12 21  1  1  0  0  0 
 11 22  1  1  0  0  0 
 22 23  1  0  0  0  0 
  8 23  1  0  0  0  0 
  9 24  1  1  0  0  0 
 24 25  1  0  0  0  0 
  7 25  1  1  0  0  0 
  8 26  1  1  0  0  0 
  6 27  1  6  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36  3  1  0  0  0  0 
 34 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C30H48O9/c1-15(4-9-22(32)38-28-25(35)23(33)24(34)26(39-28)27(36)37)19-7-8-20-18-6-5-16-14-17(31)10-12-29(16,2)21(18)11-13-30(19,20)3/h15-21,23-26,28,31,33-35H,4-14H2,1-3H3,(H,36,37)/t15-,16+,17-,18+,19-,20+,21+,23?,24?,25?,26?,28?,29+,30-/m1/s1

> <InChIKey>
YRGNGOBHHWKRFH-ASSRBFAMSA-N

> <SMILES>
O=C(OC1OC(C(C(C1O)O)O)C(O)=O)CC[C@H]([C@@H]2[C@@]3([C@H]([C@H]4[C@@H]([C@@]5([C@H](C[C@H](O)CC5)CC4)C)CC3)CC2)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C30H48O9

> <Major_Isotope_Mass>
552.329833116

> <ALogP>
-0.9291999999999958

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00528

> <Reaction>
Bile acid C24 acyl glucuronidation

> <Reaction_ID>
BTMR1275

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
AC1NR32F

> <Precursor_SMILES>
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <Precursor_InChI>
InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17-,18+,19-,20+,21+,23+,24-/m1/s1

> <Precursor_InChIKey>
SMEROWZSTRWXGI-NWFSOSCSSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
376.2977

$$$$
BTM00529
  CDK     09212211122D

 31 34  0  0  1  0  0  0  0  0999 V2000
    8.6037    4.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6137    5.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0946    6.9403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1427    5.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6618    3.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909    3.5108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7100    2.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2800    1.6300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2800    0.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0100   -0.5600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3200    0.1600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6200   -0.5600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6200   -2.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8900   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -2.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4977   -2.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200    1.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5500    0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507    3.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2009    4.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0957   -2.8471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7981   -2.0947    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8360   -0.9439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7643   -0.9474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  0  0  0  0 
  7  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  1  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 18  1  0  0  0  0 
 13 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 10 20  1  6  0  0  0 
 12 21  1  1  0  0  0 
 11 22  1  1  0  0  0 
 22 23  1  0  0  0  0 
  8 23  1  0  0  0  0 
  9 24  1  1  0  0  0 
 24 25  1  0  0  0  0 
  7 25  1  1  0  0  0 
  8 26  1  1  0  0  0 
  6 27  1  6  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  2  0  0  0  0 
 29 16  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H40O6S/c1-15(4-9-22(25)26)19-7-8-20-18-6-5-16-14-17(30-31(27,28)29)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21H,4-14H2,1-3H3,(H,25,26)(H,27,28,29)/t15-,16+,17-,18+,19-,20+,21+,23+,24-/m1/s1

> <InChIKey>
AXDXVEYHEODSPN-NWFSOSCSSA-N

> <SMILES>
O=C(O)CC[C@H]([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@H](OS(O)(=O)=O)CC4)CC3)C)CC2)CC1)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H40O6S

> <Major_Isotope_Mass>
456.25455999999997

> <ALogP>
0.8242000000000018

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00529

> <Reaction>
3-OH-Sulfation of sterol

> <Reaction_ID>
BTMR0503

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
AC1NR32F

> <Precursor_SMILES>
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <Precursor_InChI>
InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17-,18+,19-,20+,21+,23+,24-/m1/s1

> <Precursor_InChIKey>
SMEROWZSTRWXGI-NWFSOSCSSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
376.2977

$$$$
BTM00530
  CDK     09212211122D

 31 34  0  0  1  0  0  0  0  0999 V2000
    8.6037    4.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6137    5.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1427    5.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6618    3.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909    3.5108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7100    2.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2800    1.6300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2800    0.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0100   -0.5600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3200    0.1600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6200   -0.5600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6200   -2.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8900   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -2.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4977   -2.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200    1.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5500    0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507    3.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2009    4.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5173    8.9490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0464    8.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0564    9.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5655    7.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0946    6.9403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5  4  1  0  0  0  0 
  6  5  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  1  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 17  1  0  0  0  0 
 12 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 19  1  6  0  0  0 
 11 20  1  1  0  0  0 
 10 21  1  1  0  0  0 
 21 22  1  0  0  0  0 
  7 22  1  0  0  0  0 
  8 23  1  1  0  0  0 
 23 24  1  0  0  0  0 
  6 24  1  1  0  0  0 
  7 25  1  1  0  0  0 
  5 26  1  6  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/t16-,17+,18-,19+,20-,21+,22+,25+,26-/m1/s1

> <InChIKey>
XBSQTYHEGZTYJE-UGLOQJELSA-N

> <SMILES>
O=C(CC[C@H]([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@H](O)CC4)CC3)C)CC2)CC1)C)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H43NO4

> <Major_Isotope_Mass>
433.31920885600005

> <ALogP>
0.03640000000000598

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00530

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
AC1NR32F

> <Precursor_SMILES>
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <Precursor_InChI>
InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17-,18+,19-,20+,21+,23+,24-/m1/s1

> <Precursor_InChIKey>
SMEROWZSTRWXGI-NWFSOSCSSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
376.2977

$$$$
BTM00531
  CDK     09212211122D

 39 42  0  0  1  0  0  0  0  0999 V2000
   -6.7747    0.8586    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9788   -0.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9574    1.7811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3478    1.2181    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6608    2.6851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5554   -0.2675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8468    1.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3844    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2016    0.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8113    1.0620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5424    0.2693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3973    1.2323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0583    0.8700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2172    1.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025    3.3598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5872    4.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8699    3.1969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7905    1.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    1.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902   -0.4274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5948   -0.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646    0.9635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9560    2.6164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4523    2.5109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4177    3.6589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    3.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8886   -0.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3011    7.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5919    6.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3820    5.3649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0926    6.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3828    5.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8658    5.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0807    6.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4186    6.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8022    7.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162    9.0983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3076    7.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0202    9.1797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  1  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10  9  1  6  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 14 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 13 21  1  0  0  0  0 
 18 22  1  0  0  0  0 
 12 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 10 24  1  0  0  0  0 
 24 25  1  1  0  0  0 
 23 26  1  1  0  0  0 
  1 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 26  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  1  0  0  0  0 
 31 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
M  ISO  1   1  32
M  END
> <InChI>
InChI=1S/C16H23N5O16P2/c17-12-5-13(19-2-18-12)21(3-20-5)14-10(35-16-9(25)7(23)8(24)11(36-16)15(26)27)6(22)4(34-14)1-33-39(31,32)37-38(28,29)30/h2-4,6-11,14,16,22-25H,1H2,(H,26,27)(H,31,32)(H2,17,18,19)(H2,28,29,30)/t4-,6-,7?,8?,9?,10-,11?,14-,16?/m1/s1/i39+1

> <InChIKey>
OWNGMLHLSSMNCH-REQAPYOASA-N

> <SMILES>
[32P](=O)(OP(=O)(O)O)(OC[C@H]1O[C@@H](N2C3=NC=NC(=C3N=C2)N)[C@@H]([C@@H]1O)OC4OC(C(O)=O)C(C(C4O)O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H23N5O16P2

> <Major_Isotope_Mass>
603.0615029159999

> <ALogP>
-3.9625999999999997

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00531

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
ADP-alpha-32P

> <Precursor_SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[32P](O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/i27+1

> <Precursor_InChIKey>
XTWYTFMLZFPYCI-HYBUVSRDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
427.0294

$$$$
BTM00532
  CDK     09212211122D

 39 42  0  0  1  0  0  0  0  0999 V2000
    4.9797    3.4090    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.1627    4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1836    2.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866    0.8126    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.4595    0.3504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3856    0.7588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0939   -0.6730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2768    4.7341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0729    6.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3700    7.3305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0281    8.6741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9526    9.7142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1634   11.1993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0460   12.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589   12.1810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7768   13.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571   14.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994   14.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7662   13.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2450   13.3538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4877   11.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5559   16.1695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6332    9.0162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8920    7.5386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8492    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2861    9.6759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0935    2.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3441   10.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8902   10.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435   11.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830    8.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284    8.2826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3940    6.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6455    5.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2390    4.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214    6.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1715    5.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225    7.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9755    7.9577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  1  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10  9  1  6  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 14 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 13 21  1  0  0  0  0 
 18 22  1  0  0  0  0 
 12 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 10 24  1  0  0  0  0 
 24 25  1  1  0  0  0 
 23 26  1  1  0  0  0 
  1 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 25  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  1  0  0  0  0 
 31 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
M  ISO  1   1  32
M  END
> <InChI>
InChI=1S/C16H23N5O16P2/c17-12-5-13(19-2-18-12)21(3-20-5)14-9(25)10(4(34-14)1-33-39(31,32)37-38(28,29)30)35-16-8(24)6(22)7(23)11(36-16)15(26)27/h2-4,6-11,14,16,22-25H,1H2,(H,26,27)(H,31,32)(H2,17,18,19)(H2,28,29,30)/t4-,6?,7?,8?,9-,10-,11?,14-,16?/m1/s1/i39+1

> <InChIKey>
VHSSQHLKTYCOKQ-VYMYQWGLSA-N

> <SMILES>
[32P](=O)(OP(=O)(O)O)(OC[C@H]1O[C@@H](N2C3=NC=NC(=C3N=C2)N)[C@@H]([C@@H]1OC4OC(C(O)=O)C(C(C4O)O)O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H23N5O16P2

> <Major_Isotope_Mass>
603.061502916

> <ALogP>
-3.9625999999999997

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00532

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
ADP-alpha-32P

> <Precursor_SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[32P](O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/i27+1

> <Precursor_InChIKey>
XTWYTFMLZFPYCI-HYBUVSRDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
427.0294

$$$$
BTM00533
  CDK     09212211122D

 39 42  0  0  1  0  0  0  0  0999 V2000
    6.0477    7.6788    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.6571    6.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9438    9.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5959    9.8334    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1817    8.3917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920   11.3298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    9.9909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037    6.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    4.5060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6117    3.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.5995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6600    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -2.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    3.8365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2616    5.0182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8492    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    3.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5033    8.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5418   -3.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979   -5.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9243   -5.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1947   -5.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5207   -5.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1386   -3.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4090   -2.7172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8122   -2.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7569   -1.3136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9796   -7.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3054   -8.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091   -8.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  1  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10  9  1  1  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  1  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 14 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 13 21  1  0  0  0  0 
 18 22  1  0  0  0  0 
 12 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 10 24  1  0  0  0  0 
 24 25  1  6  0  0  0 
 23 26  1  6  0  0  0 
  1 27  1  0  0  0  0 
 22 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 30 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  2  0  0  0  0 
M  ISO  1   1  32
M  END
> <InChI>
InChI=1S/C16H23N5O16P2/c22-6-4(1-34-39(32,33)37-38(29,30)31)35-15(10(6)26)21-3-19-5-12(17-2-18-13(5)21)20-14-9(25)7(23)8(24)11(36-14)16(27)28/h2-4,6-11,14-15,22-26H,1H2,(H,27,28)(H,32,33)(H,17,18,20)(H2,29,30,31)/t4-,6-,7?,8?,9?,10-,11?,14?,15-/m1/s1/i39+1

> <InChIKey>
FPJCOGCQWSZRFO-MQFPQWMJSA-N

> <SMILES>
[32P](=O)(OP(=O)(O)O)(OC[C@H]1O[C@@H](N2C3=NC=NC(=C3N=C2)NC4OC(C(O)C(O)C4O)C(O)=O)[C@@H]([C@@H]1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H23N5O16P2

> <Major_Isotope_Mass>
603.061502916

> <ALogP>
-3.8157999999999994

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00533

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
ADP-alpha-32P

> <Precursor_SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[32P](O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/i27+1

> <Precursor_InChIKey>
XTWYTFMLZFPYCI-HYBUVSRDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
427.0294

$$$$
BTM00534
  CDK     09212211122D

 31 33  0  0  1  0  0  0  0  0999 V2000
    6.0477    7.6788    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.6571    6.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9438    9.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5959    9.8334    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1817    8.3917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920   11.3298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    9.9909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037    6.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    4.5060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6117    3.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.5995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6600    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364   -0.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0054   -0.3087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5204   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738   -2.8449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483   -2.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527   -1.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1565   -0.6945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2246    0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273   -3.7984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    3.8365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2616    5.0182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8492    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    3.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5033    8.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648    5.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8658    5.2129    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747    6.6983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5608    5.6766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  1  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10  9  1  1  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  1  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 14 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 13 21  1  0  0  0  0 
 18 22  1  0  0  0  0 
 12 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 10 24  1  0  0  0  0 
 24 25  1  6  0  0  0 
 23 26  1  6  0  0  0 
  1 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  2  0  0  0  0 
 29 26  1  0  0  0  0 
M  ISO  1   1  32
M  END
> <InChI>
InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(27-31(22,23)24)6(16)4(26-10)1-25-30(20,21)28-29(17,18)19/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6-,7-,10-/m1/s1/i30+1

> <InChIKey>
PULKMPVCZZJQCE-MVKANHKCSA-N

> <SMILES>
[32P](=O)(OP(=O)(O)O)(OC[C@H]1O[C@@H](N2C3=NC=NC(=C3N=C2)N)[C@@H]([C@@H]1O)OS(O)(=O)=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H15N5O13P2S

> <Major_Isotope_Mass>
506.98622979999993

> <ALogP>
-2.3667000000000002

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00534

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
ADP-alpha-32P

> <Precursor_SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[32P](O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/i27+1

> <Precursor_InChIKey>
XTWYTFMLZFPYCI-HYBUVSRDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
427.0294

$$$$
BTM00535
  CDK     09212211122D

 31 33  0  0  1  0  0  0  0  0999 V2000
    6.0477    7.6788    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.6571    6.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9438    9.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5959    9.8334    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1817    8.3917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920   11.3298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    9.9909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037    6.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    4.5060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6117    3.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.5995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6600    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -2.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    3.8365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2616    5.0182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8492    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    3.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5033    8.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184    8.2665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3940    6.8244    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979    6.6687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883    5.3281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  1  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10  9  1  1  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  1  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 14 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 13 21  1  0  0  0  0 
 18 22  1  0  0  0  0 
 12 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 10 24  1  0  0  0  0 
 24 25  1  6  0  0  0 
 23 26  1  6  0  0  0 
  1 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  2  0  0  0  0 
 29 25  1  0  0  0  0 
M  ISO  1   1  32
M  END
> <InChI>
InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-31(22,23)24)4(26-10)1-25-30(20,21)28-29(17,18)19/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6-,7-,10-/m1/s1/i30+1

> <InChIKey>
LDHGLLGVSMGYOX-MVKANHKCSA-N

> <SMILES>
[32P](=O)(OP(=O)(O)O)(OC[C@H]1O[C@@H](N2C3=NC=NC(=C3N=C2)N)[C@@H]([C@@H]1OS(O)(=O)=O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H15N5O13P2S

> <Major_Isotope_Mass>
506.9862298

> <ALogP>
-2.3667000000000002

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00535

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
ADP-alpha-32P

> <Precursor_SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[32P](O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/i27+1

> <Precursor_InChIKey>
XTWYTFMLZFPYCI-HYBUVSRDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
427.0294

$$$$
BTM00536
  CDK     09212211122D

 33 33  0  0  1  0  0  0  0  0999 V2000
   -6.1824    4.5808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875    6.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4892    6.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8911    6.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8963    8.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5895    6.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2930    6.8442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2982    8.3442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9914    6.0987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9862    4.5987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2827    3.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2775    2.3442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843    4.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3050    6.8532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2998    8.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6066    6.1077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6118    4.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9031    6.8621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8979    8.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2047    6.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5011    6.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4114    1.6064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1125    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8134    1.6068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1128    3.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8132    4.6074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8028    6.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0931    6.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0940    8.3706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4113    6.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7128    6.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4031    4.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7001    3.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
  9 14  1  0  0  0  0 
 14 15  1  1  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  6  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 21  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H27NO15/c1-4(19)18-8(5(20)2-6(21)15(28)29)10(24)9(23)7(22)3-32-17-13(27)11(25)12(26)14(33-17)16(30)31/h5,7-14,17,20,22-27H,2-3H2,1H3,(H,18,19)(H,28,29)(H,30,31)/t5-,7+,8+,9+,10+,11?,12?,13?,14?,17?/m0/s1

> <InChIKey>
MTCNGZJSLFHFNO-MKPXRILPSA-N

> <SMILES>
O=C(O)C(=O)C[C@H](O)[C@@H](NC(=O)C)[C@@H](O)[C@H](O)[C@H](O)COC1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H27NO15

> <Major_Isotope_Mass>
485.13806916400006

> <ALogP>
-5.280300000000001

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00536

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Aceneuramic acid

> <Precursor_SMILES>
CC(=O)N[C@H]([C@@H](O)CC(=O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C11H19NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21)/t5-,7+,8+,9+,10+/m0/s1

> <Precursor_InChIKey>
KBGAYAKRZNYFFG-BOHATCBPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
309.1059

$$$$
BTM00537
  CDK     09212211122D

 33 33  0  0  1  0  0  0  0  0999 V2000
   -5.2113    7.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2062    6.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5026    5.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9045    5.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8994    4.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6081    6.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065    5.5261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3013    4.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    6.2806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0152    7.7806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168    8.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6133    7.7716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220   10.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2916    5.5351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2968    4.0351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880    6.2896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5828    7.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896    5.5440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1861    6.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8948    4.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1964    3.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0964    1.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7975    1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4983    1.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7977    3.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4982    4.0349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4877    5.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7781    6.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7790    7.7980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0963    5.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3978    6.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0881    4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3851    3.2755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
  9 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  6  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 19  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H27NO15/c1-4(20)18-8(5(21)2-6(22)15(28)29)10(24)9(23)7(3-19)32-17-13(27)11(25)12(26)14(33-17)16(30)31/h5,7-14,17,19,21,23-27H,2-3H2,1H3,(H,18,20)(H,28,29)(H,30,31)/t5-,7+,8+,9+,10+,11?,12?,13?,14?,17?/m0/s1

> <InChIKey>
JECIUFOSRSKJFN-MKPXRILPSA-N

> <SMILES>
O=C(O)C(=O)C[C@H](O)[C@@H](NC(=O)C)[C@@H](O)[C@H](O)[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H27NO15

> <Major_Isotope_Mass>
485.138069164

> <ALogP>
-5.280300000000001

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00537

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Aceneuramic acid

> <Precursor_SMILES>
CC(=O)N[C@H]([C@@H](O)CC(=O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C11H19NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21)/t5-,7+,8+,9+,10+/m0/s1

> <Precursor_InChIKey>
KBGAYAKRZNYFFG-BOHATCBPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
309.1059

$$$$
BTM00538
  CDK     09212211122D

 33 33  0  0  1  0  0  0  0  0999 V2000
   -5.5290    3.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5341    4.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8358    5.7035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2377    5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2429    7.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9361    4.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6396    5.7215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6448    7.2214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3380    4.9759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3328    3.4759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6293    2.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9309    3.4670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241    1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9584    5.7304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9532    7.2304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2600    4.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5565    5.7394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    3.4849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9688    2.7304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668    2.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    1.2394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4668    0.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1679    1.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8687    0.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1681    2.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8686    3.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    4.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1485    5.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1494    7.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4667    4.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7682    5.7214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4585    3.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7555    2.7164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
  9 14  1  0  0  0  0 
 14 15  1  1  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  1  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 17  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H27NO15/c1-4(20)18-8(5(21)2-6(22)15(28)29)9(24)13(7(23)3-19)32-17-12(27)10(25)11(26)14(33-17)16(30)31/h5,7-14,17,19,21,23-27H,2-3H2,1H3,(H,18,20)(H,28,29)(H,30,31)/t5-,7+,8+,9+,10?,11?,12?,13+,14?,17?/m0/s1

> <InChIKey>
WRZGXUJPOZHBDZ-RGJUCDCUSA-N

> <SMILES>
O=C(O)C(=O)C[C@H](O)[C@@H](NC(=O)C)[C@@H](O)[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H27NO15

> <Major_Isotope_Mass>
485.138069164

> <ALogP>
-5.280300000000001

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00538

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Aceneuramic acid

> <Precursor_SMILES>
CC(=O)N[C@H]([C@@H](O)CC(=O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C11H19NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21)/t5-,7+,8+,9+,10+/m0/s1

> <Precursor_InChIKey>
KBGAYAKRZNYFFG-BOHATCBPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
309.1059

$$$$
BTM00539
  CDK     09212211122D

 33 33  0  0  1  0  0  0  0  0999 V2000
    9.1396    1.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1344    3.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4309    3.7693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8328    3.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8276    5.2603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5364    3.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2347    3.7514    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2296    5.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9383    2.9969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9435    1.4969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2451    0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5415    1.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2503   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6367    3.7424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2289    3.2245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6315    5.2424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9279    5.9969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299    5.9879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0334    5.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3247    7.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0231    8.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -3.1444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0425   -1.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4483   -1.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8866   -0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365    0.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9735    1.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4230    1.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5793    2.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6754   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796   -0.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4900   -1.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2438   -2.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
  9 14  1  0  0  0  0 
 14 15  1  1  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  6  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 15  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H27NO15/c1-4(20)18-8(5(21)2-6(22)15(28)29)13(9(24)7(23)3-19)32-17-12(27)10(25)11(26)14(33-17)16(30)31/h5,7-14,17,19,21,23-27H,2-3H2,1H3,(H,18,20)(H,28,29)(H,30,31)/t5-,7+,8+,9+,10?,11?,12?,13+,14?,17?/m0/s1

> <InChIKey>
WLQJAVGNLQKQNK-RGJUCDCUSA-N

> <SMILES>
O=C(O)C(=O)C[C@H](O)[C@@H](NC(=O)C)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@H](O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H27NO15

> <Major_Isotope_Mass>
485.13806916399994

> <ALogP>
-5.280300000000001

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00539

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Aceneuramic acid

> <Precursor_SMILES>
CC(=O)N[C@H]([C@@H](O)CC(=O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C11H19NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21)/t5-,7+,8+,9+,10+/m0/s1

> <Precursor_InChIKey>
KBGAYAKRZNYFFG-BOHATCBPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
309.1059

$$$$
BTM00540
  CDK     09212211122D

 33 33  0  0  1  0  0  0  0  0999 V2000
    1.2688    9.9739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0277    9.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3293    9.9649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0225    7.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189    6.9649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2791    6.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2843    5.4739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5859    4.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0121    4.7194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3137    5.4649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6102    4.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6050    3.2104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9118    5.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0069    3.2194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3034    2.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2947    2.4739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5911    3.2284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2999    0.9739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0034    0.2194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6015    0.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6067   -1.2716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4598   10.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1661    9.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8618   10.0016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1767    7.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8824    7.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8824    5.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1779    4.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1891    3.2468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908    5.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974    4.7823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4722    7.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7639    7.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
  9 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  1  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27  8  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H27NO15/c1-4(20)18-8(10(24)9(23)6(22)3-19)7(2-5(21)15(28)29)32-17-13(27)11(25)12(26)14(33-17)16(30)31/h6-14,17,19,22-27H,2-3H2,1H3,(H,18,20)(H,28,29)(H,30,31)/t6-,7+,8-,9-,10-,11?,12?,13?,14?,17?/m1/s1

> <InChIKey>
DKYLNRGLIZRNBY-JXCBNDNCSA-N

> <SMILES>
O=C(O)C(=O)C[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@@H](NC(=O)C)[C@@H](O)[C@H](O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H27NO15

> <Major_Isotope_Mass>
485.13806916400006

> <ALogP>
-5.280300000000001

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00540

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Aceneuramic acid

> <Precursor_SMILES>
CC(=O)N[C@H]([C@@H](O)CC(=O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C11H19NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21)/t5-,7+,8+,9+,10+/m0/s1

> <Precursor_InChIKey>
KBGAYAKRZNYFFG-BOHATCBPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
309.1059

$$$$
BTM00541
  CDK     09212211122D

 33 33  0  0  1  0  0  0  0  0999 V2000
    5.1822    1.7918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1770    3.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4735    4.0463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8754    4.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8702    5.5373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790    3.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773    4.0284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2722    5.5283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191    3.2739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0139    1.7739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3052   -0.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6120    1.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3207    4.0194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6172    3.2649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259    5.5194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0294    6.2739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6275    6.2649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9240    5.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6327    7.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9343    8.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7751    3.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7856    1.7826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0851    1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3755    1.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6725    1.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3836    3.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6852    4.0283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0655    4.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0664    5.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0848   -0.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3838   -1.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7857   -1.2180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
  9 14  1  0  0  0  0 
 14 15  1  1  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  6  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 22  3  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H27NO15/c1-4(20)18-8(10(25)9(24)7(23)3-19)5(21)2-6(22)16(31)33-17-13(28)11(26)12(27)14(32-17)15(29)30/h5,7-14,17,19,21,23-28H,2-3H2,1H3,(H,18,20)(H,29,30)/t5-,7+,8+,9+,10+,11?,12?,13?,14?,17?/m0/s1

> <InChIKey>
XJHZDGZODRASJI-MKPXRILPSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C(=O)C[C@H](O)[C@@H](NC(=O)C)[C@@H](O)[C@H](O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H27NO15

> <Major_Isotope_Mass>
485.13806916399994

> <ALogP>
-5.4378

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00541

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Aceneuramic acid

> <Precursor_SMILES>
CC(=O)N[C@H]([C@@H](O)CC(=O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C11H19NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21)/t5-,7+,8+,9+,10+/m0/s1

> <Precursor_InChIKey>
KBGAYAKRZNYFFG-BOHATCBPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
309.1059

$$$$
BTM00542
  CDK     09212211122D

 25 24  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3252   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2536   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
  9 14  1  0  0  0  0 
 14 15  1  1  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  6  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  2  0  0  0  0 
 23 21  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H19NO12S/c1-4(13)12-8(5(14)2-6(15)11(19)20)10(18)9(17)7(16)3-24-25(21,22)23/h5,7-10,14,16-18H,2-3H2,1H3,(H,12,13)(H,19,20)(H,21,22,23)/t5-,7+,8+,9+,10+/m0/s1

> <InChIKey>
UKHVNAWWBJQMIP-BOHATCBPSA-N

> <SMILES>
O=C(O)C(=O)C[C@H](O)[C@@H](NC(=O)C)[C@@H](O)[C@H](O)[C@H](O)COS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H19NO12S

> <Major_Isotope_Mass>
389.062796048

> <ALogP>
-3.6843999999999992

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00542

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Aceneuramic acid

> <Precursor_SMILES>
CC(=O)N[C@H]([C@@H](O)CC(=O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C11H19NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21)/t5-,7+,8+,9+,10+/m0/s1

> <Precursor_InChIKey>
KBGAYAKRZNYFFG-BOHATCBPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
309.1059

$$$$
BTM00543
  CDK     09212211122D

 25 24  0  0  1  0  0  0  0  0999 V2000
   11.8695    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5705    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5705    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2714    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2714   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9724    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734    1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6734   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3743    2.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3743    3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753    1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7762    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3743   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7762   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772   -3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9642   -1.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
  9 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  6  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  2  0  0  0  0 
 23 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H19NO12S/c1-4(14)12-8(5(15)2-6(16)11(19)20)10(18)9(17)7(3-13)24-25(21,22)23/h5,7-10,13,15,17-18H,2-3H2,1H3,(H,12,14)(H,19,20)(H,21,22,23)/t5-,7+,8+,9+,10+/m0/s1

> <InChIKey>
GWPTZZKZEYIUMW-BOHATCBPSA-N

> <SMILES>
O=C(O)C(=O)C[C@H](O)[C@@H](NC(=O)C)[C@@H](O)[C@H](O)[C@H](OS(O)(=O)=O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H19NO12S

> <Major_Isotope_Mass>
389.062796048

> <ALogP>
-3.6843999999999992

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00543

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Aceneuramic acid

> <Precursor_SMILES>
CC(=O)N[C@H]([C@@H](O)CC(=O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C11H19NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21)/t5-,7+,8+,9+,10+/m0/s1

> <Precursor_InChIKey>
KBGAYAKRZNYFFG-BOHATCBPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
309.1059

$$$$
BTM00544
  CDK     09212211122D

 25 24  0  0  1  0  0  0  0  0999 V2000
   10.3923    0.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    1.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.9095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    0.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    1.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.6595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962   -0.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    1.4095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971    2.9095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.9095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.6595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2990    1.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.8405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -1.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -1.5905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -3.0905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3743   -2.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4101   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
  9 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  1  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  2  0  0  0  0 
 23 17  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H19NO12S/c1-4(14)12-8(5(15)2-6(16)11(19)20)9(18)10(7(17)3-13)24-25(21,22)23/h5,7-10,13,15,17-18H,2-3H2,1H3,(H,12,14)(H,19,20)(H,21,22,23)/t5-,7+,8+,9+,10+/m0/s1

> <InChIKey>
UAIZLSKNCRSZTJ-BOHATCBPSA-N

> <SMILES>
O=C(O)C(=O)C[C@H](O)[C@@H](NC(=O)C)[C@@H](O)[C@H](OS(O)(=O)=O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H19NO12S

> <Major_Isotope_Mass>
389.062796048

> <ALogP>
-3.6843999999999992

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00544

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Aceneuramic acid

> <Precursor_SMILES>
CC(=O)N[C@H]([C@@H](O)CC(=O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C11H19NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21)/t5-,7+,8+,9+,10+/m0/s1

> <Precursor_InChIKey>
KBGAYAKRZNYFFG-BOHATCBPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
309.1059

$$$$
BTM00545
  CDK     09212211122D

 25 24  0  0  1  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -3.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7272   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6555   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
  9 14  1  0  0  0  0 
 14 15  1  1  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  6  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  2  0  0  0  0 
 23 15  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H19NO12S/c1-4(14)12-8(5(15)2-6(16)11(19)20)10(24-25(21,22)23)9(18)7(17)3-13/h5,7-10,13,15,17-18H,2-3H2,1H3,(H,12,14)(H,19,20)(H,21,22,23)/t5-,7+,8+,9+,10+/m0/s1

> <InChIKey>
WDLGKUQETWXCDW-BOHATCBPSA-N

> <SMILES>
O=C(O)C(=O)C[C@H](O)[C@@H](NC(=O)C)[C@@H](OS(O)(=O)=O)[C@H](O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H19NO12S

> <Major_Isotope_Mass>
389.062796048

> <ALogP>
-3.6843999999999992

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00545

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Aceneuramic acid

> <Precursor_SMILES>
CC(=O)N[C@H]([C@@H](O)CC(=O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C11H19NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21)/t5-,7+,8+,9+,10+/m0/s1

> <Precursor_InChIKey>
KBGAYAKRZNYFFG-BOHATCBPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
309.1059

$$$$
BTM00546
  CDK     09212211122D

 25 24  0  0  1  0  0  0  0  0999 V2000
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9724   -2.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0082   -0.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
  9 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  1  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  2  0  0  0  0 
 23  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H19NO12S/c1-4(14)12-8(10(18)9(17)6(16)3-13)7(24-25(21,22)23)2-5(15)11(19)20/h6-10,13,16-18H,2-3H2,1H3,(H,12,14)(H,19,20)(H,21,22,23)/t6-,7+,8-,9-,10-/m1/s1

> <InChIKey>
AXXJXRIBPPIQGV-JDDHQFAOSA-N

> <SMILES>
O=C(O)C(=O)C[C@H](OS(O)(=O)=O)[C@@H](NC(=O)C)[C@@H](O)[C@H](O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H19NO12S

> <Major_Isotope_Mass>
389.062796048

> <ALogP>
-3.6843999999999992

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00546

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Aceneuramic acid

> <Precursor_SMILES>
CC(=O)N[C@H]([C@@H](O)CC(=O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C11H19NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21)/t5-,7+,8+,9+,10+/m0/s1

> <Precursor_InChIKey>
KBGAYAKRZNYFFG-BOHATCBPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
309.1059

$$$$
BTM00547
  CDK     09212211122D

 25 24  0  0  1  0  0  0  0  0999 V2000
   11.6913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
  8 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  1  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H22N2O10/c1-5(17)15-10(12(24)11(23)8(20)4-16)6(18)2-7(19)13(25)14-3-9(21)22/h6,8,10-12,16,18,20,23-24H,2-4H2,1H3,(H,14,25)(H,15,17)(H,21,22)/t6-,8+,10+,11+,12+/m0/s1

> <InChIKey>
XOZYSIDVVVQNDC-ZNKBUBFTSA-N

> <SMILES>
O=C(C(=O)C[C@H](O)[C@@H](NC(=O)C)[C@@H](O)[C@H](O)[C@H](O)CO)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H22N2O10

> <Major_Isotope_Mass>
366.12744490399996

> <ALogP>
-4.4722

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00547

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Aceneuramic acid

> <Precursor_SMILES>
CC(=O)N[C@H]([C@@H](O)CC(=O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C11H19NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21)/t5-,7+,8+,9+,10+/m0/s1

> <Precursor_InChIKey>
KBGAYAKRZNYFFG-BOHATCBPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
309.1059

$$$$
BTM00548
  CDK     09212211122D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2995   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976   -3.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9  3  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  6 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H13NO7/c1-2(10)9-7-5(13)3(11)4(12)6(16-7)8(14)15/h3-7,11-13H,1H3,(H,9,10)(H,14,15)

> <InChIKey>
XZTAYOFOGMHFLY-UHFFFAOYSA-N

> <SMILES>
O=C(NC1C(C(O)C(C(O1)C(O)=O)O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H13NO7

> <Major_Isotope_Mass>
235.06920175599998

> <ALogP>
-2.5758000000000005

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00548

> <Reaction>
N-Glucuronidation of amide

> <Reaction_ID>
BTMR0172

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Acetamide

> <Precursor_SMILES>
CC(N)=O

> <Precursor_InChI>
InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)

> <Precursor_InChIKey>
DLFVBJFMPXGRIB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
59.03711

$$$$
BTM00549
  CDK     09212211122D

 12 11  0  0  0  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H10N2O4/c1-4(9)7-2-5(10)8-3-6(11)12/h2-3H2,1H3,(H,7,9)(H,8,10)(H,11,12)

> <InChIKey>
ZCASHLUDUSAKNN-UHFFFAOYSA-N

> <SMILES>
O=C(CNC(=O)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H10N2O4

> <Major_Isotope_Mass>
174.0640568

> <ALogP>
-1.9031000000000007

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00549

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Aceturic Acid

> <Precursor_SMILES>
CC(=O)NCC(O)=O

> <Precursor_InChI>
InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)

> <Precursor_InChIKey>
OKJIRPAQVSHGFK-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
117.0425

$$$$
BTM00550
  CDK     09212211122D

 22 23  0  0  1  0  0  0  0  0999 V2000
    2.9051    5.2150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9050    4.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4366    2.6719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4365    1.5538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9048    1.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3732    3.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9047    0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9684    2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0800    0.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   -1.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200    1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -1.4800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7783    7.5607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3099    6.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3098    5.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8416    5.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3733    4.4038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 10 15  1  0  0  0  0 
 11 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  9 17  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H17N3O4/c1-9(19)18-13(15(22)17-8-14(20)21)6-10-7-16-12-5-3-2-4-11(10)12/h2-5,7,13,16H,6,8H2,1H3,(H,17,22)(H,18,19)(H,20,21)/t13-/m0/s1

> <InChIKey>
UWSLCCUSAZAREL-ZDUSSCGKSA-N

> <SMILES>
O=C([C@@H](NC(=O)C)CC=1C2=C(C=CC=C2)NC1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H17N3O4

> <Major_Isotope_Mass>
303.121906024

> <ALogP>
0.044300000000000006

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00550

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Acetyltryptophan

> <Precursor_SMILES>
CC(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O

> <Precursor_InChI>
InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1

> <Precursor_InChIKey>
DZTHIGRZJZPRDV-LBPRGKRZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
246.1004

$$$$
BTM00551
  CDK     09212211122D

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  2  0  0  0  0 
  7 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H21N3O7S/c14-8(13(22)23)2-3-10(18)16-9(7-24-5-1-4-17)12(21)15-6-11(19)20/h4,8-9H,1-3,5-7,14H2,(H,15,21)(H,16,18)(H,19,20)(H,22,23)

> <InChIKey>
RDNSBKKJIQKSJT-UHFFFAOYSA-N

> <SMILES>
O=CCCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H21N3O7S

> <Major_Isotope_Mass>
363.110021012

> <ALogP>
-2.8121

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00551

> <Reaction>
GSH-conjugation of alpha,beta-unsaturated carbonyl

> <Reaction_ID>
BTMR0229

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Acrolein

> <Precursor_SMILES>
C=CC=O

> <Precursor_InChI>
InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2

> <Precursor_InChIKey>
HGINCPLSRVDWNT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
56.02621

$$$$
BTM00552
  CDK     09212211122D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -1.3100   -1.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168    1.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9029   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    1.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996    3.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6007    4.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    4.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046    5.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204    3.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190    4.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985    1.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    1.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983   -0.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  6  3  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
  6 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H12O8/c1-2-3(10)16-9-6(13)4(11)5(12)7(17-9)8(14)15/h2,4-7,9,11-13H,1H2,(H,14,15)

> <InChIKey>
RCNKTPQKJSPNRB-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H12O8

> <Major_Isotope_Mass>
248.053217344

> <ALogP>
-1.4412000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00552

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Acrylic acid

> <Precursor_SMILES>
OC(=O)C=C

> <Precursor_InChI>
InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)

> <Precursor_InChIKey>
NIXOWILDQLNWCW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
72.02112

$$$$
BTM00553
  CDK     09212211122D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H7NO3/c1-2-4(7)6-3-5(8)9/h2H,1,3H2,(H,6,7)(H,8,9)

> <InChIKey>
LZCXCXDOGAEFQX-UHFFFAOYSA-N

> <SMILES>
O=C(C=C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H7NO3

> <Major_Isotope_Mass>
129.042593084

> <ALogP>
-0.4755999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00553

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Acrylic acid

> <Precursor_SMILES>
OC(=O)C=C

> <Precursor_InChI>
InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)

> <Precursor_InChIKey>
NIXOWILDQLNWCW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
72.02112

$$$$
BTM00554
  CDK     09212211122D

 31 34  0  0  1  0  0  0  0  0999 V2000
    3.6117    3.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.5995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6600    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -2.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    3.8365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1613    3.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616    5.0182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6636    4.5060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9076    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037    6.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6179    5.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1614    5.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7438    3.5726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1225    6.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652    5.7367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3940    6.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0206    8.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0178    9.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4999    8.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9221   10.0576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5371    7.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9945    7.8815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  1  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  3 11  1  0  0  0  0 
  8 12  1  0  0  0  0 
  2 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  1 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 17 18  1  0  0  0  0 
 15 19  1  6  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 19  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H21N5O10/c17-12-5-13(19-2-18-12)21(3-20-5)14-9(26)10(4(1-22)29-14)30-16-8(25)6(23)7(24)11(31-16)15(27)28/h2-4,6-11,14,16,22-26H,1H2,(H,27,28)(H2,17,18,19)/t4-,6?,7?,8?,9-,10-,11?,14-,16?/m1/s1

> <InChIKey>
HEWOPUGQFYHWOJ-OBZILHKKSA-N

> <SMILES>
O1[C@@H](N2C3=NC=NC(=C3N=C2)N)[C@H](O)[C@@H]([C@H]1CO)OC4OC(C(O)=O)C(C(C4O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H21N5O10

> <Major_Isotope_Mass>
443.128841872

> <ALogP>
-3.746999999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00554

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Adenosine

> <Precursor_SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1

> <Precursor_InChIKey>
OIRDTQYFTABQOQ-KQYNXXCUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
267.0967

$$$$
BTM00555
  CDK     09212211122D

 31 34  0  0  1  0  0  0  0  0999 V2000
    3.6117    3.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.5995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6600    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -2.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    3.8365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1613    3.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616    5.0182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6636    4.5060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9076    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037    6.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2545    8.0218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0075    7.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1059    5.6914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6620    7.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4142    7.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0477    7.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9496    9.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044    9.8292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2167   10.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229   11.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5639    9.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8130   10.1685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  1  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  3 11  1  0  0  0  0 
  8 12  1  0  0  0  0 
  2 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  1 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 17 18  1  0  0  0  0 
 15 19  1  6  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 18  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H21N5O10/c17-12-5-13(19-2-18-12)21(3-20-5)14-9(25)6(22)4(30-14)1-29-16-10(26)7(23)8(24)11(31-16)15(27)28/h2-4,6-11,14,16,22-26H,1H2,(H,27,28)(H2,17,18,19)/t4-,6-,7?,8?,9-,10?,11?,14-,16?/m1/s1

> <InChIKey>
MJBQYOOLMKFRGL-SCWLXKASSA-N

> <SMILES>
O1[C@@H](N2C3=NC=NC(=C3N=C2)N)[C@H](O)[C@@H]([C@H]1COC4OC(C(O)=O)C(C(C4O)O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H21N5O10

> <Major_Isotope_Mass>
443.128841872

> <ALogP>
-3.746999999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00555

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Adenosine

> <Precursor_SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1

> <Precursor_InChIKey>
OIRDTQYFTABQOQ-KQYNXXCUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
267.0967

$$$$
BTM00556
  CDK     09212211122D

 31 34  0  0  1  0  0  0  0  0999 V2000
    3.6117    3.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.5995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6600    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -2.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    3.8365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1613    3.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616    5.0182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6636    4.5060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9076    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037    6.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660   10.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0336    9.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5325    9.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7657    7.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659    6.5033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8658    5.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3547    5.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1545    4.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0637    6.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5624    6.6802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2546    7.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9508    9.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  1  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  3 11  1  0  0  0  0 
  8 12  1  0  0  0  0 
  2 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  1 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 17 18  1  0  0  0  0 
 15 19  1  6  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 14  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H21N5O10/c17-12-5-13(19-2-18-12)21(3-20-5)14-10(6(23)4(1-22)29-14)30-16-9(26)7(24)8(25)11(31-16)15(27)28/h2-4,6-11,14,16,22-26H,1H2,(H,27,28)(H2,17,18,19)/t4-,6-,7?,8?,9?,10-,11?,14-,16?/m1/s1

> <InChIKey>
RVUMKKQSJDMDBM-HACPNWLVSA-N

> <SMILES>
O1[C@@H](N2C3=NC=NC(=C3N=C2)N)[C@H](OC4OC(C(O)=O)C(C(C4O)O)O)[C@@H]([C@H]1CO)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H21N5O10

> <Major_Isotope_Mass>
443.128841872

> <ALogP>
-3.746999999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00556

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Adenosine

> <Precursor_SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1

> <Precursor_InChIKey>
OIRDTQYFTABQOQ-KQYNXXCUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
267.0967

$$$$
BTM00557
  CDK     09212211122D

 31 34  0  0  1  0  0  0  0  0999 V2000
    3.6117    3.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.5995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6600    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -2.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    3.8365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1613    3.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616    5.0182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6636    4.5060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9076    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037    6.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5418   -3.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979   -5.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9243   -5.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1947   -5.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5207   -5.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1386   -3.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4090   -2.7172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8122   -2.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7569   -1.3136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9796   -7.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3054   -8.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091   -8.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  1  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  3 11  1  0  0  0  0 
  8 12  1  0  0  0  0 
  2 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  1 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 17 18  1  0  0  0  0 
 15 19  1  6  0  0  0 
 12 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H21N5O10/c22-1-4-6(23)10(27)15(30-4)21-3-19-5-12(17-2-18-13(5)21)20-14-9(26)7(24)8(25)11(31-14)16(28)29/h2-4,6-11,14-15,22-27H,1H2,(H,28,29)(H,17,18,20)/t4-,6-,7?,8?,9?,10-,11?,14?,15-/m1/s1

> <InChIKey>
DATTXFDILXDLRG-PBIXJLFYSA-N

> <SMILES>
O1[C@@H](N2C3=NC=NC(=C3N=C2)NC4OC(C(O)C(O)C4O)C(O)=O)[C@H](O)[C@@H]([C@H]1CO)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H21N5O10

> <Major_Isotope_Mass>
443.128841872

> <ALogP>
-3.6001999999999987

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00557

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Adenosine

> <Precursor_SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1

> <Precursor_InChIKey>
OIRDTQYFTABQOQ-KQYNXXCUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
267.0967

$$$$
BTM00558
  CDK     09212211122D

 23 25  0  0  1  0  0  0  0  0999 V2000
    3.6117    3.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.5995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6600    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -2.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    3.8365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1613    3.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616    5.0182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6636    4.5060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9076    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037    6.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9438    9.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0477    7.6788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6571    6.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5033    8.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  1  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  3 11  1  0  0  0  0 
  8 12  1  0  0  0  0 
  2 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  1 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 17 18  1  0  0  0  0 
 15 19  1  6  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  2  0  0  0  0 
 21 18  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H13N5O7S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H,18,19,20)/t4-,6-,7-,10-/m1/s1

> <InChIKey>
WMPDNIYDPOEJTM-KQYNXXCUSA-N

> <SMILES>
O1[C@@H](N2C3=NC=NC(=C3N=C2)N)[C@H](O)[C@@H]([C@H]1COS(O)(=O)=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H13N5O7S

> <Major_Isotope_Mass>
347.053568756

> <ALogP>
-2.1511

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00558

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Adenosine

> <Precursor_SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1

> <Precursor_InChIKey>
OIRDTQYFTABQOQ-KQYNXXCUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
267.0967

$$$$
BTM00559
  CDK     09212211122D

 23 25  0  0  1  0  0  0  0  0999 V2000
    3.6117    3.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.5995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6600    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -2.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    3.8365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1613    3.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616    5.0182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6636    4.5060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9076    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037    6.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4796    8.9808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8920    7.5386    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728    6.3245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2406    8.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  1  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  3 11  1  0  0  0  0 
  8 12  1  0  0  0  0 
  2 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  1 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 17 18  1  0  0  0  0 
 15 19  1  6  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  2  0  0  0  0 
 21 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H13N5O7S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H,18,19,20)/t4-,6-,7-,10-/m1/s1

> <InChIKey>
IHIJZFTZWJYOSV-KQYNXXCUSA-N

> <SMILES>
O1[C@@H](N2C3=NC=NC(=C3N=C2)N)[C@H](O)[C@@H]([C@H]1CO)OS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H13N5O7S

> <Major_Isotope_Mass>
347.053568756

> <ALogP>
-2.1511

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00559

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Adenosine

> <Precursor_SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1

> <Precursor_InChIKey>
OIRDTQYFTABQOQ-KQYNXXCUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
267.0967

$$$$
BTM00560
  CDK     09212211122D

 23 25  0  0  1  0  0  0  0  0999 V2000
    3.6117    3.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.5995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6600    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -2.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    3.8365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1613    3.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616    5.0182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6636    4.5060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9076    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037    6.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648    5.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8658    5.2129    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5608    5.6766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747    6.6983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  1  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  3 11  1  0  0  0  0 
  8 12  1  0  0  0  0 
  2 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  1 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 17 18  1  0  0  0  0 
 15 19  1  6  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  2  0  0  0  0 
 21 14  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H13N5O7S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(22-23(18,19)20)6(17)4(1-16)21-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H,18,19,20)/t4-,6-,7-,10-/m1/s1

> <InChIKey>
OQILNDDXIVXBRJ-KQYNXXCUSA-N

> <SMILES>
O1[C@@H](N2C3=NC=NC(=C3N=C2)N)[C@H](OS(O)(=O)=O)[C@@H]([C@H]1CO)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H13N5O7S

> <Major_Isotope_Mass>
347.053568756

> <ALogP>
-2.1511

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00560

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Adenosine

> <Precursor_SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1

> <Precursor_InChIKey>
OIRDTQYFTABQOQ-KQYNXXCUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
267.0967

$$$$
BTM00561
  CDK     09212211122D

 39 42  0  0  1  0  0  0  0  0999 V2000
   -6.7747    0.8586    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9788   -0.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9574    1.7811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3478    1.2181    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6608    2.6851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5554   -0.2675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8468    1.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3844    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2016    0.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8113    1.0620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5424    0.2693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3973    1.2323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0583    0.8700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2172    1.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025    3.3598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5872    4.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8699    3.1969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7905    1.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    1.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902   -0.4274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5948   -0.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646    0.9635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9560    2.6164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4523    2.5109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4177    3.6589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    3.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8886   -0.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3011    7.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5919    6.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3820    5.3649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0926    6.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3828    5.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8658    5.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0807    6.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4186    6.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8022    7.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162    9.0983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3076    7.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0202    9.1797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  1  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10  9  1  6  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 14 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 13 21  1  0  0  0  0 
 18 22  1  0  0  0  0 
 12 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 10 24  1  0  0  0  0 
 24 25  1  1  0  0  0 
 23 26  1  1  0  0  0 
  1 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 26  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  1  0  0  0  0 
 31 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H23N5O16P2/c17-12-5-13(19-2-18-12)21(3-20-5)14-10(35-16-9(25)7(23)8(24)11(36-16)15(26)27)6(22)4(34-14)1-33-39(31,32)37-38(28,29)30/h2-4,6-11,14,16,22-25H,1H2,(H,26,27)(H,31,32)(H2,17,18,19)(H2,28,29,30)/t4-,6-,7?,8?,9?,10-,11?,14-,16?/m1/s1

> <InChIKey>
OWNGMLHLSSMNCH-HACPNWLVSA-N

> <SMILES>
P(=O)(OP(=O)(O)O)(OC[C@H]1O[C@@H](N2C3=NC=NC(=C3N=C2)N)[C@@H]([C@@H]1O)OC4OC(C(O)=O)C(C(C4O)O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H23N5O16P2

> <Major_Isotope_Mass>
603.061502916

> <ALogP>
-3.9625999999999997

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00561

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Adenosine 5â€²-(trihydrogen diphosphate)

> <Precursor_SMILES>
[H][C@]1(COP(O)(=O)OP(O)(O)=O)O[C@]([H])([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12

> <Precursor_InChI>
InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

> <Precursor_InChIKey>
XTWYTFMLZFPYCI-KQYNXXCUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
427.0294

$$$$
BTM00562
  CDK     09212211122D

 39 42  0  0  1  0  0  0  0  0999 V2000
    4.9797    3.4090    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.1627    4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1836    2.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866    0.8126    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.4595    0.3504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3856    0.7588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0939   -0.6730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2768    4.7341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0729    6.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3700    7.3305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0281    8.6741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9526    9.7142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1634   11.1993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0460   12.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589   12.1810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7768   13.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571   14.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994   14.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7662   13.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2450   13.3538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4877   11.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5559   16.1695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6332    9.0162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8920    7.5386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8492    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2861    9.6759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0935    2.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3441   10.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8902   10.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435   11.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830    8.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284    8.2826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3940    6.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6455    5.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2390    4.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214    6.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1715    5.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225    7.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9755    7.9577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  1  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10  9  1  6  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 14 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 13 21  1  0  0  0  0 
 18 22  1  0  0  0  0 
 12 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 10 24  1  0  0  0  0 
 24 25  1  1  0  0  0 
 23 26  1  1  0  0  0 
  1 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 25  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  1  0  0  0  0 
 31 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H23N5O16P2/c17-12-5-13(19-2-18-12)21(3-20-5)14-9(25)10(4(34-14)1-33-39(31,32)37-38(28,29)30)35-16-8(24)6(22)7(23)11(36-16)15(26)27/h2-4,6-11,14,16,22-25H,1H2,(H,26,27)(H,31,32)(H2,17,18,19)(H2,28,29,30)/t4-,6?,7?,8?,9-,10-,11?,14-,16?/m1/s1

> <InChIKey>
VHSSQHLKTYCOKQ-OBZILHKKSA-N

> <SMILES>
P(=O)(OP(=O)(O)O)(OC[C@H]1O[C@@H](N2C3=NC=NC(=C3N=C2)N)[C@@H]([C@@H]1OC4OC(C(O)=O)C(C(C4O)O)O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H23N5O16P2

> <Major_Isotope_Mass>
603.061502916

> <ALogP>
-3.9625999999999997

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00562

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Adenosine 5â€²-(trihydrogen diphosphate)

> <Precursor_SMILES>
[H][C@]1(COP(O)(=O)OP(O)(O)=O)O[C@]([H])([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12

> <Precursor_InChI>
InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

> <Precursor_InChIKey>
XTWYTFMLZFPYCI-KQYNXXCUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
427.0294

$$$$
BTM00563
  CDK     09212211122D

 39 42  0  0  1  0  0  0  0  0999 V2000
    6.0477    7.6788    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.6571    6.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9438    9.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5959    9.8334    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1817    8.3917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920   11.3298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    9.9909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037    6.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    4.5060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6117    3.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.5995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6600    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -2.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    3.8365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2616    5.0182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8492    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    3.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5033    8.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5418   -3.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979   -5.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9243   -5.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1947   -5.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5207   -5.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1386   -3.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4090   -2.7172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8122   -2.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7569   -1.3136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9796   -7.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3054   -8.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091   -8.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  1  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10  9  1  1  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  1  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 14 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 13 21  1  0  0  0  0 
 18 22  1  0  0  0  0 
 12 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 10 24  1  0  0  0  0 
 24 25  1  6  0  0  0 
 23 26  1  6  0  0  0 
  1 27  1  0  0  0  0 
 22 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 30 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H23N5O16P2/c22-6-4(1-34-39(32,33)37-38(29,30)31)35-15(10(6)26)21-3-19-5-12(17-2-18-13(5)21)20-14-9(25)7(23)8(24)11(36-14)16(27)28/h2-4,6-11,14-15,22-26H,1H2,(H,27,28)(H,32,33)(H,17,18,20)(H2,29,30,31)/t4-,6-,7?,8?,9?,10-,11?,14?,15-/m1/s1

> <InChIKey>
FPJCOGCQWSZRFO-PBIXJLFYSA-N

> <SMILES>
P(=O)(OP(=O)(O)O)(OC[C@H]1O[C@@H](N2C3=NC=NC(=C3N=C2)NC4OC(C(O)C(O)C4O)C(O)=O)[C@@H]([C@@H]1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H23N5O16P2

> <Major_Isotope_Mass>
603.061502916

> <ALogP>
-3.8157999999999994

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00563

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Adenosine 5â€²-(trihydrogen diphosphate)

> <Precursor_SMILES>
[H][C@]1(COP(O)(=O)OP(O)(O)=O)O[C@]([H])([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12

> <Precursor_InChI>
InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

> <Precursor_InChIKey>
XTWYTFMLZFPYCI-KQYNXXCUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
427.0294

$$$$
BTM00564
  CDK     09212211122D

 31 33  0  0  1  0  0  0  0  0999 V2000
    6.0477    7.6788    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.6571    6.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9438    9.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5959    9.8334    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1817    8.3917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920   11.3298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    9.9909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037    6.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    4.5060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6117    3.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.5995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6600    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364   -0.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0054   -0.3087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5204   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738   -2.8449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483   -2.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527   -1.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1565   -0.6945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2246    0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273   -3.7984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    3.8365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2616    5.0182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8492    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    3.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5033    8.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648    5.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8658    5.2129    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747    6.6983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5608    5.6766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  1  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10  9  1  1  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  1  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 14 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 13 21  1  0  0  0  0 
 18 22  1  0  0  0  0 
 12 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 10 24  1  0  0  0  0 
 24 25  1  6  0  0  0 
 23 26  1  6  0  0  0 
  1 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  2  0  0  0  0 
 29 26  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(27-31(22,23)24)6(16)4(26-10)1-25-30(20,21)28-29(17,18)19/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6-,7-,10-/m1/s1

> <InChIKey>
PULKMPVCZZJQCE-KQYNXXCUSA-N

> <SMILES>
P(=O)(OP(=O)(O)O)(OC[C@H]1O[C@@H](N2C3=NC=NC(=C3N=C2)N)[C@@H]([C@@H]1O)OS(O)(=O)=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H15N5O13P2S

> <Major_Isotope_Mass>
506.9862298

> <ALogP>
-2.3667000000000002

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00564

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Adenosine 5â€²-(trihydrogen diphosphate)

> <Precursor_SMILES>
[H][C@]1(COP(O)(=O)OP(O)(O)=O)O[C@]([H])([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12

> <Precursor_InChI>
InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

> <Precursor_InChIKey>
XTWYTFMLZFPYCI-KQYNXXCUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
427.0294

$$$$
BTM00565
  CDK     09212211122D

 31 33  0  0  1  0  0  0  0  0999 V2000
    6.0477    7.6788    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.6571    6.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9438    9.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5959    9.8334    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1817    8.3917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920   11.3298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    9.9909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037    6.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    4.5060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6117    3.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.5995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6600    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -2.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    3.8365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2616    5.0182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8492    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    3.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5033    8.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184    8.2665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3940    6.8244    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979    6.6687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883    5.3281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  1  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10  9  1  1  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  1  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 14 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 13 21  1  0  0  0  0 
 18 22  1  0  0  0  0 
 12 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 10 24  1  0  0  0  0 
 24 25  1  6  0  0  0 
 23 26  1  6  0  0  0 
  1 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  2  0  0  0  0 
 29 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-31(22,23)24)4(26-10)1-25-30(20,21)28-29(17,18)19/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6-,7-,10-/m1/s1

> <InChIKey>
LDHGLLGVSMGYOX-KQYNXXCUSA-N

> <SMILES>
P(=O)(OP(=O)(O)O)(OC[C@H]1O[C@@H](N2C3=NC=NC(=C3N=C2)N)[C@@H]([C@@H]1OS(O)(=O)=O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H15N5O13P2S

> <Major_Isotope_Mass>
506.98622979999993

> <ALogP>
-2.3667000000000002

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00565

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Adenosine 5â€²-(trihydrogen diphosphate)

> <Precursor_SMILES>
[H][C@]1(COP(O)(=O)OP(O)(O)=O)O[C@]([H])([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12

> <Precursor_InChI>
InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

> <Precursor_InChIKey>
XTWYTFMLZFPYCI-KQYNXXCUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
427.0294

$$$$
BTM00566
  CDK     09212211122D

 35 38  0  0  1  0  0  0  0  0999 V2000
    6.0477    7.6788    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.6571    6.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037    6.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    4.5060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6117    3.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.5995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6600    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -2.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    3.8365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2616    5.0182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8492    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    3.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9438    9.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5033    8.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660   10.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0336    9.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5325    9.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7657    7.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659    6.5033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8658    5.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3547    5.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1545    4.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0637    6.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5624    6.6802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2546    7.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9508    9.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5  4  1  1  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  9 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  8 16  1  0  0  0  0 
 13 17  1  0  0  0  0 
  7 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
  5 19  1  0  0  0  0 
 19 20  1  6  0  0  0 
 18 21  1  6  0  0  0 
  1 22  1  0  0  0  0 
  1 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 21  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H22N5O13P/c17-12-5-13(19-2-18-12)21(3-20-5)14-10(6(22)4(32-14)1-31-35(28,29)30)33-16-9(25)7(23)8(24)11(34-16)15(26)27/h2-4,6-11,14,16,22-25H,1H2,(H,26,27)(H2,17,18,19)(H2,28,29,30)/t4-,6-,7?,8?,9?,10-,11?,14-,16?/m1/s1

> <InChIKey>
AOGUGLXOWYNILR-HACPNWLVSA-N

> <SMILES>
P(=O)(OC[C@H]1O[C@@H](N2C3=NC=NC(=C3N=C2)N)[C@@H]([C@@H]1O)OC4OC(C(O)=O)C(C(C4O)O)O)(O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H22N5O13P

> <Major_Isotope_Mass>
523.095172394

> <ALogP>
-3.6827999999999994

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00566

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Adenosine 5'-phosphate

> <Precursor_SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

> <Precursor_InChIKey>
UDMBCSSLTHHNCD-KQYNXXCUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
347.0630

$$$$
BTM00567
  CDK     09212211122D

 35 38  0  0  1  0  0  0  0  0999 V2000
    6.0477    7.6788    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.6571    6.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037    6.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    4.5060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6117    3.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.5995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6600    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -2.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    3.8365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2616    5.0182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8492    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    3.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9438    9.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5033    8.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6179    5.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1614    5.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7438    3.5726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1225    6.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652    5.7367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3940    6.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0206    8.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0178    9.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4999    8.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9221   10.0576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5371    7.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9945    7.8815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5  4  1  1  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  9 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  8 16  1  0  0  0  0 
 13 17  1  0  0  0  0 
  7 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
  5 19  1  0  0  0  0 
 19 20  1  6  0  0  0 
 18 21  1  6  0  0  0 
  1 22  1  0  0  0  0 
  1 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 20  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H22N5O13P/c17-12-5-13(19-2-18-12)21(3-20-5)14-9(25)10(4(32-14)1-31-35(28,29)30)33-16-8(24)6(22)7(23)11(34-16)15(26)27/h2-4,6-11,14,16,22-25H,1H2,(H,26,27)(H2,17,18,19)(H2,28,29,30)/t4-,6?,7?,8?,9-,10-,11?,14-,16?/m1/s1

> <InChIKey>
CJNGYWVDPXMVBB-OBZILHKKSA-N

> <SMILES>
P(=O)(OC[C@H]1O[C@@H](N2C3=NC=NC(=C3N=C2)N)[C@@H]([C@@H]1OC4OC(C(O)=O)C(C(C4O)O)O)O)(O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H22N5O13P

> <Major_Isotope_Mass>
523.095172394

> <ALogP>
-3.6827999999999994

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00567

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Adenosine 5'-phosphate

> <Precursor_SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

> <Precursor_InChIKey>
UDMBCSSLTHHNCD-KQYNXXCUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
347.0630

$$$$
BTM00568
  CDK     09212211122D

 35 38  0  0  1  0  0  0  0  0999 V2000
    6.0477    7.6788    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.6571    6.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037    6.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    4.5060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6117    3.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.5995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6600    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -2.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    3.8365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2616    5.0182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8492    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    3.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9438    9.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5033    8.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5418   -3.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979   -5.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9243   -5.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1947   -5.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5207   -5.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1386   -3.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4090   -2.7172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8122   -2.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7569   -1.3136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9796   -7.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3054   -8.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091   -8.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5  4  1  1  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  9 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  8 16  1  0  0  0  0 
 13 17  1  0  0  0  0 
  7 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
  5 19  1  0  0  0  0 
 19 20  1  6  0  0  0 
 18 21  1  6  0  0  0 
  1 22  1  0  0  0  0 
  1 23  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 26 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H22N5O13P/c22-6-4(1-32-35(29,30)31)33-15(10(6)26)21-3-19-5-12(17-2-18-13(5)21)20-14-9(25)7(23)8(24)11(34-14)16(27)28/h2-4,6-11,14-15,22-26H,1H2,(H,27,28)(H,17,18,20)(H2,29,30,31)/t4-,6-,7?,8?,9?,10-,11?,14?,15-/m1/s1

> <InChIKey>
HODXPXAPSKWATI-PBIXJLFYSA-N

> <SMILES>
P(=O)(OC[C@H]1O[C@@H](N2C3=NC=NC(=C3N=C2)NC4OC(C(O)C(O)C4O)C(O)=O)[C@@H]([C@@H]1O)O)(O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H22N5O13P

> <Major_Isotope_Mass>
523.095172394

> <ALogP>
-3.535999999999999

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00568

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Adenosine 5'-phosphate

> <Precursor_SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

> <Precursor_InChIKey>
UDMBCSSLTHHNCD-KQYNXXCUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
347.0630

$$$$
BTM00569
  CDK     09212211122D

 27 29  0  0  1  0  0  0  0  0999 V2000
    6.0477    7.6788    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.6571    6.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037    6.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    4.5060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6117    3.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.5995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6600    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -2.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    3.8365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2616    5.0182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8492    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    3.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9438    9.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5033    8.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648    5.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8658    5.2129    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5608    5.6766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747    6.6983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5  4  1  1  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  9 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  8 16  1  0  0  0  0 
 13 17  1  0  0  0  0 
  7 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
  5 19  1  0  0  0  0 
 19 20  1  6  0  0  0 
 18 21  1  6  0  0  0 
  1 22  1  0  0  0  0 
  1 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  2  0  0  0  0 
 25 21  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H14N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(25-27(20,21)22)6(16)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H,20,21,22)/t4-,6-,7-,10-/m1/s1

> <InChIKey>
HXWYURQCAZSJCW-KQYNXXCUSA-N

> <SMILES>
P(=O)(OC[C@H]1O[C@@H](N2C3=NC=NC(=C3N=C2)N)[C@@H]([C@@H]1O)OS(O)(=O)=O)(O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H14N5O10PS

> <Major_Isotope_Mass>
427.019899278

> <ALogP>
-2.0869

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00569

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Adenosine 5'-phosphate

> <Precursor_SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

> <Precursor_InChIKey>
UDMBCSSLTHHNCD-KQYNXXCUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
347.0630

$$$$
BTM00570
  CDK     09212211122D

 27 29  0  0  1  0  0  0  0  0999 V2000
    6.0477    7.6788    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.6571    6.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037    6.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    4.5060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6117    3.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.5995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6600    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -2.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    3.8365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2616    5.0182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8492    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    3.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9438    9.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5033    8.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4796    8.9808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8920    7.5386    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728    6.3245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2406    8.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5  4  1  1  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  9 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  8 16  1  0  0  0  0 
 13 17  1  0  0  0  0 
  7 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
  5 19  1  0  0  0  0 
 19 20  1  6  0  0  0 
 18 21  1  6  0  0  0 
  1 22  1  0  0  0  0 
  1 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  2  0  0  0  0 
 25 20  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H14N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H,20,21,22)/t4-,6-,7-,10-/m1/s1

> <InChIKey>
WYMSLXWGGXFPLQ-KQYNXXCUSA-N

> <SMILES>
P(=O)(OC[C@H]1O[C@@H](N2C3=NC=NC(=C3N=C2)N)[C@@H]([C@@H]1OS(O)(=O)=O)O)(O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H14N5O10PS

> <Major_Isotope_Mass>
427.01989927799997

> <ALogP>
-2.0869

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00570

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Adenosine 5'-phosphate

> <Precursor_SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

> <Precursor_InChIKey>
UDMBCSSLTHHNCD-KQYNXXCUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
347.0630

$$$$
BTM00571
  CDK     09212211122D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.3000   -1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1978    2.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4968    3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7968    2.2506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0968    3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0968    4.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3957    5.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3954    6.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6948    4.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7968    5.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4968    4.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641    2.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3359    2.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9937    5.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9987    6.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2955    7.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5886    6.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8829    7.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6022    5.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9064    4.5378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2868    4.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2931    3.0109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2899    9.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5861    9.7798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9880    9.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  3  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 11 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  8 16  1  0  0  0  0 
  5 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  2 18  1  0  0  0  0 
  3 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 19 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  1 23  1  0  0  0  0 
 14 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 26 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C25H25NO8S/c1-25(2)9-10-35-17-8-4-13(11-16(17)25)3-6-15-7-5-14(12-26-15)23(32)34-24-20(29)18(27)19(28)21(33-24)22(30)31/h4-5,7-8,11-12,18-21,24,27-29H,9-10H2,1-2H3,(H,30,31)

> <InChIKey>
KNDDLLKUHAOUKE-UHFFFAOYSA-N

> <SMILES>
S1C2=C(C=C(C#CC3=NC=C(C(=O)OC4OC(C(O)C(O)C4O)C(O)=O)C=C3)C=C2)C(C)(C)CC1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C25H25NO8S

> <Major_Isotope_Mass>
499.13008776000004

> <ALogP>
2.6659000000000024

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00571

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Agn 190299

> <Precursor_SMILES>
CC1(C)CCSC2=C1C=C(C=C2)C#CC1=NC=C(C=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C19H17NO2S/c1-19(2)9-10-23-17-8-4-13(11-16(17)19)3-6-15-7-5-14(12-20-15)18(21)22/h4-5,7-8,11-12H,9-10H2,1-2H3,(H,21,22)

> <Precursor_InChIKey>
IQIBKLWBVJPOQO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
323.0979

$$$$
BTM00572
  CDK     09212211122D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.3000   -1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1978    2.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4968    3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4968    4.5015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7960    5.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0953    4.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3942    5.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3940    6.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6934    4.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0953    3.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7960    2.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641    2.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3359    2.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1975    5.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1968    6.7519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    7.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5982    6.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989    7.5019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    5.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    4.5012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8986    4.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8986    3.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    9.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962    9.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    9.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  3  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 11 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  8 16  1  0  0  0  0 
  5 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  2 18  1  0  0  0  0 
  3 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 19 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  1 23  1  0  0  0  0 
  9 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 26 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  2  0  0  0  0 
M  CHG  1   9   1
M  END
> <InChI>
InChI=1S/C25H25NO8S/c1-25(2)9-10-35-17-8-4-13(11-16(17)25)3-6-15-7-5-14(23(30)31)12-26(15)22-20(29)18(27)19(28)21(34-22)24(32)33/h4-5,7-8,11-12,18-22,27-29H,9-10H2,1-2H3,(H-,30,31,32,33)/p+1

> <InChIKey>
NFLFVUWMIHKDAY-UHFFFAOYSA-O

> <SMILES>
S1C2=C(C=C(C#CC3=[N+](C=C(C(=O)O)C=C3)C4OC(C(O)C(O)C4O)C(O)=O)C=C2)C(C)(C)CC1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C25H26NO8S

> <Major_Isotope_Mass>
500.137912792

> <ALogP>
0.6806000000000034

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00572

> <Reaction>
N-Glucuronidation of 3-substituted pyridine

> <Reaction_ID>
BTMR0173

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Agn 190299

> <Precursor_SMILES>
CC1(C)CCSC2=C1C=C(C=C2)C#CC1=NC=C(C=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C19H17NO2S/c1-19(2)9-10-23-17-8-4-13(11-16(17)19)3-6-15-7-5-14(12-20-15)18(21)22/h4-5,7-8,11-12H,9-10H2,1-2H3,(H,21,22)

> <Precursor_InChIKey>
IQIBKLWBVJPOQO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
323.0979

$$$$
BTM00573
  CDK     09212211122D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.3000   -1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1978    2.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4968    3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7968    2.2506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0968    3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0968    4.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3957    5.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3954    6.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7968    5.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4968    4.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641    2.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3359    2.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5918    5.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2929    4.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2931    3.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9937    5.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6948    4.5010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  3  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  8 15  1  0  0  0  0 
  5 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
  2 17  1  0  0  0  0 
  3 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 18 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  1 22  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H20N2O3S/c1-21(2)9-10-27-18-8-4-14(11-17(18)21)3-6-16-7-5-15(12-22-16)20(26)23-13-19(24)25/h4-5,7-8,11-12H,9-10,13H2,1-2H3,(H,23,26)(H,24,25)

> <InChIKey>
ICZUOIWLYBVQHO-UHFFFAOYSA-N

> <SMILES>
S1C2=C(C=C(C#CC3=NC=C(C(=O)NCC(O)=O)C=C3)C=C2)C(C)(C)CC1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H20N2O3S

> <Major_Isotope_Mass>
380.1194635

> <ALogP>
3.6315

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00573

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Agn 190299

> <Precursor_SMILES>
CC1(C)CCSC2=C1C=C(C=C2)C#CC1=NC=C(C=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C19H17NO2S/c1-19(2)9-10-23-17-8-4-13(11-16(17)19)3-6-15-7-5-14(12-20-15)18(21)22/h4-5,7-8,11-12H,9-10H2,1-2H3,(H,21,22)

> <Precursor_InChIKey>
IQIBKLWBVJPOQO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
323.0979

$$$$
BTM00574
  CDK     09212211122D

 23 24  0  0  1  0  0  0  0  0999 V2000
   -9.1767    2.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1689    3.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4719    4.9458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1728    5.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0138    7.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0594    4.6874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6673    3.3203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5918    4.9974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5895    3.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0548    2.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1219    4.1915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463   -0.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    0.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5846    1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0521    1.3390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1196    3.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489    3.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    2.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8873    0.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896   -0.2725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198    2.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8225    1.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2846    4.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  1  1  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 11  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 18 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H14N4O9/c15-1-2(16)4(8(19)20)23-7(3(1)17)14-10(22)12-5-6(18)13-9(21)11-5/h1-5,7,15-17H,(H,19,20)(H2,12,14,22)(H2,11,13,18,21)/t1?,2?,3?,4?,5-,7?/m1/s1

> <InChIKey>
HJLWWZRCQVXLGM-ZTVYFPFCSA-N

> <SMILES>
O=C1NC(=O)[C@H](N1)NC(=O)NC2C(C(O)C(C(O2)C(O)=O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H14N4O9

> <Major_Isotope_Mass>
334.076078028

> <ALogP>
-3.1921999999999997

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00574

> <Reaction>
N-Glucuronidation of amide

> <Reaction_ID>
BTMR0172

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Allantoin

> <Precursor_SMILES>
NC(=O)NC1NC(=O)NC1=O

> <Precursor_InChI>
InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m0/s1

> <Precursor_InChIKey>
POJWUDADGALRAB-SFOWXEAESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
158.0439

$$$$
BTM00575
  CDK     09212211122D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -0.0084    1.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    3.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    3.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    5.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    6.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    6.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    7.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    5.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    6.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    4.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    1.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9  3  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H16O9/c1-2-3-4(12)10(18)20-11-7(15)5(13)6(14)8(19-11)9(16)17/h5-8,11,13-15H,2-3H2,1H3,(H,16,17)

> <InChIKey>
LXBGYTIUOJTPIV-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C(=O)CCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H16O9

> <Major_Isotope_Mass>
292.079432092

> <ALogP>
-2.5077000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00575

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Alpha-Ketovaleric acid

> <Precursor_SMILES>
CCCC(=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)

> <Precursor_InChIKey>
KDVFRMMRZOCFLS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
116.0473

$$$$
BTM00576
  CDK     09212211122D

 12 11  0  0  0  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H11NO4/c1-2-3-5(9)7(12)8-4-6(10)11/h2-4H2,1H3,(H,8,12)(H,10,11)

> <InChIKey>
UDVJFXSWJDBKHP-UHFFFAOYSA-N

> <SMILES>
O=C(C(=O)CCC)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H11NO4

> <Major_Isotope_Mass>
173.06880783199998

> <ALogP>
-1.5420999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00576

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Alpha-Ketovaleric acid

> <Precursor_SMILES>
CCCC(=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)

> <Precursor_InChIKey>
KDVFRMMRZOCFLS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
116.0473

$$$$
BTM00577
  CDK     09212211122D

 26 27  0  0  0  0  0  0  0  0999 V2000
   -1.9496   -2.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9498   -4.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2490   -4.8767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5479   -4.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8471   -4.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8473   -6.3763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1460   -4.1261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6509   -4.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6509   -6.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6491   -7.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491   -6.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2480   -7.1273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491   -4.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6491   -4.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5471   -6.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5476   -4.8767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8471   -4.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1462   -4.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4453   -4.1261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1457   -6.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4447   -7.1267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8462   -7.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8464   -8.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8469   -2.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1458   -1.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5477   -1.8761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H18N2O9/c18-8(19)5-16-13(23)6-1-3-7(4-2-6)17-14-11(22)9(20)10(21)12(26-14)15(24)25/h1-4,9-12,14,17,20-22H,5H2,(H,16,23)(H,18,19)(H,24,25)

> <InChIKey>
LXKANCXGXMZUGP-UHFFFAOYSA-N

> <SMILES>
O=C(NCC(=O)O)C1=CC=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H18N2O9

> <Major_Isotope_Mass>
370.101230156

> <ALogP>
-1.5100000000000007

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00577

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
BTM00329

> <Precursor_SMILES>
O=C(C1=CC=C(N)C=C1)NCC(O)=O

> <Precursor_InChI>
InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13)

> <Precursor_InChIKey>
HSMNQINEKMPTIC-UHFFFAOYSA-N

> <Precursor_ALogP>
-0.01210000000000011

> <Precursor_Major_Isotope_Mass>
194.06914217999997

$$$$
BTM00578
  CDK     09212211122D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.5987    3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4964   -0.7492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7951    1.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    0.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H12N2O4/c1-7(14)13-9-4-2-8(3-5-9)11(17)12-6-10(15)16/h2-5H,6H2,1H3,(H,12,17)(H,13,14)(H,15,16)

> <InChIKey>
VLSCGEIQKZBMEA-UHFFFAOYSA-N

> <SMILES>
O=C(NCC(=O)O)C1=CC=C(NC(=O)C)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H12N2O4

> <Major_Isotope_Mass>
236.079706864

> <ALogP>
-0.0415000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00578

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
BTM00329

> <Precursor_SMILES>
O=C(C1=CC=C(N)C=C1)NCC(O)=O

> <Precursor_InChI>
InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13)

> <Precursor_InChIKey>
HSMNQINEKMPTIC-UHFFFAOYSA-N

> <Precursor_ALogP>
-0.01210000000000011

> <Precursor_Major_Isotope_Mass>
194.06914217999997

$$$$
BTM00578
  CDK     09212211122D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.5987    3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4964   -0.7492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7951    1.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    0.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H12N2O4/c1-7(14)13-9-4-2-8(3-5-9)11(17)12-6-10(15)16/h2-5H,6H2,1H3,(H,12,17)(H,13,14)(H,15,16)

> <InChIKey>
VLSCGEIQKZBMEA-UHFFFAOYSA-N

> <SMILES>
O=C(NCC(=O)O)C1=CC=C(NC(=O)C)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H12N2O4

> <Major_Isotope_Mass>
236.079706864

> <ALogP>
-0.0415000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00578

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
BTM00329

> <Precursor_SMILES>
O=C(C1=CC=C(N)C=C1)NCC(O)=O

> <Precursor_InChI>
InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13)

> <Precursor_InChIKey>
HSMNQINEKMPTIC-UHFFFAOYSA-N

> <Precursor_ALogP>
-0.01210000000000011

> <Precursor_Major_Isotope_Mass>
194.06914217999997

$$$$
BTM00579
  CDK     09212211122D

 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.5987    3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4964   -0.7492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6923    0.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3931    1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3929    3.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0942    0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7951    1.5010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  7 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  5  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H13N3O4/c12-8-3-1-7(2-4-8)11(18)14-5-9(15)13-6-10(16)17/h1-4H,5-6,12H2,(H,13,15)(H,14,18)(H,16,17)

> <InChIKey>
WEYKOOMPDHDVGK-UHFFFAOYSA-N

> <SMILES>
O=C(NCC(=O)NCC(O)=O)C1=CC=C(N)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H13N3O4

> <Major_Isotope_Mass>
251.090605896

> <ALogP>
-0.8487000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00579

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
BTM00329

> <Precursor_SMILES>
O=C(C1=CC=C(N)C=C1)NCC(O)=O

> <Precursor_InChI>
InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13)

> <Precursor_InChIKey>
HSMNQINEKMPTIC-UHFFFAOYSA-N

> <Precursor_ALogP>
-0.01210000000000011

> <Precursor_Major_Isotope_Mass>
194.06914217999997

$$$$
BTM00580
  CDK     09212211122D

 21 21  0  0  0  0  0  0  0  0999 V2000
    1.2829    1.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    4.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    0.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -2.7300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925    4.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1936    7.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925    7.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975    8.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261    7.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1914    4.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4906    4.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1912    2.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10  3  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H17NO9/c12-3-4(13)1-2-5(14)20-11-8(17)6(15)7(16)9(21-11)10(18)19/h6-9,11,15-17H,1-3,12H2,(H,18,19)

> <InChIKey>
HVBOQCJFANYXIS-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCC(=O)CN

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H17NO9

> <Major_Isotope_Mass>
307.09033112400004

> <ALogP>
-3.187900000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00580

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Aminolevulinic acid

> <Precursor_SMILES>
NCC(=O)CCC(O)=O

> <Precursor_InChI>
InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)

> <Precursor_InChIKey>
ZGXJTSGNIOSYLO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
131.0582

$$$$
BTM00581
  CDK     09212211122D

 13 12  0  0  0  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H12N2O4/c8-3-5(10)1-2-6(11)9-4-7(12)13/h1-4,8H2,(H,9,11)(H,12,13)

> <InChIKey>
VFXZWMILZUHOQE-UHFFFAOYSA-N

> <SMILES>
O=C(CCC(=O)CN)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H12N2O4

> <Major_Isotope_Mass>
188.079706864

> <ALogP>
-2.2223

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00581

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Aminolevulinic acid

> <Precursor_SMILES>
NCC(=O)CCC(O)=O

> <Precursor_InChI>
InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)

> <Precursor_InChIKey>
ZGXJTSGNIOSYLO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
131.0582

$$$$
BTM00582
  CDK     09212211122D

 34 38  0  0  1  0  0  0  0  0999 V2000
   -5.8177   -2.8724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5200   -2.1200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2100   -2.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9200   -2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6200   -2.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7100   -2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7100   -0.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9800    0.1200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9800    1.5900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4100    2.0500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8870    3.4721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2600    0.8400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4100   -0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7600    0.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1507    3.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7100    2.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6200    1.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6200    0.1200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9200   -0.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9175    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2100    0.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5200   -0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4130   -4.3676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4097   -2.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7266   -2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0293   -2.8459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7160   -0.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0117    0.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4244    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1261   -0.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1181   -2.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4217    1.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7194    2.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1213    2.3941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  7  6  1  6  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  8 13  1  1  0  0  0 
 12 14  1  6  0  0  0 
  9 15  1  1  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 18 17  1  1  0  0  0 
  7 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  4  1  0  0  0  0 
 19 20  1  1  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  2 22  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31  1  1  0  0  0  0 
 29 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C25H38O9/c1-24-7-5-12(33-23-19(29)17(27)18(28)20(34-23)22(31)32)9-11(24)3-4-13-14(24)6-8-25(2)15(13)10-16(26)21(25)30/h3,12-21,23,26-30H,4-10H2,1-2H3,(H,31,32)/t12-,13+,14-,15-,16+,17?,18?,19?,20?,21-,23?,24-,25-/m0/s1

> <InChIKey>
QENRBMJGDUQNPI-OLSXWNBPSA-N

> <SMILES>
O([C@@H]1CC2=CC[C@H]3[C@H]4[C@]([C@@H](O)[C@@H](C4)O)(C)CC[C@@H]3[C@@]2(C)CC1)C5OC(C(C(C5O)O)O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C25H38O9

> <Major_Isotope_Mass>
482.251582796

> <ALogP>
-2.2620999999999998

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00582

> <Reaction>
3-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0157

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Androstenetriol

> <Precursor_SMILES>
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1C[C@@H](O)[C@@H]2O

> <Precursor_InChI>
InChI=1S/C19H30O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3,12-17,20-22H,4-10H2,1-2H3/t12-,13+,14-,15-,16+,17-,18-,19-/m0/s1

> <Precursor_InChIKey>
GUGSXATYPSGVAY-DHKQUUGRSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
306.2194

$$$$
BTM00583
  CDK     09212211122D

 34 38  0  0  1  0  0  0  0  0999 V2000
   -5.8177   -2.8724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5200   -2.1200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2100   -2.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9200   -2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6200   -2.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7100   -2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7100   -0.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9800    0.1200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9800    1.5900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4100    2.0500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8870    3.4721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2600    0.8400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4100   -0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7600    0.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1507    3.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7100    2.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6200    1.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6200    0.1200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9200   -0.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9175    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2100    0.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5200   -0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    6.3093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8357    5.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3299    5.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8165    6.8958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3168    4.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7888    4.6285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8382    2.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3662    2.6359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3571    3.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8273    1.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2984    2.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3452    0.3804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  7  6  1  6  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  8 13  1  1  0  0  0 
 12 14  1  6  0  0  0 
  9 15  1  1  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 18 17  1  1  0  0  0 
  7 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  4  1  0  0  0  0 
 19 20  1  1  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  2 22  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 11  1  0  0  0  0 
 29 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C25H38O9/c1-24-7-5-12(26)9-11(24)3-4-13-14(24)6-8-25(2)15(13)10-16(27)21(25)34-23-19(30)17(28)18(29)20(33-23)22(31)32/h3,12-21,23,26-30H,4-10H2,1-2H3,(H,31,32)/t12-,13+,14-,15-,16+,17?,18?,19?,20?,21-,23?,24-,25-/m0/s1

> <InChIKey>
IWGITJDNOOXBBK-OLSXWNBPSA-N

> <SMILES>
O[C@@H]1CC2=CC[C@H]3[C@H]4[C@]([C@@H](OC5OC(C(C(C5O)O)O)C(O)=O)[C@@H](C4)O)(C)CC[C@@H]3[C@@]2(C)CC1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C25H38O9

> <Major_Isotope_Mass>
482.251582796

> <ALogP>
-2.2620999999999998

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00583

> <Reaction>
17-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0163

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Androstenetriol

> <Precursor_SMILES>
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1C[C@@H](O)[C@@H]2O

> <Precursor_InChI>
InChI=1S/C19H30O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3,12-17,20-22H,4-10H2,1-2H3/t12-,13+,14-,15-,16+,17-,18-,19-/m0/s1

> <Precursor_InChIKey>
GUGSXATYPSGVAY-DHKQUUGRSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
306.2194

$$$$
BTM00584
  CDK     09212211122D

 26 29  0  0  1  0  0  0  0  0999 V2000
   -5.8177   -2.8724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5200   -2.1200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2100   -2.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9200   -2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6200   -2.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7100   -2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7100   -0.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9800    0.1200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9800    1.5900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4100    2.0500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8870    3.4721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2600    0.8400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4100   -0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7600    0.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1507    3.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7100    2.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6200    1.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6200    0.1200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9200   -0.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9175    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2100    0.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5200   -0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4157   -2.8771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1181   -2.1247    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1560   -0.9739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0843   -0.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  7  6  1  6  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  8 13  1  1  0  0  0 
 12 14  1  6  0  0  0 
  9 15  1  1  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 18 17  1  1  0  0  0 
  7 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  4  1  0  0  0  0 
 19 20  1  1  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  2 22  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  2  0  0  0  0 
 24  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H30O6S/c1-18-7-5-12(25-26(22,23)24)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)21/h3,12-17,20-21H,4-10H2,1-2H3,(H,22,23,24)/t12-,13+,14-,15-,16+,17-,18-,19-/m0/s1

> <InChIKey>
NEEPVBBBPFLSII-DHKQUUGRSA-N

> <SMILES>
O([C@@H]1CC2=CC[C@H]3[C@H]4[C@]([C@@H](O)[C@@H](C4)O)(C)CC[C@@H]3[C@@]2(C)CC1)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H30O6S

> <Major_Isotope_Mass>
386.17630968

> <ALogP>
-0.6661999999999986

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00584

> <Reaction>
3-OH-Sulfation of sterol

> <Reaction_ID>
BTMR0503

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Androstenetriol

> <Precursor_SMILES>
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1C[C@@H](O)[C@@H]2O

> <Precursor_InChI>
InChI=1S/C19H30O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3,12-17,20-22H,4-10H2,1-2H3/t12-,13+,14-,15-,16+,17-,18-,19-/m0/s1

> <Precursor_InChIKey>
GUGSXATYPSGVAY-DHKQUUGRSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
306.2194

$$$$
BTM00585
  CDK     09212211122D

 33 37  0  0  1  0  0  0  0  0999 V2000
    4.1538    3.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700    1.6600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2700    0.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9700   -0.5900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3300    0.1600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6300   -0.5900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6300   -2.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9300   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300   -2.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5289   -2.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300   -0.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9300    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300    0.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    1.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    2.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5700    0.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    3.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1267   -4.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1209   -2.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4366   -2.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7405   -2.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4234   -0.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7179    0.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1306    0.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8336   -0.5722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8281   -2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1254    1.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4219    2.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8238    2.4284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  7 13  1  0  0  0  0 
  8 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  5 15  1  6  0  0  0 
  7 16  1  1  0  0  0 
  6 17  1  1  0  0  0 
 17 18  1  0  0  0  0 
  3 18  1  0  0  0  0 
  4 19  1  1  0  0  0 
 19 20  1  0  0  0  0 
  2 20  1  0  0  0  0 
  3 21  1  1  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 11  1  0  0  0  0 
 28 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C25H38O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,13+,14-,15-,16-,18?,19?,20?,21?,23?,24-,25-/m0/s1

> <InChIKey>
VFUIRAVTUVCQTF-MYESRGNHSA-N

> <SMILES>
O=C1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@H](OC5OC(C(C(C5O)O)O)C(O)=O)CC4)CC3)C)CC2)CC1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C25H38O8

> <Major_Isotope_Mass>
466.256668176

> <ALogP>
-1.4059999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00585

> <Reaction>
3-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0157

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Androsterone

> <Precursor_SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)CC[C@]12C

> <Precursor_InChI>
InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1

> <Precursor_InChIKey>
QGXBDMJGAMFCBF-HLUDHZFRSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
290.2245

$$$$
BTM00586
  CDK     09212211122D

 25 28  0  0  1  0  0  0  0  0999 V2000
    4.1538    3.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700    1.6600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2700    0.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9700   -0.5900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3300    0.1600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6300   -0.5900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6300   -2.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9300   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300   -2.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5289   -2.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300   -0.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9300    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300    0.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    1.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    2.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5700    0.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    3.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1270   -2.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8281   -2.0904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8641   -0.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7924   -0.9415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  7 13  1  0  0  0  0 
  8 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  5 15  1  6  0  0  0 
  7 16  1  1  0  0  0 
  6 17  1  1  0  0  0 
 17 18  1  0  0  0  0 
  3 18  1  0  0  0  0 
  4 19  1  1  0  0  0 
 19 20  1  0  0  0  0 
  2 20  1  0  0  0  0 
  3 21  1  1  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  2  0  0  0  0 
 23 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H30O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h12-16H,3-11H2,1-2H3,(H,21,22,23)/t12-,13+,14-,15-,16-,18-,19-/m0/s1

> <InChIKey>
ZMITXKRGXGRMKS-HLUDHZFRSA-N

> <SMILES>
O=C1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@H](OS(O)(=O)=O)CC4)CC3)C)CC2)CC1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H30O5S

> <Major_Isotope_Mass>
370.18139506

> <ALogP>
0.1899000000000018

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00586

> <Reaction>
3-OH-Sulfation of sterol

> <Reaction_ID>
BTMR0503

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Androsterone

> <Precursor_SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)CC[C@]12C

> <Precursor_InChI>
InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1

> <Precursor_InChIKey>
QGXBDMJGAMFCBF-HLUDHZFRSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
290.2245

$$$$
BTM00587
  CDK     09212211122D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5982   -6.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983   -5.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986   -3.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  1  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H15NO6/c14-7-8(15)10(12(17)18)19-11(9(7)16)13-6-4-2-1-3-5-6/h1-5,7-11,13-16H,(H,17,18)

> <InChIKey>
SPTXZDAXCOTKFR-UHFFFAOYSA-N

> <SMILES>
N(C1=CC=CC=C1)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H15NO6

> <Major_Isotope_Mass>
269.0899372

> <ALogP>
-0.2871

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00587

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Aniline

> <Precursor_SMILES>
NC1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2

> <Precursor_InChIKey>
PAYRUJLWNCNPSJ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
93.05784

$$$$
BTM00588
  CDK     09212211122D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.5700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    3.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    2.5700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    4.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  1  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)

> <InChIKey>
FZERHIULMFGESH-UHFFFAOYSA-N

> <SMILES>
N(C1=CC=CC=C1)C(=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H9NO

> <Major_Isotope_Mass>
135.068413908

> <ALogP>
1.1813999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00588

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
Aniline

> <Precursor_SMILES>
NC1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2

> <Precursor_InChIKey>
PAYRUJLWNCNPSJ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
93.05784

$$$$
BTM00588
  CDK     09212211122D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.5700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    3.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    2.5700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    4.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  1  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)

> <InChIKey>
FZERHIULMFGESH-UHFFFAOYSA-N

> <SMILES>
N(C1=CC=CC=C1)C(=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H9NO

> <Major_Isotope_Mass>
135.068413908

> <ALogP>
1.1813999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00588

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
Aniline

> <Precursor_SMILES>
NC1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2

> <Precursor_InChIKey>
PAYRUJLWNCNPSJ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
93.05784

$$$$
BTM00589
  CDK     09212211122D

 21 21  0  0  1  0  0  0  0  0999 V2000
   -2.3480   -1.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5612   -1.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4037    0.4327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6169    1.3149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9874    0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1449   -0.7863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2006    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5712    0.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7843    1.8604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0331    1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8200    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000    0.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4900   -0.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000   -1.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8200   -1.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600    2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6173   -5.2614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4598   -3.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6729   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0892   -3.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9318   -1.6685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  0  0  0  0 
  3  4  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  3 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 11 15  2  0  0  0  0 
 12 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H19N5O4/c1-17-7-14-5-8(17)4-9(16-10(18)2-3-13)12(21)15-6-11(19)20/h5,7,9H,2-4,6,13H2,1H3,(H,15,21)(H,16,18)(H,19,20)/t9-/m0/s1

> <InChIKey>
ISLURFCNYOGCLW-VIFPVBQESA-N

> <SMILES>
O=C([C@@H](NC(=O)CCN)CC=1N(C=NC1)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H19N5O4

> <Major_Isotope_Mass>
297.143704088

> <ALogP>
-2.2575000000000007

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00589

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Anserine

> <Precursor_SMILES>
CN1C=NC=C1C[C@H](NC(=O)CCN)C(O)=O

> <Precursor_InChI>
InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1

> <Precursor_InChIKey>
MYYIAHXIVFADCU-QMMMGPOBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
240.1222

$$$$
BTM00590
  CDK     09212211122D

 34 34  0  0  0  0  0  0  0  0999 V2000
   12.9871    1.7969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6855    2.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6803    4.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3890    1.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3942    0.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0978   -0.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1029   -1.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8065   -2.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5049   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2084   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9068   -1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9016   -0.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1929    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8913    2.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8861    4.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845    4.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    4.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136    4.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    3.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116    4.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    3.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9767    4.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2967    4.0469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5967    4.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5967    6.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8978    7.0333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2967    7.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3017    8.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9767    6.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6781    7.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8956    4.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1948    4.7965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8954    2.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 23  3  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H40O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(27)33-26-23(30)21(28)22(29)24(34-26)25(31)32/h6-7,9-10,12-13,15-16,21-24,26,28-30H,2-5,8,11,14,17-19H2,1H3,(H,31,32)/b7-6-,10-9-,13-12-,16-15-

> <InChIKey>
VWVMDERVVBLEDD-DOFZRALJSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H40O8

> <Major_Isotope_Mass>
480.27231824

> <ALogP>
-0.5382999999999964

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00590

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Arachidonic acid

> <Precursor_SMILES>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O

> <Precursor_InChI>
InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-

> <Precursor_InChIKey>
YZXBAPSDXZZRGB-DOFZRALJSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
304.2402

$$$$
BTM00591
  CDK     09212211122D

 26 25  0  0  0  0  0  0  0  0999 V2000
   28.4452   -0.5454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6952    0.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1952    0.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4452   -0.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9452   -0.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1952   -1.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6952   -1.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9452   -0.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4452   -0.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6952    0.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4452    2.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9452    2.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6952    3.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9452    4.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6952    5.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9452    7.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4452    7.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6952    8.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1952    8.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4452    9.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9452    9.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1952    3.3517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.6952    3.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9452    4.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9452    2.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4452    2.0526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20-22(25)26/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3,(H,23,24)(H,25,26)/b7-6-,10-9-,13-12-,16-15-

> <InChIKey>
YLEARPUNMCCKMP-DOFZRALJSA-N

> <SMILES>
O=C(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H35NO3

> <Major_Isotope_Mass>
361.26169398

> <ALogP>
0.4273000000000018

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00591

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Arachidonic acid

> <Precursor_SMILES>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O

> <Precursor_InChI>
InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-

> <Precursor_InChIKey>
YZXBAPSDXZZRGB-DOFZRALJSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
304.2402

$$$$
BTM00592
  CDK     09212211122D

 24 23  0  0  1  0  0  0  0  0999 V2000
    9.0933    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0933   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8875   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
  6 16  1  0  0  0  0 
  4 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 18  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H21N5O7/c13-6(10(21)22)2-1-3-15-12(14)17-7(11(23)24)4-8(18)16-5-9(19)20/h6-7H,1-5,13H2,(H,16,18)(H,19,20)(H,21,22)(H,23,24)(H3,14,15,17)/t6-,7-/m0/s1

> <InChIKey>
MNTWOIRDXKCQMP-BQBZGAKWSA-N

> <SMILES>
O=C(O)[C@@H](N/C(=N/CCC[C@H](N)C(=O)O)/N)CC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H21N5O7

> <Major_Isotope_Mass>
347.14409801200003

> <ALogP>
-3.8434

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00592

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Argininosuccinic acid

> <Precursor_SMILES>
N[C@@H](CCC\N=C(/N)N[C@@H](CC(O)=O)C(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6-/m0/s1

> <Precursor_InChIKey>
KDZOASGQNOPSCU-WDSKDSINSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
290.1226

$$$$
BTM00593
  CDK     09212211122D

 24 23  0  0  1  0  0  0  0  0999 V2000
   14.2894    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2894   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4952   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  6  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  6 15  1  0  0  0  0 
  4 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 13  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H21N5O7/c13-6(10(22)16-5-9(20)21)2-1-3-15-12(14)17-7(11(23)24)4-8(18)19/h6-7H,1-5,13H2,(H,16,22)(H,18,19)(H,20,21)(H,23,24)(H3,14,15,17)/t6-,7-/m0/s1

> <InChIKey>
YQPMAOSHAHNDBW-BQBZGAKWSA-N

> <SMILES>
O=C(O)[C@@H](N/C(=N/CCC[C@H](N)C(=O)NCC(O)=O)/N)CC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H21N5O7

> <Major_Isotope_Mass>
347.144098012

> <ALogP>
-3.8434

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00593

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Argininosuccinic acid

> <Precursor_SMILES>
N[C@@H](CCC\N=C(/N)N[C@@H](CC(O)=O)C(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6-/m0/s1

> <Precursor_InChIKey>
KDZOASGQNOPSCU-WDSKDSINSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
290.1226

$$$$
BTM00594
  CDK     09212211122D

 24 23  0  0  1  0  0  0  0  0999 V2000
    5.1962   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -3.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5885   -4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
  5 15  1  0  0  0  0 
  3 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H21N5O7/c13-6(11(23)24)2-1-3-15-12(14)17-7(4-8(18)19)10(22)16-5-9(20)21/h6-7H,1-5,13H2,(H,16,22)(H,18,19)(H,20,21)(H,23,24)(H3,14,15,17)/t6-,7-/m0/s1

> <InChIKey>
QHYMUIABVIEBLF-BQBZGAKWSA-N

> <SMILES>
O=C([C@@H](N/C(=N/CCC[C@H](N)C(=O)O)/N)CC(=O)O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H21N5O7

> <Major_Isotope_Mass>
347.14409801200003

> <ALogP>
-3.8434

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00594

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Argininosuccinic acid

> <Precursor_SMILES>
N[C@@H](CCC\N=C(/N)N[C@@H](CC(O)=O)C(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6-/m0/s1

> <Precursor_InChIKey>
KDZOASGQNOPSCU-WDSKDSINSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
290.1226

$$$$
BTM00595
  CDK     09212211122D

 33 36  0  0  1  0  0  0  0  0999 V2000
    4.5400    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2900    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5400   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0400   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3000   -1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400   -1.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1100   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400    1.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3000    1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700   -0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7900    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5400   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0408    0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7908   -1.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0400   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5392   -2.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7892   -1.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5400    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0400    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3182    6.4902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5635    5.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3088    3.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0635    5.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3082    3.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7900    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0495    5.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5495    5.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8172    6.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0760    7.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3230    6.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0810    7.7866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  7  8  1  0  0  0  0 
  9  7  1  1  0  0  0 
  9 10  1  0  0  0  0 
  4 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  6 12  1  0  0  0  0 
  2 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 14 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 21  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C23H31NO9/c1-24-13-7-8-14(24)10-15(9-13)32-22(30)16(12-5-3-2-4-6-12)11-31-23-19(27)17(25)18(26)20(33-23)21(28)29/h2-6,13-20,23,25-27H,7-11H2,1H3,(H,28,29)/t13-,14+,15+,16?,17?,18?,19?,20?,23?

> <InChIKey>
WIFBYLWEGJIRPO-JUWFFQHRSA-N

> <SMILES>
O=C(O[C@@H]1C[C@H]2N(C)[C@@H](C1)CC2)C(C3=CC=CC=C3)COC4OC(C(O)=O)C(C(C4O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C23H31NO9

> <Major_Isotope_Mass>
465.19988157200004

> <ALogP>
-1.8426999999999993

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00595

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Atropine

> <Precursor_SMILES>
CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?

> <Precursor_InChIKey>
RKUNBYITZUJHSG-SPUOUPEWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
289.1677

$$$$
BTM00596
  CDK     09212211122D

 25 27  0  0  1  0  0  0  0  0999 V2000
    4.0600    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0600   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8200   -1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600   -1.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3700   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600    1.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8200    1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500   -0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0600   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5608    0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3108   -1.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5600   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0592   -2.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092   -1.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0600    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5600    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8100    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3100    3.8971    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5705    5.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9005    4.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  7  8  1  0  0  0  0 
  9  7  1  1  0  0  0 
  9 10  1  0  0  0  0 
  4 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  6 12  1  0  0  0  0 
  2 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 14 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  2  0  0  0  0 
 23 21  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H23NO6S/c1-18-13-7-8-14(18)10-15(9-13)24-17(19)16(11-23-25(20,21)22)12-5-3-2-4-6-12/h2-6,13-16H,7-11H2,1H3,(H,20,21,22)/t13-,14+,15+,16?

> <InChIKey>
GMLBHJMTVBLXLJ-SPUOUPEWSA-N

> <SMILES>
O=C(O[C@@H]1C[C@H]2N(C)[C@@H](C1)CC2)C(C3=CC=CC=C3)COS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H23NO6S

> <Major_Isotope_Mass>
369.12460845600003

> <ALogP>
-0.2467999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00596

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Atropine

> <Precursor_SMILES>
CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?

> <Precursor_InChIKey>
RKUNBYITZUJHSG-SPUOUPEWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
289.1677

$$$$
BTM00597
  CDK     09212211122D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.2392    2.8937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2444    1.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480    0.6393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8429    1.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1446    0.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1493   -0.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8523   -1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5507   -0.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359    2.9029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6637    3.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9540    2.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2510    3.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9622    1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2637    0.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440    0.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6449   -0.8602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6634    5.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9623    5.9040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6357    5.9036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4  9  1  0  0  0  0 
  3 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H14O8/c14-7-8(15)10(11(17)18)20-13(9(7)16)21-12(19)6-4-2-1-3-5-6/h1-5,7-10,13-16H,(H,17,18)

> <InChIKey>
NLOPFVNXNMEEDI-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C2=CC=CC=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H14O8

> <Major_Isotope_Mass>
298.068867408

> <ALogP>
-0.3585

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00597

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Benzoic acid

> <Precursor_SMILES>
OC(=O)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)

> <Precursor_InChIKey>
WPYMKLBDIGXBTP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
122.0367

$$$$
BTM00598
  CDK     09212211122D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.6493    5.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6493    3.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6498    2.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9493    3.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483    2.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478    1.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483    0.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6493    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8454    3.6946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5464    2.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5464    1.4446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2474    3.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9483    2.9446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  3  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)

> <InChIKey>
QIAFMBKCNZACKA-UHFFFAOYSA-N

> <SMILES>
O=C(C1=CC=CC=C1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H9NO3

> <Major_Isotope_Mass>
179.05824314799997

> <ALogP>
0.6071000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00598

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Benzoic acid

> <Precursor_SMILES>
OC(=O)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)

> <Precursor_InChIKey>
WPYMKLBDIGXBTP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
122.0367

$$$$
BTM00599
  CDK     09212211122D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.5889    1.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900   -0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100   -1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100   -2.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9100   -0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3300   -1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2200    0.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3300    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9100    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900   -1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900   -0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090   -3.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2264   -2.8954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5290   -3.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5342   -5.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8378   -5.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2368   -5.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2469   -7.3954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9142   -5.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182   -5.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8253   -2.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1271   -3.6316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8199   -1.3863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  8 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  4 13  1  0  0  0  0 
  5 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  2 15  1  0  0  0  0 
 16  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H14O10/c18-10-2-1-6-9(25-10)5-8-7(3-4-24-8)14(6)26-17-13(21)11(19)12(20)15(27-17)16(22)23/h1-5,11-13,15,17,19-21H,(H,22,23)

> <InChIKey>
VLWJVRACXDFSKC-UHFFFAOYSA-N

> <SMILES>
O=C1OC2=C(C(OC3OC(C(O)C(O)C3O)C(O)=O)=C4C=COC4=C2)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H14O10

> <Major_Isotope_Mass>
378.058696648

> <ALogP>
0.6310000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00599

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Bergaptol

> <Precursor_SMILES>
OC1=C2C=CC(=O)OC2=CC2=C1C=CO2

> <Precursor_InChI>
InChI=1S/C11H6O4/c12-10-2-1-6-9(15-10)5-8-7(11(6)13)3-4-14-8/h1-5,13H

> <Precursor_InChIKey>
GIJHDGJRTUSBJR-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
202.0266

$$$$
BTM00600
  CDK     09212211122D

 38 42  0  0  1  0  0  0  0  0999 V2000
    5.0522    2.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7558    1.4518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3358    0.9918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3358   -0.5082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0358   -1.2582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2642   -0.5082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5642   -1.2582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5642   -2.7582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8642   -3.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642   -2.7582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4631   -3.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642   -1.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8642   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642   -3.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0358   -2.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642    0.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642    0.9918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0358    1.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5631    1.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7558   -0.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6458    0.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930    2.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480    3.2595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4560    3.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8280    4.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    4.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8730   -5.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1749   -5.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1818   -7.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8877   -8.0394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4924   -8.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5014   -9.5223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7803   -7.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7749   -5.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4628   -5.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0819   -8.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0871   -9.5186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3784   -7.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  1  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  7 13  1  0  0  0  0 
  8 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  5 15  1  6  0  0  0 
  7 16  1  1  0  0  0 
  6 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  3 18  1  0  0  0  0 
 17 19  1  1  0  0  0 
  4 20  1  1  0  0  0 
 20 21  1  0  0  0  0 
  2 21  1  1  0  0  0 
  3 22  1  1  0  0  0 
  2 23  1  0  0  0  0 
 23 24  1  6  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 11  1  0  0  0  0 
 33 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C27H44O11/c1-25-7-5-13(37-24-21(33)19(31)20(32)22(38-24)23(34)35)9-12(25)3-4-14-15-6-8-27(36,17(30)11-28)26(15,2)10-16(29)18(14)25/h12-22,24,28-33,36H,3-11H2,1-2H3,(H,34,35)/t12-,13-,14+,15+,16+,17-,18-,19?,20?,21?,22?,24?,25+,26+,27+/m1/s1

> <InChIKey>
GXPICAJCOMDHSU-GLJKVHIZSA-N

> <SMILES>
O[C@]1([C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@@H](C[C@H](OC5OC(C(C(C5O)O)O)C(O)=O)CC4)CC3)C)[C@H](C2)O)CC1)C)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C27H44O11

> <Major_Isotope_Mass>
544.288362228

> <ALogP>
-3.3922999999999948

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00600

> <Reaction>
3-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0157

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Beta-Cortol

> <Precursor_SMILES>
C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@]2(O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C21H36O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-18,22-26H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,17-,18-,19+,20+,21+/m1/s1

> <Precursor_InChIKey>
FFPUNPBUZDTHJI-ZFOKFBPFSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
368.2562

$$$$
BTM00601
  CDK     09212211122D

 38 42  0  0  1  0  0  0  0  0999 V2000
    5.0522    2.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7558    1.4518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3358    0.9918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3358   -0.5082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0358   -1.2582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2642   -0.5082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5642   -1.2582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5642   -2.7582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8642   -3.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642   -2.7582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4631   -3.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642   -1.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8642   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642   -3.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0358   -2.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642    0.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642    0.9918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0358    1.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5631    1.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7558   -0.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6458    0.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930    2.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480    3.2595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4560    3.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8280    4.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    4.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6448    3.7064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6441    2.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9625    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2638    2.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9545   -0.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2516   -0.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643   -0.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3646   -0.0570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3539    1.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643   -2.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9633   -3.0576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3652   -3.0576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  1  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  7 13  1  0  0  0  0 
  8 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  5 15  1  6  0  0  0 
  7 16  1  1  0  0  0 
  6 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  3 18  1  0  0  0  0 
 17 19  1  1  0  0  0 
  4 20  1  1  0  0  0 
 20 21  1  0  0  0  0 
  2 21  1  1  0  0  0 
  3 22  1  1  0  0  0 
  2 23  1  0  0  0  0 
 23 24  1  6  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35  1  1  0  0  0  0 
 33 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C27H44O11/c1-25-7-5-13(29)9-12(25)3-4-14-15-6-8-27(17(31)11-28,26(15,2)10-16(30)18(14)25)38-24-21(34)19(32)20(33)22(37-24)23(35)36/h12-22,24,28-34H,3-11H2,1-2H3,(H,35,36)/t12-,13-,14+,15+,16+,17-,18-,19?,20?,21?,22?,24?,25+,26+,27+/m1/s1

> <InChIKey>
VDRCJKFRMLZUDO-GLJKVHIZSA-N

> <SMILES>
O([C@]1([C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@@H](C[C@H](O)CC4)CC3)C)[C@H](C2)O)CC1)C)[C@H](O)CO)C5OC(C(C(C5O)O)O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C27H44O11

> <Major_Isotope_Mass>
544.288362228

> <ALogP>
-3.3922999999999948

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00601

> <Reaction>
17-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0163

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Beta-Cortol

> <Precursor_SMILES>
C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@]2(O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C21H36O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-18,22-26H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,17-,18-,19+,20+,21+/m1/s1

> <Precursor_InChIKey>
FFPUNPBUZDTHJI-ZFOKFBPFSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
368.2562

$$$$
BTM00602
  CDK     09212211122D

 30 33  0  0  1  0  0  0  0  0999 V2000
    5.0522    2.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7558    1.4518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3358    0.9918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3358   -0.5082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0358   -1.2582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2642   -0.5082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5642   -1.2582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5642   -2.7582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8642   -3.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642   -2.7582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4631   -3.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642   -1.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8642   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642   -3.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0358   -2.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642    0.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642    0.9918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0358    1.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5631    1.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7558   -0.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6458    0.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930    2.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480    3.2595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4560    3.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8280    4.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    4.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7618   -5.7587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4628   -5.0084    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9496   -6.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9857   -4.7477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  1  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  7 13  1  0  0  0  0 
  8 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  5 15  1  6  0  0  0 
  7 16  1  1  0  0  0 
  6 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  3 18  1  0  0  0  0 
 17 19  1  1  0  0  0 
  4 20  1  1  0  0  0 
 20 21  1  0  0  0  0 
  2 21  1  1  0  0  0 
  3 22  1  1  0  0  0 
  2 23  1  0  0  0  0 
 23 24  1  6  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 30  2  0  0  0  0 
 28 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H36O8S/c1-19-7-5-13(29-30(26,27)28)9-12(19)3-4-14-15-6-8-21(25,17(24)11-22)20(15,2)10-16(23)18(14)19/h12-18,22-25H,3-11H2,1-2H3,(H,26,27,28)/t12-,13-,14+,15+,16+,17-,18-,19+,20+,21+/m1/s1

> <InChIKey>
BSJVCJDVOVLEKW-ZFOKFBPFSA-N

> <SMILES>
O[C@]1([C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@@H](C[C@H](OS(O)(=O)=O)CC4)CC3)C)[C@H](C2)O)CC1)C)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H36O8S

> <Major_Isotope_Mass>
448.21308911200003

> <ALogP>
-1.7963999999999989

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00602

> <Reaction>
3-OH-Sulfation of sterol

> <Reaction_ID>
BTMR0503

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Beta-Cortol

> <Precursor_SMILES>
C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@]2(O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C21H36O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-18,22-26H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,17-,18-,19+,20+,21+/m1/s1

> <Precursor_InChIKey>
FFPUNPBUZDTHJI-ZFOKFBPFSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
368.2562

$$$$
BTM00603
  CDK     09212211122D

 55 59  0  0  0  0  0  0  0  0999 V2000
   10.9827  -11.5429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7758  -10.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3454  -11.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4818   -9.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9819   -9.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158  -11.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8143  -12.5301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774  -13.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8082  -15.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1676  -15.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4493  -17.1154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9417  -17.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6754  -18.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9093  -19.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4132  -20.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0949  -21.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7200  -22.0850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3794  -22.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5040  -21.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9682  -21.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4182  -23.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207  -23.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5703  -15.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4707  -14.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6491  -13.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4694  -12.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6700  -13.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4916  -15.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0490  -12.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0421  -15.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3953  -12.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7291  -11.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7426  -10.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163  -13.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8157  -12.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5633  -13.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417  -14.5179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7639  -12.1294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3701   -8.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7920   -9.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0146   -8.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3785   -8.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9202   -7.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1430  -12.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3613  -11.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7433  -12.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9256  -13.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3082  -14.4594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7283  -14.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9168  -16.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3253  -14.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1283  -15.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9406  -11.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3218  -12.0806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7569  -10.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 14 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 18 22  1  0  0  0  0 
 12 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 10 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
 23 30  1  0  0  0  0 
  8 31  2  0  0  0  0 
 31 32  1  0  0  0  0 
  6 32  2  0  0  0  0 
 32 33  1  0  0  0  0 
 31 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
  4 39  1  0  0  0  0 
 39 40  2  0  0  0  0 
  2 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  2  0  0  0  0 
 39 43  1  0  0  0  0 
 44 38  1  0  0  0  0 
 44 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 47 48  1  0  0  0  0 
 47 49  1  0  0  0  0 
 49 50  1  0  0  0  0 
 49 51  1  0  0  0  0 
 44 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 46 53  1  0  0  0  0 
 53 54  1  0  0  0  0 
 53 55  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C39H44N4O12/c1-7-20-19(6)36(50)43-27(20)14-25-17(4)22(9-11-30(44)45)28(41-25)15-29-23(18(5)24(40-29)13-26-16(3)21(8-2)37(51)42-26)10-12-31(46)54-39-34(49)32(47)33(48)35(55-39)38(52)53/h7-8,13-14,32-35,39-41,47-49H,1-2,9-12,15H2,3-6H3,(H,42,51)(H,43,50)(H,44,45)(H,52,53)/b26-13-,27-14-

> <InChIKey>
MQRFWGRFUKAJAX-IFADSCNNSA-N

> <SMILES>
O=C1N/C(=C\C=2NC(CC=3NC(/C=C/4\NC(=O)C(=C4C=C)C)=C(C3CCC(=O)O)C)=C(C2C)CCC(=O)OC5OC(C(O)C(O)C5O)C(O)=O)/C(=C1C=C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C39H44N4O12

> <Major_Isotope_Mass>
760.2955728479999

> <ALogP>
2.6501999999999963

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00603

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Bilirubin

> <Precursor_SMILES>
CC1=C(C=C)\C(NC1=O)=C\C1=C(C)C(CCC(O)=O)=C(CC2=C(CCC(O)=O)C(C)=C(N2)\C=C2/NC(=O)C(C=C)=C2C)N1

> <Precursor_InChI>
InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-

> <Precursor_InChIKey>
BPYKTIZUTYGOLE-IFADSCNNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
584.2634

$$$$
BTM00604
  CDK     09212211122D

 55 59  0  0  0  0  0  0  0  0999 V2000
   -8.2595   -7.3826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1287   -8.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8386   -9.6461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1886  -11.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2102  -12.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7363  -11.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6463  -12.9983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3351  -12.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9756  -12.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8448  -14.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9817  -15.3755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3833  -16.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494  -18.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493  -18.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5128  -16.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9433  -17.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1502  -16.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9595  -18.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376  -19.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0876  -20.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1019  -21.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1821  -19.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035  -16.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372  -15.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162  -14.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0169  -15.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3959  -14.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5743  -13.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5965  -15.7763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0899  -17.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150  -10.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1034  -10.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8279   -9.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5888   -9.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0232   -8.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970   -7.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4635   -7.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314   -5.7399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6758  -11.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2585   -9.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7191   -9.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1535   -8.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4510  -12.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9755  -15.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1938  -16.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5758  -15.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7581  -14.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1408  -13.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5609  -13.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7494  -11.6264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1578  -13.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9609  -12.8032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7732  -16.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1543  -15.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5894  -17.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 14 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 18 22  1  0  0  0  0 
 12 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 10 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
 23 30  1  0  0  0  0 
  8 31  2  0  0  0  0 
 31 32  1  0  0  0  0 
  6 32  2  0  0  0  0 
 32 33  1  0  0  0  0 
 31 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
  4 39  1  0  0  0  0 
 39 40  2  0  0  0  0 
  2 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  2  0  0  0  0 
 39 43  1  0  0  0  0 
 44 29  1  0  0  0  0 
 44 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 47 48  1  0  0  0  0 
 47 49  1  0  0  0  0 
 49 50  1  0  0  0  0 
 49 51  1  0  0  0  0 
 44 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 46 53  1  0  0  0  0 
 53 54  1  0  0  0  0 
 53 55  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C39H44N4O12/c1-7-20-19(6)36(50)43-27(20)14-25-18(5)23(10-12-31(46)54-39-34(49)32(47)33(48)35(55-39)38(52)53)29(41-25)15-28-22(9-11-30(44)45)17(4)24(40-28)13-26-16(3)21(8-2)37(51)42-26/h7-8,13-14,32-35,39-41,47-49H,1-2,9-12,15H2,3-6H3,(H,42,51)(H,43,50)(H,44,45)(H,52,53)/b26-13-,27-14-

> <InChIKey>
ARBDURHEPGRPSR-IFADSCNNSA-N

> <SMILES>
O=C1N/C(=C\C=2NC(CC=3NC(/C=C/4\NC(=O)C(=C4C=C)C)=C(C3CCC(=O)OC5OC(C(O)C(O)C5O)C(O)=O)C)=C(C2C)CCC(=O)O)/C(=C1C=C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C39H44N4O12

> <Major_Isotope_Mass>
760.2955728479999

> <ALogP>
2.6501999999999963

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00604

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Bilirubin

> <Precursor_SMILES>
CC1=C(C=C)\C(NC1=O)=C\C1=C(C)C(CCC(O)=O)=C(CC2=C(CCC(O)=O)C(C)=C(N2)\C=C2/NC(=O)C(C=C)=C2C)N1

> <Precursor_InChI>
InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-

> <Precursor_InChIKey>
BPYKTIZUTYGOLE-IFADSCNNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
584.2634

$$$$
BTM00605
  CDK     09212211122D

 47 50  0  0  0  0  0  0  0  0999 V2000
    9.4541  -15.3136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5937  -14.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0918  -14.0638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6646  -12.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2487  -12.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1118  -13.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6511  -12.7568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819  -14.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3876  -14.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4728  -12.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0209  -11.5304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862  -10.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675   -9.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1408   -8.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -9.0354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128   -7.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0033   -8.0912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7805   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3102   -6.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7949   -5.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4691   -4.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048   -5.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075  -11.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9653  -12.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8645  -14.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3539  -13.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2530  -15.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6629  -16.5299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7424  -14.9724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8268  -11.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573  -15.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395  -14.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5237  -15.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157  -16.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6097  -17.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2681  -19.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8323  -19.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8886  -11.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0843  -12.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5201  -12.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6141  -13.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9178  -10.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728  -24.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1145  -22.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5502  -22.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0205  -21.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3621  -20.1502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 14 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 18 22  1  0  0  0  0 
 12 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 10 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
 23 30  1  0  0  0  0 
  8 31  2  0  0  0  0 
 31 32  1  0  0  0  0 
  6 32  2  0  0  0  0 
 32 33  1  0  0  0  0 
 31 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
  4 38  1  0  0  0  0 
 38 39  2  0  0  0  0 
  2 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  2  0  0  0  0 
 38 42  1  0  0  0  0 
 43 44  1  0  0  0  0 
 44 45  2  0  0  0  0 
 44 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 47 36  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C35H39N5O7/c1-7-21-20(6)34(46)40-28(21)14-26-19(5)24(10-12-32(42)43)30(38-26)15-29-23(9-11-31(41)36-16-33(44)45)18(4)25(37-29)13-27-17(3)22(8-2)35(47)39-27/h7-8,13-14,37-38H,1-2,9-12,15-16H2,3-6H3,(H,36,41)(H,39,47)(H,40,46)(H,42,43)(H,44,45)/b27-13-,28-14-

> <InChIKey>
NQACFVSYOKLEIF-JEGUCOMDSA-N

> <SMILES>
O=C1N/C(=C\C=2NC(CC=3NC(/C=C/4\NC(=O)C(=C4C=C)C)=C(C3CCC(=O)O)C)=C(C2C)CCC(=O)NCC(O)=O)/C(=C1C=C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C35H39N5O7

> <Major_Isotope_Mass>
641.284948588

> <ALogP>
3.6157999999999992

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00605

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Bilirubin

> <Precursor_SMILES>
CC1=C(C=C)\C(NC1=O)=C\C1=C(C)C(CCC(O)=O)=C(CC2=C(CCC(O)=O)C(C)=C(N2)\C=C2/NC(=O)C(C=C)=C2C)N1

> <Precursor_InChI>
InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-

> <Precursor_InChIKey>
BPYKTIZUTYGOLE-IFADSCNNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
584.2634

$$$$
BTM00606
  CDK     09212211122D

 47 50  0  0  0  0  0  0  0  0999 V2000
   10.1449  -14.2343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2845  -13.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7826  -12.9845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3554  -11.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9395  -11.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8026  -12.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3419  -11.6775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5727  -12.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784  -13.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2180  -11.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118  -10.4511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954   -9.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4767   -8.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8316   -7.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1939   -7.9561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2036   -6.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6942   -7.0119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4713   -5.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0011   -5.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1041   -4.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2218   -3.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956   -4.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7167  -10.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745  -11.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737  -13.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6630  -12.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5622  -14.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9720  -15.4506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1360   -9.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5482  -14.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9304  -13.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2146  -14.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065  -15.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3006  -16.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9589  -18.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5232  -18.4791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0529  -19.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5794  -10.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7752  -11.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2109  -11.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3050  -12.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6087   -9.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3393  -16.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4401  -14.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0303  -13.5363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9507  -15.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0516  -13.8931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 14 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 18 22  1  0  0  0  0 
 12 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 10 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 23 29  1  0  0  0  0 
  8 30  2  0  0  0  0 
 30 31  1  0  0  0  0 
  6 31  2  0  0  0  0 
 31 32  1  0  0  0  0 
 30 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  2  0  0  0  0 
 35 37  1  0  0  0  0 
  4 38  1  0  0  0  0 
 38 39  2  0  0  0  0 
  2 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  2  0  0  0  0 
 38 42  1  0  0  0  0 
 43 44  1  0  0  0  0 
 44 45  2  0  0  0  0 
 44 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 47 27  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C35H39N5O7/c1-7-21-20(6)34(46)40-28(21)14-26-18(4)23(9-11-31(41)36-16-33(44)45)29(38-26)15-30-24(10-12-32(42)43)19(5)25(37-30)13-27-17(3)22(8-2)35(47)39-27/h7-8,13-14,37-38H,1-2,9-12,15-16H2,3-6H3,(H,36,41)(H,39,47)(H,40,46)(H,42,43)(H,44,45)/b27-13-,28-14-

> <InChIKey>
KHFVLSZGTGOHRZ-JEGUCOMDSA-N

> <SMILES>
O=C1N/C(=C\C=2NC(CC=3NC(/C=C/4\NC(=O)C(=C4C=C)C)=C(C3CCC(=O)NCC(O)=O)C)=C(C2C)CCC(=O)O)/C(=C1C=C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C35H39N5O7

> <Major_Isotope_Mass>
641.284948588

> <ALogP>
3.6157999999999992

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00606

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Bilirubin

> <Precursor_SMILES>
CC1=C(C=C)\C(NC1=O)=C\C1=C(C)C(CCC(O)=O)=C(CC2=C(CCC(O)=O)C(C)=C(N2)\C=C2/NC(=O)C(C=C)=C2C)N1

> <Precursor_InChI>
InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-

> <Precursor_InChIKey>
BPYKTIZUTYGOLE-IFADSCNNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
584.2634

$$$$
BTM00607
  CDK     09212211122D

 29 31  0  0  1  0  0  0  0  0999 V2000
   -1.1825   -2.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1800   -1.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4700   -0.5100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4700    0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1800    1.7100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200    0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200   -0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500   -1.2600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500   -0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500    0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500    1.7100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9489   -1.2602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9487   -2.7602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2481   -0.5104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5470   -1.2606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2483    0.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7702    1.7080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0642   -0.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7623   -1.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7567   -2.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4661   -0.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1634   -1.2656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8462   -0.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8515    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5557    1.7346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1743    1.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1847    3.2343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4715    0.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7753    1.7115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
  6 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  6  0  0  0 
  4 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 15  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H19N5O9/c1-3(28-14-9(24)7(22)8(23)10(29-14)13(26)27)6(21)4-2-17-11-5(18-4)12(25)20-15(16)19-11/h2-3,6-10,14,21-24H,1H3,(H,26,27)(H3,16,17,19,20,25)/t3-,6-,7?,8?,9?,10?,14?/m0/s1

> <InChIKey>
LUDRRUSREDRHLR-DQVLKJNXSA-N

> <SMILES>
O=C1N=C(N=C2C1=NC(=CN2)[C@@H](O)[C@@H](OC3OC(C(O)=O)C(C(C3O)O)O)C)N

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H19N5O9

> <Major_Isotope_Mass>
413.11827718800004

> <ALogP>
-2.2971999999999992

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00607

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Biopterin

> <Precursor_SMILES>
C[C@H](O)[C@H](O)C1=CNC2=NC(N)=NC(=O)C2=N1

> <Precursor_InChI>
InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t3-,6-/m0/s1

> <Precursor_InChIKey>
LHQIJBMDNUYRAM-DZSWIPIPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
237.0861

$$$$
BTM00608
  CDK     09212211122D

 29 31  0  0  1  0  0  0  0  0999 V2000
    1.3843    1.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0863    0.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080    1.6751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4813    0.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4863   -0.5517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1870   -1.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0863   -0.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3506   -1.2590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3506   -2.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773   -3.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2220   -2.7431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6495   -3.5100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9487   -2.7602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6493   -5.0100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3501   -5.7598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9482   -5.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7789    1.6929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8399   -8.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5437   -7.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2419   -8.0292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5494   -5.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2526   -5.0286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2476   -3.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5407   -2.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5470   -1.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8561   -3.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1603   -2.7970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8425   -5.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1367   -5.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
  6 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
 12 13  1  1  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 14 16  1  0  0  0  0 
  4 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 13  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H19N5O9/c1-3(21)9(4-2-17-11-5(18-4)12(25)20-15(16)19-11)28-14-8(24)6(22)7(23)10(29-14)13(26)27/h2-3,6-10,14,21-24H,1H3,(H,26,27)(H3,16,17,19,20,25)/t3-,6?,7?,8?,9-,10?,14?/m0/s1

> <InChIKey>
LMVJSNNYAMICRZ-ZLLVTFFGSA-N

> <SMILES>
O=C1N=C(N=C2C1=NC(=CN2)[C@@H](OC3OC(C(O)=O)C(C(C3O)O)O)[C@@H](O)C)N

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H19N5O9

> <Major_Isotope_Mass>
413.118277188

> <ALogP>
-2.2971999999999992

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00608

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Biopterin

> <Precursor_SMILES>
C[C@H](O)[C@H](O)C1=CNC2=NC(N)=NC(=O)C2=N1

> <Precursor_InChI>
InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t3-,6-/m0/s1

> <Precursor_InChIKey>
LHQIJBMDNUYRAM-DZSWIPIPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
237.0861

$$$$
BTM00609
  CDK     09212211122D

 29 31  0  0  1  0  0  0  0  0999 V2000
   -1.1825   -2.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1800   -1.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4700   -0.5100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4700    0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1800    1.7100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200    0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200   -0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500   -1.2600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500   -0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500    0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500    1.7100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9489   -1.2602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9487   -2.7602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2481   -0.5104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2483    0.9896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5470   -1.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7702    1.7080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0681    0.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0660   -0.5448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3643   -1.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6646   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9625   -1.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6666    0.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9669    1.6987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3684    1.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3711    3.2039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3615   -2.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6592   -3.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0611   -3.5454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
  6 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  1  0  0  0 
 14 16  1  0  0  0  0 
  4 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H19N5O9/c1-3(21)6(22)4-2-16-11-5(17-4)12(26)19-15(18-11)20-13-9(25)7(23)8(24)10(29-13)14(27)28/h2-3,6-10,13,21-25H,1H3,(H,27,28)(H2,16,18,19,20,26)/t3-,6-,7?,8?,9?,10?,13?/m0/s1

> <InChIKey>
BMDPZHYBXDNWQJ-KZDROJPRSA-N

> <SMILES>
O=C1N=C(N=C2C1=NC(=CN2)[C@@H](O)[C@@H](O)C)NC3OC(C(O)C(O)C3O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H19N5O9

> <Major_Isotope_Mass>
413.11827718800004

> <ALogP>
-2.1503999999999994

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00609

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Biopterin

> <Precursor_SMILES>
C[C@H](O)[C@H](O)C1=CNC2=NC(N)=NC(=O)C2=N1

> <Precursor_InChI>
InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t3-,6-/m0/s1

> <Precursor_InChIKey>
LHQIJBMDNUYRAM-DZSWIPIPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
237.0861

$$$$
BTM00610
  CDK     09212211122D

 21 22  0  0  1  0  0  0  0  0999 V2000
   -1.1825   -2.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1800   -1.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4700   -0.5100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4700    0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1800    1.7100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200    0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200   -0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500   -1.2600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500   -0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500    0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500    1.7100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9489   -1.2602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9487   -2.7602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2481   -0.5104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5470   -1.2606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2483    0.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7702    1.7080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1451   -1.2610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8462   -0.5108    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8105    0.6381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8822    0.6384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
  6 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  6  0  0  0 
  4 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  2  0  0  0  0 
 19 15  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H11N5O6S/c1-3(20-21(17,18)19)6(15)4-2-11-7-5(12-4)8(16)14-9(10)13-7/h2-3,6,15H,1H3,(H,17,18,19)(H3,10,11,13,14,16)/t3-,6-/m0/s1

> <InChIKey>
XTJDUKYJACMSMU-DZSWIPIPSA-N

> <SMILES>
O=C1N=C(N=C2C1=NC(=CN2)[C@@H](O)[C@@H](OS(O)(=O)=O)C)N

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H11N5O6S

> <Major_Isotope_Mass>
317.04300407200003

> <ALogP>
-0.7012999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00610

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Biopterin

> <Precursor_SMILES>
C[C@H](O)[C@H](O)C1=CNC2=NC(N)=NC(=O)C2=N1

> <Precursor_InChI>
InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t3-,6-/m0/s1

> <Precursor_InChIKey>
LHQIJBMDNUYRAM-DZSWIPIPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
237.0861

$$$$
BTM00611
  CDK     09212211122D

 21 22  0  0  1  0  0  0  0  0999 V2000
   -1.1825   -2.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1800   -1.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4700   -0.5100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4700    0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1800    1.7100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200    0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200   -0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500   -1.2600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500   -0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500    0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500    1.7100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9489   -1.2602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9487   -2.7602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2481   -0.5104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2483    0.9896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5470   -1.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7702    1.7080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2474   -5.0104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2476   -3.5104    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7248   -3.7711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7609   -2.1010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
  6 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  1  0  0  0 
 14 16  1  0  0  0  0 
  4 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  2  0  0  0  0 
 19 13  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H11N5O6S/c1-3(15)6(20-21(17,18)19)4-2-11-7-5(12-4)8(16)14-9(10)13-7/h2-3,6,15H,1H3,(H,17,18,19)(H3,10,11,13,14,16)/t3-,6-/m0/s1

> <InChIKey>
VIKUPORZZJAPDR-DZSWIPIPSA-N

> <SMILES>
O=C1N=C(N=C2C1=NC(=CN2)[C@@H](OS(O)(=O)=O)[C@@H](O)C)N

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H11N5O6S

> <Major_Isotope_Mass>
317.04300407200003

> <ALogP>
-0.7012999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00611

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Biopterin

> <Precursor_SMILES>
C[C@H](O)[C@H](O)C1=CNC2=NC(N)=NC(=O)C2=N1

> <Precursor_InChI>
InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t3-,6-/m0/s1

> <Precursor_InChIKey>
LHQIJBMDNUYRAM-DZSWIPIPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
237.0861

$$$$
BTM00612
  CDK     09212211122D

 41 44  0  0  1  0  0  0  0  0999 V2000
    7.5186   -6.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510   -6.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5858   -4.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182   -4.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529   -2.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0089    5.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879    5.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021    7.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2955    8.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957    7.4863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6024    5.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8924    8.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487   -2.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830   -3.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5659   -6.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0005   -7.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8873  -12.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4271  -11.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9607  -11.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4335  -10.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9733   -8.9772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9839   -7.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4407   -8.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4475   -7.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9064   -9.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3719   -9.9275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8902  -10.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3467  -12.1477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 19  1  0  0  0  0 
 18 20  1  1  0  0  0 
 10 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  8 23  1  0  0  0  0 
  9 24  1  6  0  0  0 
 24 25  1  0  0  0  0 
  7 25  1  6  0  0  0 
  8 26  1  6  0  0  0 
  6 27  1  1  0  0  0 
  2 28  1  0  0  0  0 
  2 29  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35  1  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 38 40  1  0  0  0  0 
 33 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C33H52O8/c1-19-10-13-23(34)18-22(19)12-11-21-9-7-17-33(5)24(14-15-25(21)33)20(2)8-6-16-32(3,4)41-31-28(37)26(35)27(36)29(40-31)30(38)39/h11-12,20,23-29,31,34-37H,1,6-10,13-18H2,2-5H3,(H,38,39)/b21-11+,22-12-/t20-,23+,24-,25+,26?,27?,28?,29?,31?,33-/m1/s1

> <InChIKey>
RQQPJTROOXJOLQ-AHYWSSLSSA-N

> <SMILES>
O(C(CCC[C@H]([C@@H]1[C@@]2([C@H](/C(=C/C=C/3\C(=C)CC[C@@H](C3)O)/CCC2)CC1)C)C)(C)C)C4OC(C(O)=O)C(C(C4O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C33H52O8

> <Major_Isotope_Mass>
576.366218624

> <ALogP>
-0.31690000000000496

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00612

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Calcifediol

> <Precursor_SMILES>
[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](C)CCCC(C)(C)O

> <Precursor_InChI>
InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1

> <Precursor_InChIKey>
JWUBBDSIWDLEOM-DTOXIADCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
400.3341

$$$$
BTM00613
  CDK     09212211122D

 41 44  0  0  1  0  0  0  0  0999 V2000
    4.5659   -6.3188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510   -6.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5858   -4.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182   -4.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529   -2.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0089    5.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879    5.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021    7.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2955    8.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957    7.4863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6024    5.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8924    8.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487   -2.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830   -3.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5186   -6.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0005   -7.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2492   14.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592   12.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9652   11.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5632   12.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734   10.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8879    9.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1734   10.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4777    9.7528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1617   12.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4533   12.7794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8487   12.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8349   14.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 19  1  0  0  0  0 
 18 20  1  1  0  0  0 
 10 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  8 23  1  0  0  0  0 
  9 24  1  6  0  0  0 
 24 25  1  0  0  0  0 
  7 25  1  6  0  0  0 
  8 26  1  6  0  0  0 
  6 27  1  1  0  0  0 
  2 28  1  0  0  0  0 
  2 29  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 20  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 38 40  1  0  0  0  0 
 33 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C33H52O8/c1-19-10-13-23(40-31-28(36)26(34)27(35)29(41-31)30(37)38)18-22(19)12-11-21-9-7-17-33(5)24(14-15-25(21)33)20(2)8-6-16-32(3,4)39/h11-12,20,23-29,31,34-36,39H,1,6-10,13-18H2,2-5H3,(H,37,38)/b21-11+,22-12-/t20-,23+,24-,25+,26?,27?,28?,29?,31?,33-/m1/s1

> <InChIKey>
RYOQRDXVFJRWFJ-AHYWSSLSSA-N

> <SMILES>
OC(CCC[C@H]([C@@H]1[C@@]2([C@H](/C(=C/C=C/3\C(=C)CC[C@@H](C3)OC4OC(C(O)=O)C(C(C4O)O)O)/CCC2)CC1)C)C)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C33H52O8

> <Major_Isotope_Mass>
576.366218624

> <ALogP>
-0.31690000000000496

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00613

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Calcifediol

> <Precursor_SMILES>
[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](C)CCCC(C)(C)O

> <Precursor_InChI>
InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1

> <Precursor_InChIKey>
JWUBBDSIWDLEOM-DTOXIADCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
400.3341

$$$$
BTM00614
  CDK     09212211122D

 33 35  0  0  1  0  0  0  0  0999 V2000
    4.5659   -6.3188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510   -6.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5858   -4.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182   -4.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529   -2.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0089    5.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879    5.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021    7.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2955    8.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957    7.4863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6024    5.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8924    8.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487   -2.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830   -3.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5186   -6.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0005   -7.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1846   10.4942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8879    9.7402    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4115    9.4753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3706   11.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 19  1  0  0  0  0 
 18 20  1  1  0  0  0 
 10 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  8 23  1  0  0  0  0 
  9 24  1  6  0  0  0 
 24 25  1  0  0  0  0 
  7 25  1  6  0  0  0 
  8 26  1  6  0  0  0 
  6 27  1  1  0  0  0 
  2 28  1  0  0  0  0 
  2 29  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  2  0  0  0  0 
 31 20  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C27H44O5S/c1-19-10-13-23(32-33(29,30)31)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)28/h11-12,20,23-25,28H,1,6-10,13-18H2,2-5H3,(H,29,30,31)/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1

> <InChIKey>
ABCWYYHMKLOVPI-DTOXIADCSA-N

> <SMILES>
OC(CCC[C@H]([C@@H]1[C@@]2([C@H](/C(=C/C=C/3\C(=C)CC[C@@H](C3)OS(O)(=O)=O)/CCC2)CC1)C)C)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C27H44O5S

> <Major_Isotope_Mass>
480.29094550799994

> <ALogP>
1.2789999999999981

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00614

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Calcifediol

> <Precursor_SMILES>
[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](C)CCCC(C)(C)O

> <Precursor_InChI>
InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1

> <Precursor_InChIKey>
JWUBBDSIWDLEOM-DTOXIADCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
400.3341

$$$$
BTM00615
  CDK     09212211122D

 39 42  0  0  1  0  0  0  0  0999 V2000
    3.1158   -5.4880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182   -4.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5858   -4.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529   -2.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0090    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899    5.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0090    7.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2899    8.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6090    7.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6090    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9080    8.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487   -2.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830   -3.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5320   14.2604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5268   12.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8232   12.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2252   12.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2198   10.5140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9077    9.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6198   10.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3179    9.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6266   12.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3326   12.7812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9373   12.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9463   14.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  5  4  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 18 20  1  1  0  0  0 
  9 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  7 23  1  0  0  0  0 
  8 24  1  6  0  0  0 
 24 25  1  0  0  0  0 
  6 25  1  6  0  0  0 
  7 26  1  6  0  0  0 
  5 27  1  1  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 20  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  1  0  0  0  0 
 31 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C29H42O10/c1-14(11-22(31)32)19-8-9-20-16(5-4-10-29(19,20)3)6-7-17-12-18(13-21(30)15(17)2)38-28-25(35)23(33)24(34)26(39-28)27(36)37/h6-7,14,18-21,23-26,28,30,33-35H,2,4-5,8-13H2,1,3H3,(H,31,32)(H,36,37)/b16-6+,17-7-/t14-,18-,19-,20+,21+,23?,24?,25?,26?,28?,29-/m1/s1

> <InChIKey>
SKFQIDGSXARFNN-AIPMGMRRSA-N

> <SMILES>
O=C(O)C[C@H]([C@@H]1[C@@]2([C@H](/C(=C/C=C/3\C(=C)[C@@H](O)C[C@@H](C3)OC4OC(C(O)=O)C(C(C4O)O)O)/CCC2)CC1)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C29H42O10

> <Major_Isotope_Mass>
550.277797544

> <ALogP>
-1.4519999999999988

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00615

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Calcitroic acid

> <Precursor_SMILES>
[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC(O)=O

> <Precursor_InChI>
InChI=1S/C23H34O4/c1-14(11-22(26)27)19-8-9-20-16(5-4-10-23(19,20)3)6-7-17-12-18(24)13-21(25)15(17)2/h6-7,14,18-21,24-25H,2,4-5,8-13H2,1,3H3,(H,26,27)/b16-6+,17-7-/t14-,18-,19-,20+,21+,23-/m1/s1

> <Precursor_InChIKey>
MBLYZRMZFUWLOZ-ZTIKAOTBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
374.2457

$$$$
BTM00616
  CDK     09212211122D

 39 42  0  0  1  0  0  0  0  0999 V2000
    3.1158   -5.4880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182   -4.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5858   -4.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529   -2.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0090    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899    5.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0090    7.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2899    8.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6090    7.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6090    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9080    8.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487   -2.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830   -3.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3361   14.2595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3304   12.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6266   12.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0285   12.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0226   10.5136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2896    9.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5773   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795    9.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5700   12.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8638   12.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591   12.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496   14.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  5  4  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 18 20  1  1  0  0  0 
  9 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  7 23  1  0  0  0  0 
  8 24  1  6  0  0  0 
 24 25  1  0  0  0  0 
  6 25  1  6  0  0  0 
  7 26  1  6  0  0  0 
  5 27  1  1  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 16  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  1  0  0  0  0 
 31 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C29H42O10/c1-14(11-22(31)32)19-8-9-20-16(5-4-10-29(19,20)3)6-7-17-12-18(30)13-21(15(17)2)38-28-25(35)23(33)24(34)26(39-28)27(36)37/h6-7,14,18-21,23-26,28,30,33-35H,2,4-5,8-13H2,1,3H3,(H,31,32)(H,36,37)/b16-6+,17-7-/t14-,18-,19-,20+,21+,23?,24?,25?,26?,28?,29-/m1/s1

> <InChIKey>
BFDJRELAQJPDNX-AIPMGMRRSA-N

> <SMILES>
O=C(O)C[C@H]([C@@H]1[C@@]2([C@H](/C(=C/C=C/3\C(=C)[C@@H](OC4OC(C(O)=O)C(C(C4O)O)O)C[C@@H](C3)O)/CCC2)CC1)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C29H42O10

> <Major_Isotope_Mass>
550.277797544

> <ALogP>
-1.4519999999999988

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00616

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Calcitroic acid

> <Precursor_SMILES>
[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC(O)=O

> <Precursor_InChI>
InChI=1S/C23H34O4/c1-14(11-22(26)27)19-8-9-20-16(5-4-10-23(19,20)3)6-7-17-12-18(24)13-21(25)15(17)2/h6-7,14,18-21,24-25H,2,4-5,8-13H2,1,3H3,(H,26,27)/b16-6+,17-7-/t14-,18-,19-,20+,21+,23-/m1/s1

> <Precursor_InChIKey>
MBLYZRMZFUWLOZ-ZTIKAOTBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
374.2457

$$$$
BTM00617
  CDK     09212211122D

 39 42  0  0  1  0  0  0  0  0999 V2000
    3.1158   -5.4880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182   -4.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5858   -4.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529   -2.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0090    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899    5.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0090    7.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2899    8.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6090    7.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6090    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9080    8.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487   -2.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830   -3.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510   -6.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0405   -7.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5006   -8.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9574   -8.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4138  -10.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9735   -7.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4390   -8.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5078   -6.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5146   -5.3093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4943   -9.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544  -11.2097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0278   -9.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  5  4  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 18 20  1  1  0  0  0 
  9 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  7 23  1  0  0  0  0 
  8 24  1  6  0  0  0 
 24 25  1  0  0  0  0 
  6 25  1  6  0  0  0 
  7 26  1  6  0  0  0 
  5 27  1  1  0  0  0 
 28  3  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 30 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C29H42O10/c1-14(11-22(32)38-28-25(35)23(33)24(34)26(39-28)27(36)37)19-8-9-20-16(5-4-10-29(19,20)3)6-7-17-12-18(30)13-21(31)15(17)2/h6-7,14,18-21,23-26,28,30-31,33-35H,2,4-5,8-13H2,1,3H3,(H,36,37)/b16-6+,17-7-/t14-,18-,19-,20+,21+,23?,24?,25?,26?,28?,29-/m1/s1

> <InChIKey>
ONPHOZIBZMCWSE-AIPMGMRRSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C[C@H]([C@@H]2[C@@]3([C@H](/C(=C/C=C/4\C(=C)[C@@H](O)C[C@@H](C4)O)/CCC3)CC2)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C29H42O10

> <Major_Isotope_Mass>
550.277797544

> <ALogP>
-1.6094999999999986

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00617

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Calcitroic acid

> <Precursor_SMILES>
[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC(O)=O

> <Precursor_InChI>
InChI=1S/C23H34O4/c1-14(11-22(26)27)19-8-9-20-16(5-4-10-23(19,20)3)6-7-17-12-18(24)13-21(25)15(17)2/h6-7,14,18-21,24-25H,2,4-5,8-13H2,1,3H3,(H,26,27)/b16-6+,17-7-/t14-,18-,19-,20+,21+,23-/m1/s1

> <Precursor_InChIKey>
MBLYZRMZFUWLOZ-ZTIKAOTBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
374.2457

$$$$
BTM00618
  CDK     09212211122D

 31 33  0  0  1  0  0  0  0  0999 V2000
    3.1158   -5.4880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182   -4.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5858   -4.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529   -2.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0090    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899    5.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0090    7.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2899    8.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6090    7.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6090    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9080    8.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487   -2.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830   -3.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2066   10.5004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9077    9.7502    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3945   11.1597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4305    9.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  5  4  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 18 20  1  1  0  0  0 
  9 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  7 23  1  0  0  0  0 
  8 24  1  6  0  0  0 
 24 25  1  0  0  0  0 
  6 25  1  6  0  0  0 
  7 26  1  6  0  0  0 
  5 27  1  1  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  2  0  0  0  0 
 29 20  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C23H34O7S/c1-14(11-22(25)26)19-8-9-20-16(5-4-10-23(19,20)3)6-7-17-12-18(30-31(27,28)29)13-21(24)15(17)2/h6-7,14,18-21,24H,2,4-5,8-13H2,1,3H3,(H,25,26)(H,27,28,29)/b16-6+,17-7-/t14-,18-,19-,20+,21+,23-/m1/s1

> <InChIKey>
BCKZDLRQQLVTMP-ZTIKAOTBSA-N

> <SMILES>
O=C(O)C[C@H]([C@@H]1[C@@]2([C@H](/C(=C/C=C/3\C(=C)[C@@H](O)C[C@@H](C3)OS(O)(=O)=O)/CCC2)CC1)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C23H34O7S

> <Major_Isotope_Mass>
454.202524428

> <ALogP>
0.14389999999999908

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00618

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Calcitroic acid

> <Precursor_SMILES>
[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC(O)=O

> <Precursor_InChI>
InChI=1S/C23H34O4/c1-14(11-22(26)27)19-8-9-20-16(5-4-10-23(19,20)3)6-7-17-12-18(24)13-21(25)15(17)2/h6-7,14,18-21,24-25H,2,4-5,8-13H2,1,3H3,(H,26,27)/b16-6+,17-7-/t14-,18-,19-,20+,21+,23-/m1/s1

> <Precursor_InChIKey>
MBLYZRMZFUWLOZ-ZTIKAOTBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
374.2457

$$$$
BTM00619
  CDK     09212211122D

 31 33  0  0  1  0  0  0  0  0999 V2000
    3.1158   -5.4880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182   -4.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5858   -4.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529   -2.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0090    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899    5.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0090    7.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2899    8.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6090    7.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6090    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9080    8.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487   -2.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830   -3.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5886   10.5004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2896    9.7502    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875    9.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2236   11.1597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  5  4  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 18 20  1  1  0  0  0 
  9 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  7 23  1  0  0  0  0 
  8 24  1  6  0  0  0 
 24 25  1  0  0  0  0 
  6 25  1  6  0  0  0 
  7 26  1  6  0  0  0 
  5 27  1  1  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  2  0  0  0  0 
 29 16  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C23H34O7S/c1-14(11-22(25)26)19-8-9-20-16(5-4-10-23(19,20)3)6-7-17-12-18(24)13-21(15(17)2)30-31(27,28)29/h6-7,14,18-21,24H,2,4-5,8-13H2,1,3H3,(H,25,26)(H,27,28,29)/b16-6+,17-7-/t14-,18-,19-,20+,21+,23-/m1/s1

> <InChIKey>
HYOVERJHBHYLLR-ZTIKAOTBSA-N

> <SMILES>
O=C(O)C[C@H]([C@@H]1[C@@]2([C@H](/C(=C/C=C/3\C(=C)[C@@H](OS(O)(=O)=O)C[C@@H](C3)O)/CCC2)CC1)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C23H34O7S

> <Major_Isotope_Mass>
454.20252442799995

> <ALogP>
0.14389999999999908

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00619

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Calcitroic acid

> <Precursor_SMILES>
[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC(O)=O

> <Precursor_InChI>
InChI=1S/C23H34O4/c1-14(11-22(26)27)19-8-9-20-16(5-4-10-23(19,20)3)6-7-17-12-18(24)13-21(25)15(17)2/h6-7,14,18-21,24-25H,2,4-5,8-13H2,1,3H3,(H,26,27)/b16-6+,17-7-/t14-,18-,19-,20+,21+,23-/m1/s1

> <Precursor_InChIKey>
MBLYZRMZFUWLOZ-ZTIKAOTBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
374.2457

$$$$
BTM00620
  CDK     09212211122D

 31 33  0  0  1  0  0  0  0  0999 V2000
    3.1158   -5.4880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182   -4.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529   -2.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0090    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899    5.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0090    7.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2899    8.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6090    7.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6090    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9080    8.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487   -2.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830   -3.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9839   -7.8443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5186   -6.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5210   -5.3023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510   -6.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5858   -4.6822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 17 19  1  1  0  0  0 
  8 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  6 22  1  0  0  0  0 
  7 23  1  6  0  0  0 
 23 24  1  0  0  0  0 
  5 24  1  6  0  0  0 
  6 25  1  6  0  0  0 
  4 26  1  1  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C25H37NO5/c1-15(11-23(29)26-14-24(30)31)20-8-9-21-17(5-4-10-25(20,21)3)6-7-18-12-19(27)13-22(28)16(18)2/h6-7,15,19-22,27-28H,2,4-5,8-14H2,1,3H3,(H,26,29)(H,30,31)/b17-6+,18-7-/t15-,19-,20-,21+,22+,25-/m1/s1

> <InChIKey>
SACVJTKKVCTWCG-BHRQSFGWSA-N

> <SMILES>
O=C(C[C@H]([C@@H]1[C@@]2([C@H](/C(=C/C=C/3\C(=C)[C@@H](O)C[C@@H](C3)O)/CCC2)CC1)C)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C25H37NO5

> <Major_Isotope_Mass>
431.267173284

> <ALogP>
-0.643899999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00620

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Calcitroic acid

> <Precursor_SMILES>
[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC(O)=O

> <Precursor_InChI>
InChI=1S/C23H34O4/c1-14(11-22(26)27)19-8-9-20-16(5-4-10-23(19,20)3)6-7-17-12-18(24)13-21(25)15(17)2/h6-7,14,18-21,24-25H,2,4-5,8-13H2,1,3H3,(H,26,27)/b16-6+,17-7-/t14-,18-,19-,20+,21+,23-/m1/s1

> <Precursor_InChIKey>
MBLYZRMZFUWLOZ-ZTIKAOTBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
374.2457

$$$$
BTM00621
  CDK     09212211122D

 33 34  0  0  1  0  0  0  0  0999 V2000
   -1.3740    9.4568    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    8.0309    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5594    7.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0251    6.2954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4928    5.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585    4.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4948    7.1020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9908    6.9448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7453    5.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9998    4.3467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453    5.6535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5936    8.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4754    9.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1793    8.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0231    5.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8417    9.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3074   11.1923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3054   12.3085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7751   11.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7771   10.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2408   12.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9997    4.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2497    3.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9997    1.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4897    1.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2362    0.4360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2497    3.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7497    3.0321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4897    4.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2405    5.6557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2495    0.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -0.8610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7495    0.4384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
  8 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  7 14  1  0  0  0  0 
  4 15  1  6  0  0  0 
  1 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  1  0  0  0 
 17 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 22 11  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H28N2O11S2/c1-7(5-32-33-6-8(19)15(25)26)14(24)20-4-2-3-9(20)17(29)31-18-12(23)10(21)11(22)13(30-18)16(27)28/h7-13,18,21-23H,2-6,19H2,1H3,(H,25,26)(H,27,28)/t7-,8+,9+,10?,11?,12?,13?,18?/m1/s1

> <InChIKey>
SMWJPENBYVHMDB-GOUAVHIJSA-N

> <SMILES>
S(SC[C@H](C(=O)N1[C@H](C(=O)OC2OC(C(O)C(O)C2O)C(O)=O)CCC1)C)C[C@H](N)C(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H28N2O11S2

> <Major_Isotope_Mass>
512.113451716

> <ALogP>
-3.045899999999999

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00621

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Captopril-cysteine

> <Precursor_SMILES>
C[C@H](CSSC[C@H](N)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O

> <Precursor_InChI>
InChI=1S/C12H20N2O5S2/c1-7(5-20-21-6-8(13)11(16)17)10(15)14-4-2-3-9(14)12(18)19/h7-9H,2-6,13H2,1H3,(H,16,17)(H,18,19)/t7-,8+,9+/m1/s1

> <Precursor_InChIKey>
NEEBNBLVYKFVTK-VGMNWLOBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
336.0813

$$$$
BTM00622
  CDK     09212211122D

 25 25  0  0  1  0  0  0  0  0999 V2000
   -1.7688   -6.6498    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0693   -7.3973    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3669   -6.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6674   -7.3922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9650   -6.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9620   -5.1397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2655   -7.3871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6376   -6.7706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9494   -5.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8347   -4.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3760   -4.8398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6410   -7.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8910   -9.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4226   -8.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6703   -8.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713   -7.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292   -6.6549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8322   -5.1549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268   -7.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1239   -8.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230   -7.4176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0254   -6.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0283   -5.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7249   -7.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4273   -6.6600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
  8 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  7 14  1  0  0  0  0 
  4 15  1  1  0  0  0 
  1 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  6  0  0  0 
 17 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H23N3O6S2/c1-8(13(21)17-4-2-3-10(17)14(22)23)6-24-25-7-9(15)12(20)16-5-11(18)19/h8-10H,2-7,15H2,1H3,(H,16,20)(H,18,19)(H,22,23)/t8-,9+,10+/m1/s1

> <InChIKey>
UQPJOTOEEKAHRV-UTLUCORTSA-N

> <SMILES>
S(SC[C@H](C(=O)N1[C@H](C(=O)O)CCC1)C)C[C@H](N)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H23N3O6S2

> <Major_Isotope_Mass>
393.102827456

> <ALogP>
-2.0803000000000007

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00622

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Captopril-cysteine

> <Precursor_SMILES>
C[C@H](CSSC[C@H](N)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O

> <Precursor_InChI>
InChI=1S/C12H20N2O5S2/c1-7(5-20-21-6-8(13)11(16)17)10(15)14-4-2-3-9(14)12(18)19/h7-9H,2-6,13H2,1H3,(H,16,17)(H,18,19)/t7-,8+,9+/m1/s1

> <Precursor_InChIKey>
NEEBNBLVYKFVTK-VGMNWLOBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
336.0813

$$$$
BTM00623
  CDK     09212211122D

 25 25  0  0  1  0  0  0  0  0999 V2000
    3.9720   -5.8468    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6715   -6.5943    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3739   -5.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734   -6.5892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2242   -5.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2212   -4.3367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5247   -6.5841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968   -5.9676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2086   -4.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0939   -3.4967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9002   -7.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1502   -8.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -8.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705   -8.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2695   -6.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5700   -5.8519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5730   -4.3519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8676   -6.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8647   -8.1044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1681   -5.8570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6854   -0.6388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3736   -2.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4883   -3.1097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9470   -2.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6352   -4.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  9 10  2  0  0  0  0 
  8 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  7 13  1  0  0  0  0 
  4 14  1  1  0  0  0 
  1 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 16 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25  9  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H23N3O6S2/c1-8(6-24-25-7-9(15)14(22)23)13(21)17-4-2-3-10(17)12(20)16-5-11(18)19/h8-10H,2-7,15H2,1H3,(H,16,20)(H,18,19)(H,22,23)/t8-,9+,10+/m1/s1

> <InChIKey>
VXUVLTBJBKXNEE-UTLUCORTSA-N

> <SMILES>
S(SC[C@H](C(=O)N1[C@H](C(=O)NCC(O)=O)CCC1)C)C[C@H](N)C(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H23N3O6S2

> <Major_Isotope_Mass>
393.102827456

> <ALogP>
-2.0803000000000007

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00623

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Captopril-cysteine

> <Precursor_SMILES>
C[C@H](CSSC[C@H](N)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O

> <Precursor_InChI>
InChI=1S/C12H20N2O5S2/c1-7(5-20-21-6-8(13)11(16)17)10(15)14-4-2-3-9(14)12(18)19/h7-9H,2-6,13H2,1H3,(H,16,17)(H,18,19)/t7-,8+,9+/m1/s1

> <Precursor_InChIKey>
NEEBNBLVYKFVTK-VGMNWLOBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
336.0813

$$$$
BTM00624
  CDK     09212211122D

 40 44  0  0  1  0  0  0  0  0999 V2000
    8.4781    4.6062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4758    5.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9410    7.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0082    5.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5429    3.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753    3.6760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6100    2.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1800    1.7900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1800    0.2900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8800   -0.4600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8800   -1.9600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1789   -2.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200   -2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -1.9600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0200   -2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3200   -1.9600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6189   -2.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3200   -0.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -0.4600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4200    0.2900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4200    1.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8800    2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200    1.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    1.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    3.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0730    4.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2167   -4.2012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2109   -2.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5266   -1.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8305   -2.6751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5134   -0.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8079    0.3299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2206    0.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9236   -0.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9181   -1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2154    1.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5119    2.5673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9138    2.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  0  0  0  0 
  7  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10  9  1  6  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  6  0  0  0 
 11 13  1  0  0  0  0 
 14 13  1  6  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 10 21  1  0  0  0  0 
 21 22  1  1  0  0  0 
 22 23  1  0  0  0  0 
  8 23  1  0  0  0  0 
 20 24  1  1  0  0  0 
  9 25  1  1  0  0  0 
 25 26  1  0  0  0  0 
  7 26  1  1  0  0  0 
  8 27  1  1  0  0  0 
  6 28  1  6  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 30 37  1  0  0  0  0 
 37 17  1  0  0  0  0 
 35 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 38 40  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C30H48O10/c1-14(4-7-21(32)33)17-5-6-18-22-19(9-11-30(17,18)3)29(2)10-8-16(12-15(29)13-20(22)31)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-20,22-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/t14-,15+,16-,17-,18+,19+,20-,22+,23?,24?,25?,26?,28?,29+,30-/m1/s1

> <InChIKey>
GDNGOAUIUTXUES-IQMUYDQMSA-N

> <SMILES>
O=C(O)CC[C@H]([C@@H]1[C@@]2([C@H]([C@@H]3[C@H](O)C[C@@H]4C[C@H](OC5OC(C(C(C5O)O)O)C(O)=O)CC[C@@]4([C@H]3CC2)C)CC1)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C30H48O10

> <Major_Isotope_Mass>
568.324747736

> <ALogP>
-1.537999999999997

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00624

> <Reaction>
3-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0157

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Chenodeoxycholic acid

> <Precursor_SMILES>
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <Precursor_InChI>
InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1

> <Precursor_InChIKey>
RUDATBOHQWOJDD-BSWAIDMHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
392.2926

$$$$
BTM00625
  CDK     09212211122D

 40 44  0  0  1  0  0  0  0  0999 V2000
    8.4781    4.6062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4758    5.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9410    7.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0082    5.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5429    3.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753    3.6760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6100    2.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1800    1.7900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1800    0.2900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8800   -0.4600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8800   -1.9600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1789   -2.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200   -2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -1.9600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0200   -2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3200   -1.9600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6189   -2.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3200   -0.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -0.4600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4200    0.2900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4200    1.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8800    2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200    1.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    1.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    3.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0730    4.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7685   -4.2153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4664   -4.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4590   -6.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528   -7.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1482   -7.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1387   -8.7241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8605   -6.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8664   -4.9736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1787   -4.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4414   -7.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4470   -8.7195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376   -6.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  0  0  0  0 
  7  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10  9  1  6  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  6  0  0  0 
 11 13  1  0  0  0  0 
 14 13  1  6  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 10 21  1  0  0  0  0 
 21 22  1  1  0  0  0 
 22 23  1  0  0  0  0 
  8 23  1  0  0  0  0 
 20 24  1  1  0  0  0 
  9 25  1  1  0  0  0 
 25 26  1  0  0  0  0 
  7 26  1  1  0  0  0 
  8 27  1  1  0  0  0 
  6 28  1  6  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 30 37  1  0  0  0  0 
 37 12  1  0  0  0  0 
 35 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 38 40  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C30H48O10/c1-14(4-7-21(32)33)17-5-6-18-22-19(9-11-30(17,18)3)29(2)10-8-16(31)12-15(29)13-20(22)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-20,22-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/t14-,15+,16-,17-,18+,19+,20-,22+,23?,24?,25?,26?,28?,29+,30-/m1/s1

> <InChIKey>
DWHJEDOSIFNCDJ-IQMUYDQMSA-N

> <SMILES>
O=C(O)CC[C@H]([C@@H]1[C@@]2([C@H]([C@@H]3[C@H](OC4OC(C(C(C4O)O)O)C(O)=O)C[C@@H]5C[C@H](O)CC[C@@]5([C@H]3CC2)C)CC1)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C30H48O10

> <Major_Isotope_Mass>
568.3247477360001

> <ALogP>
-1.537999999999997

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00625

> <Reaction>
7-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0161

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Chenodeoxycholic acid

> <Precursor_SMILES>
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <Precursor_InChI>
InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1

> <Precursor_InChIKey>
RUDATBOHQWOJDD-BSWAIDMHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
392.2926

$$$$
BTM00626
  CDK     09212211122D

 40 44  0  0  1  0  0  0  0  0999 V2000
    8.4781    4.6062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4758    5.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9410    7.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0082    5.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5429    3.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753    3.6760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6100    2.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1800    1.7900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1800    0.2900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8800   -0.4600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8800   -1.9600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1789   -2.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200   -2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -1.9600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0200   -2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3200   -1.9600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6189   -2.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3200   -0.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -0.4600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4200    0.2900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4200    1.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8800    2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200    1.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    1.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    3.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0730    4.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8779    9.9931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8757    8.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3674    9.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8423   10.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3637    8.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8331    8.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8966    6.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4270    6.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4086    7.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8949    5.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3636    5.8222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4245    4.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  0  0  0  0 
  7  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10  9  1  6  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  6  0  0  0 
 11 13  1  0  0  0  0 
 14 13  1  6  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 10 21  1  0  0  0  0 
 21 22  1  1  0  0  0 
 22 23  1  0  0  0  0 
  8 23  1  0  0  0  0 
 20 24  1  1  0  0  0 
  9 25  1  1  0  0  0 
 25 26  1  0  0  0  0 
  7 26  1  1  0  0  0 
  8 27  1  1  0  0  0 
  6 28  1  6  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 30 37  1  0  0  0  0 
 37  3  1  0  0  0  0 
 35 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 38 40  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C30H48O10/c1-14(4-7-21(33)39-28-25(36)23(34)24(35)26(40-28)27(37)38)17-5-6-18-22-19(9-11-30(17,18)3)29(2)10-8-16(31)12-15(29)13-20(22)32/h14-20,22-26,28,31-32,34-36H,4-13H2,1-3H3,(H,37,38)/t14-,15+,16-,17-,18+,19+,20-,22+,23?,24?,25?,26?,28?,29+,30-/m1/s1

> <InChIKey>
ZTJBLIAPAIPNJE-IQMUYDQMSA-N

> <SMILES>
O=C(OC1OC(C(C(C1O)O)O)C(O)=O)CC[C@H]([C@@H]2[C@@]3([C@H]([C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@@]5([C@H]4CC3)C)CC2)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C30H48O10

> <Major_Isotope_Mass>
568.324747736

> <ALogP>
-1.6954999999999967

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00626

> <Reaction>
Bile acid C24 acyl glucuronidation

> <Reaction_ID>
BTMR1275

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Chenodeoxycholic acid

> <Precursor_SMILES>
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <Precursor_InChI>
InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1

> <Precursor_InChIKey>
RUDATBOHQWOJDD-BSWAIDMHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
392.2926

$$$$
BTM00627
  CDK     09212211122D

 32 35  0  0  1  0  0  0  0  0999 V2000
    8.4781    4.6062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4758    5.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9410    7.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0082    5.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5429    3.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753    3.6760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6100    2.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1800    1.7900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1800    0.2900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8800   -0.4600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8800   -1.9600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1789   -2.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200   -2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -1.9600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0200   -2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3200   -1.9600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6189   -2.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3200   -0.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -0.4600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4200    0.2900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4200    1.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8800    2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200    1.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    1.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    3.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0730    4.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2170   -2.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9181   -1.9604    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9541   -0.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8824   -0.8115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  0  0  0  0 
  7  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10  9  1  6  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  6  0  0  0 
 11 13  1  0  0  0  0 
 14 13  1  6  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 10 21  1  0  0  0  0 
 21 22  1  1  0  0  0 
 22 23  1  0  0  0  0 
  8 23  1  0  0  0  0 
 20 24  1  1  0  0  0 
  9 25  1  1  0  0  0 
 25 26  1  0  0  0  0 
  7 26  1  1  0  0  0 
  8 27  1  1  0  0  0 
  6 28  1  6  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  2  0  0  0  0 
 30 17  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H40O7S/c1-14(4-7-21(26)27)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(31-32(28,29)30)12-15(23)13-20(22)25/h14-20,22,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1

> <InChIKey>
WHMOBEGYTDWMIG-BSWAIDMHSA-N

> <SMILES>
O=C(O)CC[C@H]([C@@H]1[C@@]2([C@H]([C@@H]3[C@H](O)C[C@@H]4C[C@H](OS(O)(=O)=O)CC[C@@]4([C@H]3CC2)C)CC1)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H40O7S

> <Major_Isotope_Mass>
472.24947462

> <ALogP>
0.05789999999999207

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00627

> <Reaction>
3-OH-Sulfation of sterol

> <Reaction_ID>
BTMR0503

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Chenodeoxycholic acid

> <Precursor_SMILES>
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <Precursor_InChI>
InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1

> <Precursor_InChIKey>
RUDATBOHQWOJDD-BSWAIDMHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
392.2926

$$$$
BTM00628
  CDK     09212211122D

 32 35  0  0  1  0  0  0  0  0999 V2000
    8.4781    4.6062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4758    5.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9410    7.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0082    5.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5429    3.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753    3.6760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6100    2.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1800    1.7900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1800    0.2900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8800   -0.4600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8800   -1.9600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1789   -2.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200   -2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -1.9600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0200   -2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3200   -1.9600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6189   -2.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3200   -0.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -0.4600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4200    0.2900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4200    1.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8800    2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200    1.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    1.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    3.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0730    4.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4776   -4.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1787   -4.2102    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015   -3.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6654   -5.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  0  0  0  0 
  7  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10  9  1  6  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  6  0  0  0 
 11 13  1  0  0  0  0 
 14 13  1  6  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 10 21  1  0  0  0  0 
 21 22  1  1  0  0  0 
 22 23  1  0  0  0  0 
  8 23  1  0  0  0  0 
 20 24  1  1  0  0  0 
  9 25  1  1  0  0  0 
 25 26  1  0  0  0  0 
  7 26  1  1  0  0  0 
  8 27  1  1  0  0  0 
  6 28  1  6  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  2  0  0  0  0 
 30 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H40O7S/c1-14(4-7-21(26)27)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)31-32(28,29)30/h14-20,22,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1

> <InChIKey>
DPVCTIYTPXYDMQ-BSWAIDMHSA-N

> <SMILES>
O=C(O)CC[C@H]([C@@H]1[C@@]2([C@H]([C@@H]3[C@H](OS(O)(=O)=O)C[C@@H]4C[C@H](O)CC[C@@]4([C@H]3CC2)C)CC1)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H40O7S

> <Major_Isotope_Mass>
472.24947462

> <ALogP>
0.05789999999999207

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00628

> <Reaction>
7-OH-Sulfation of sterol

> <Reaction_ID>
BTMR0504

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Chenodeoxycholic acid

> <Precursor_SMILES>
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <Precursor_InChI>
InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1

> <Precursor_InChIKey>
RUDATBOHQWOJDD-BSWAIDMHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
392.2926

$$$$
BTM00629
  CDK     09212211122D

 32 35  0  0  1  0  0  0  0  0999 V2000
    8.4781    4.6062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4758    5.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0082    5.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5429    3.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753    3.6760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6100    2.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1800    1.7900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1800    0.2900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8800   -0.4600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8800   -1.9600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1789   -2.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200   -2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -1.9600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0200   -2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3200   -1.9600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6189   -2.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3200   -0.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -0.4600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4200    0.2900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4200    1.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8800    2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200    1.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    1.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    3.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0730    4.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3415    9.1943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8739    8.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8716   10.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4086    7.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9410    7.1482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5  4  1  0  0  0  0 
  6  5  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9  8  1  6  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 13 12  1  6  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 20  1  0  0  0  0 
 20 21  1  1  0  0  0 
 21 22  1  0  0  0  0 
  7 22  1  0  0  0  0 
 19 23  1  1  0  0  0 
  8 24  1  1  0  0  0 
 24 25  1  0  0  0  0 
  6 25  1  1  0  0  0 
  7 26  1  1  0  0  0 
  5 27  1  6  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1

> <InChIKey>
GHCZAUBVMUEKKP-GYPHWSFCSA-N

> <SMILES>
O=C(CC[C@H]([C@@H]1[C@@]2([C@H]([C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@@]4([C@H]3CC2)C)CC1)C)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H43NO5

> <Major_Isotope_Mass>
449.314123476

> <ALogP>
-0.7299000000000022

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00629

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Chenodeoxycholic acid

> <Precursor_SMILES>
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <Precursor_InChI>
InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1

> <Precursor_InChIKey>
RUDATBOHQWOJDD-BSWAIDMHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
392.2926

$$$$
BTM00630
  CDK     09212211122D

 40 44  0  0  1  0  0  0  0  0999 V2000
   -5.4977   -2.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -2.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8900   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100   -0.5600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2800    0.1600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2800    1.6300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7100    2.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1909    3.5108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6618    3.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1427    5.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6137    5.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0946    6.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5655    7.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1046    8.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2009    4.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5500    0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507    3.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200    1.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200    0.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6200   -0.5600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6125    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9051   -4.3424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2058   -5.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2101   -6.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9148   -7.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5195   -7.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5260   -8.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8087   -6.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8057   -5.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4950   -4.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1090   -7.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1117   -8.8569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4067   -6.6045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  7  6  1  6  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 11 18  1  6  0  0  0 
 10 19  1  1  0  0  0 
 19 20  1  0  0  0  0 
  8 20  1  1  0  0  0 
  9 21  1  1  0  0  0 
  9 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 24 23  1  1  0  0  0 
  7 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25  4  1  0  0  0  0 
 25 26  1  1  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
  2 28  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 30 37  1  0  0  0  0 
 37  1  1  0  0  0  0 
 35 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 38 40  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C33H54O7/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(13-15-32(20,4)25(22)14-16-33(23,24)5)39-31-28(36)26(34)27(35)29(40-31)30(37)38/h9,18-19,21-29,31,34-36H,6-8,10-17H2,1-5H3,(H,37,38)/t19-,21+,22+,23-,24+,25+,26?,27?,28?,29?,31?,32+,33-/m1/s1

> <InChIKey>
IJLBJBCDNYOWPJ-XWZCAADDSA-N

> <SMILES>
O([C@@H]1CC2=CC[C@H]3[C@H]4[C@]([C@@H]([C@@H](CCCC(C)C)C)CC4)(C)CC[C@@H]3[C@@]2(C)CC1)C5OC(C(C(C5O)O)O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C33H54O7

> <Major_Isotope_Mass>
562.386954068

> <ALogP>
-0.08989999999999843

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00630

> <Reaction>
3-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0157

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Cholesterol

> <Precursor_SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C

> <Precursor_InChI>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1

> <Precursor_InChIKey>
HVYWMOMLDIMFJA-DPAQBDIFSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
386.3548

$$$$
BTM00631
  CDK     09212211122D

 32 35  0  0  1  0  0  0  0  0999 V2000
   -5.4977   -2.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -2.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8900   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100   -0.5600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2800    0.1600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2800    1.6300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7100    2.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1909    3.5108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6618    3.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1427    5.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6137    5.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0946    6.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5655    7.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1046    8.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2009    4.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5500    0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507    3.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200    1.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200    0.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6200   -0.5600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6125    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7926   -5.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4950   -4.3424    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9794   -5.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0182   -4.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  7  6  1  6  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 11 18  1  6  0  0  0 
 10 19  1  1  0  0  0 
 19 20  1  0  0  0  0 
  8 20  1  1  0  0  0 
  9 21  1  1  0  0  0 
  9 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 24 23  1  1  0  0  0 
  7 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25  4  1  0  0  0  0 
 25 26  1  1  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
  2 28  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  2  0  0  0  0 
 30  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1

> <InChIKey>
BHYOQNUELFTYRT-DPAQBDIFSA-N

> <SMILES>
O([C@@H]1CC2=CC[C@H]3[C@H]4[C@]([C@@H]([C@@H](CCCC(C)C)C)CC4)(C)CC[C@@H]3[C@@]2(C)CC1)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C27H46O4S

> <Major_Isotope_Mass>
466.31168095199996

> <ALogP>
1.5060000000000011

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00631

> <Reaction>
3-OH-Sulfation of sterol

> <Reaction_ID>
BTMR0503

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Cholesterol

> <Precursor_SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C

> <Precursor_InChI>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1

> <Precursor_InChIKey>
HVYWMOMLDIMFJA-DPAQBDIFSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
386.3548

$$$$
BTM00632
  CDK     09212211122D

 41 45  0  0  1  0  0  0  0  0999 V2000
    8.4152    4.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4116    5.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8751    6.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9443    5.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4808    3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136    3.5066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5500    2.0800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1200    1.6100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8300    2.3600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8325    3.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    1.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    0.1100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7700   -0.6400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7700   -2.1400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0700   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -2.1400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6689   -2.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700    0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300   -2.1400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8300   -0.6400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1200    0.1100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5500   -0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289   -2.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765    3.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    4.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2667   -4.3812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2609   -2.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5766   -2.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8805   -2.8551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5634   -0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8579    0.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2706    0.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9736   -0.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9681   -2.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2654    1.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5619    2.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9638    2.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  0  0  0  0 
  7  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 12 11  1  1  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 19  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 12  1  6  0  0  0 
 22 23  1  0  0  0  0 
  8 23  1  0  0  0  0 
 23 24  1  1  0  0  0 
 24 25  1  0  0  0  0 
  7 25  1  1  0  0  0 
 21 26  1  6  0  0  0 
 13 27  1  1  0  0  0 
  8 28  1  1  0  0  0 
  6 29  1  6  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 31 38  1  0  0  0  0 
 38 17  1  0  0  0  0 
 36 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C30H48O11/c1-13(4-7-21(33)34)16-5-6-17-22-18(12-20(32)30(16,17)3)29(2)9-8-15(10-14(29)11-19(22)31)40-28-25(37)23(35)24(36)26(41-28)27(38)39/h13-20,22-26,28,31-32,35-37H,4-12H2,1-3H3,(H,33,34)(H,38,39)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23?,24?,25?,26?,28?,29+,30-/m1/s1

> <InChIKey>
RBLDVEUUCHVWMW-RRKVDEBASA-N

> <SMILES>
O=C(O)CC[C@H]([C@@H]1[C@]2([C@@H](O)C[C@@H]3[C@@]4([C@@H](C[C@H](OC5OC(C(C(C5O)O)O)C(O)=O)CC4)C[C@H]([C@H]3[C@@H]2CC1)O)C)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C30H48O11

> <Major_Isotope_Mass>
584.319662356

> <ALogP>
-2.111099999999997

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00632

> <Reaction>
3-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0157

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Cholic acid

> <Precursor_SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O

> <Precursor_InChI>
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1

> <Precursor_InChIKey>
BHQCQFFYRZLCQQ-OELDTZBJSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
408.2875

$$$$
BTM00633
  CDK     09212211122D

 41 45  0  0  1  0  0  0  0  0999 V2000
    8.4152    4.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4116    5.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8751    6.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9443    5.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4808    3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136    3.5066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5500    2.0800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1200    1.6100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8300    2.3600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8325    3.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    1.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    0.1100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7700   -0.6400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7700   -2.1400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0700   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -2.1400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6689   -2.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700    0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300   -2.1400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8300   -0.6400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1200    0.1100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5500   -0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289   -2.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765    3.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    4.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7185   -4.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4164   -5.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4090   -6.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7028   -7.4220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982   -7.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0887   -8.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8105   -6.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8164   -5.1536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914   -7.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4970   -8.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7876   -6.6446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  0  0  0  0 
  7  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 12 11  1  1  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 19  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 12  1  6  0  0  0 
 22 23  1  0  0  0  0 
  8 23  1  0  0  0  0 
 23 24  1  1  0  0  0 
 24 25  1  0  0  0  0 
  7 25  1  1  0  0  0 
 21 26  1  6  0  0  0 
 13 27  1  1  0  0  0 
  8 28  1  1  0  0  0 
  6 29  1  6  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 31 38  1  0  0  0  0 
 38 26  1  0  0  0  0 
 36 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C30H48O11/c1-13(4-7-21(33)34)16-5-6-17-22-18(12-20(32)30(16,17)3)29(2)9-8-15(31)10-14(29)11-19(22)40-28-25(37)23(35)24(36)26(41-28)27(38)39/h13-20,22-26,28,31-32,35-37H,4-12H2,1-3H3,(H,33,34)(H,38,39)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23?,24?,25?,26?,28?,29+,30-/m1/s1

> <InChIKey>
VMUCGDKPDOFKBM-RRKVDEBASA-N

> <SMILES>
O=C(O)CC[C@H]([C@@H]1[C@]2([C@@H](O)C[C@@H]3[C@@]4([C@@H](C[C@H](O)CC4)C[C@H]([C@H]3[C@@H]2CC1)OC5OC(C(C(C5O)O)O)C(O)=O)C)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C30H48O11

> <Major_Isotope_Mass>
584.319662356

> <ALogP>
-2.111099999999997

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00633

> <Reaction>
7-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0161

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Cholic acid

> <Precursor_SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O

> <Precursor_InChI>
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1

> <Precursor_InChIKey>
BHQCQFFYRZLCQQ-OELDTZBJSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
408.2875

$$$$
BTM00634
  CDK     09212211122D

 41 45  0  0  1  0  0  0  0  0999 V2000
    8.4152    4.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4116    5.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8751    6.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9443    5.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4808    3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136    3.5066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5500    2.0800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1200    1.6100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8300    2.3600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8325    3.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    1.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    0.1100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7700   -0.6400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7700   -2.1400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0700   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -2.1400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6689   -2.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700    0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300   -2.1400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8300   -0.6400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1200    0.1100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5500   -0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289   -2.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765    3.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    4.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8086    9.8295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8077    8.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2990    9.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7722   10.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2966    7.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7658    8.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8313    6.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3621    6.1705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3424    7.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8309    5.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2993    5.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3622    3.9337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  0  0  0  0 
  7  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 12 11  1  1  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 19  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 12  1  6  0  0  0 
 22 23  1  0  0  0  0 
  8 23  1  0  0  0  0 
 23 24  1  1  0  0  0 
 24 25  1  0  0  0  0 
  7 25  1  1  0  0  0 
 21 26  1  6  0  0  0 
 13 27  1  1  0  0  0 
  8 28  1  1  0  0  0 
  6 29  1  6  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 31 38  1  0  0  0  0 
 38  3  1  0  0  0  0 
 36 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C30H48O11/c1-13(4-7-21(34)40-28-25(37)23(35)24(36)26(41-28)27(38)39)16-5-6-17-22-18(12-20(33)30(16,17)3)29(2)9-8-15(31)10-14(29)11-19(22)32/h13-20,22-26,28,31-33,35-37H,4-12H2,1-3H3,(H,38,39)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23?,24?,25?,26?,28?,29+,30-/m1/s1

> <InChIKey>
AIUGVBWFKAVAIZ-RRKVDEBASA-N

> <SMILES>
O=C(OC1OC(C(C(C1O)O)O)C(O)=O)CC[C@H]([C@@H]2[C@]3([C@@H](O)C[C@@H]4[C@@]5([C@@H](C[C@H](O)CC5)C[C@H]([C@H]4[C@@H]3CC2)O)C)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C30H48O11

> <Major_Isotope_Mass>
584.319662356

> <ALogP>
-2.2685999999999975

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00634

> <Reaction>
Bile acid C24 acyl glucuronidation

> <Reaction_ID>
BTMR1275

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Cholic acid

> <Precursor_SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O

> <Precursor_InChI>
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1

> <Precursor_InChIKey>
BHQCQFFYRZLCQQ-OELDTZBJSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
408.2875

$$$$
BTM00635
  CDK     09212211122D

 33 36  0  0  1  0  0  0  0  0999 V2000
    8.4152    4.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4116    5.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8751    6.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9443    5.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4808    3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136    3.5066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5500    2.0800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1200    1.6100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8300    2.3600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8325    3.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    1.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    0.1100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7700   -0.6400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7700   -2.1400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0700   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -2.1400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6689   -2.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700    0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300   -2.1400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8300   -0.6400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1200    0.1100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5500   -0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289   -2.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765    3.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    4.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2670   -2.8906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9681   -2.1404    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0041   -0.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9324   -0.9915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  0  0  0  0 
  7  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 12 11  1  1  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 19  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 12  1  6  0  0  0 
 22 23  1  0  0  0  0 
  8 23  1  0  0  0  0 
 23 24  1  1  0  0  0 
 24 25  1  0  0  0  0 
  7 25  1  1  0  0  0 
 21 26  1  6  0  0  0 
 13 27  1  1  0  0  0 
  8 28  1  1  0  0  0 
  6 29  1  6  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  2  0  0  0  0 
 31 17  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H40O8S/c1-13(4-7-21(27)28)16-5-6-17-22-18(12-20(26)24(16,17)3)23(2)9-8-15(32-33(29,30)31)10-14(23)11-19(22)25/h13-20,22,25-26H,4-12H2,1-3H3,(H,27,28)(H,29,30,31)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1

> <InChIKey>
AUVYDCOKXDDYKR-OELDTZBJSA-N

> <SMILES>
O=C(O)CC[C@H]([C@@H]1[C@]2([C@@H](O)C[C@@H]3[C@@]4([C@@H](C[C@H](OS(O)(=O)=O)CC4)C[C@H]([C@H]3[C@@H]2CC1)O)C)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H40O8S

> <Major_Isotope_Mass>
488.24438924

> <ALogP>
-0.515200000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00635

> <Reaction>
3-OH-Sulfation of sterol

> <Reaction_ID>
BTMR0503

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Cholic acid

> <Precursor_SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O

> <Precursor_InChI>
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1

> <Precursor_InChIKey>
BHQCQFFYRZLCQQ-OELDTZBJSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
408.2875

$$$$
BTM00636
  CDK     09212211122D

 33 36  0  0  1  0  0  0  0  0999 V2000
    8.4152    4.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4116    5.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8751    6.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9443    5.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4808    3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136    3.5066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5500    2.0800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1200    1.6100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8300    2.3600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8325    3.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    1.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    0.1100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7700   -0.6400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7700   -2.1400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0700   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -2.1400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6689   -2.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700    0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300   -2.1400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8300   -0.6400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1200    0.1100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5500   -0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289   -2.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765    3.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    4.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4276   -5.1404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287   -4.3902    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6515   -4.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6154   -5.7997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  0  0  0  0 
  7  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 12 11  1  1  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 19  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 12  1  6  0  0  0 
 22 23  1  0  0  0  0 
  8 23  1  0  0  0  0 
 23 24  1  1  0  0  0 
 24 25  1  0  0  0  0 
  7 25  1  1  0  0  0 
 21 26  1  6  0  0  0 
 13 27  1  1  0  0  0 
  8 28  1  1  0  0  0 
  6 29  1  6  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  2  0  0  0  0 
 31 26  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H40O8S/c1-13(4-7-21(27)28)16-5-6-17-22-18(12-20(26)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)32-33(29,30)31/h13-20,22,25-26H,4-12H2,1-3H3,(H,27,28)(H,29,30,31)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1

> <InChIKey>
RRVLNNMINXAIKC-OELDTZBJSA-N

> <SMILES>
O=C(O)CC[C@H]([C@@H]1[C@]2([C@@H](O)C[C@@H]3[C@@]4([C@@H](C[C@H](O)CC4)C[C@H]([C@H]3[C@@H]2CC1)OS(O)(=O)=O)C)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H40O8S

> <Major_Isotope_Mass>
488.24438924000003

> <ALogP>
-0.515200000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00636

> <Reaction>
7-OH-Sulfation of sterol

> <Reaction_ID>
BTMR0504

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Cholic acid

> <Precursor_SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O

> <Precursor_InChI>
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1

> <Precursor_InChIKey>
BHQCQFFYRZLCQQ-OELDTZBJSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
408.2875

$$$$
BTM00637
  CDK     09212211122D

 33 36  0  0  1  0  0  0  0  0999 V2000
    8.4152    4.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4116    5.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8751    6.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9443    5.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4808    3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136    3.5066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5500    2.0800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1200    1.6100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8300    2.3600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8325    3.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    1.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    0.1100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7700   -0.6400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7700   -2.1400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0700   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -2.1400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6689   -2.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700    0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300   -2.1400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8300   -0.6400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1200    0.1100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5500   -0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289   -2.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765    3.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    4.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4628    6.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4653    4.6122    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420    4.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9807    3.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  0  0  0  0 
  7  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 12 11  1  1  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 19  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 12  1  6  0  0  0 
 22 23  1  0  0  0  0 
  8 23  1  0  0  0  0 
 23 24  1  1  0  0  0 
 24 25  1  0  0  0  0 
  7 25  1  1  0  0  0 
 21 26  1  6  0  0  0 
 13 27  1  1  0  0  0 
  8 28  1  1  0  0  0 
  6 29  1  6  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  2  0  0  0  0 
 31 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H40O8S/c1-13(4-7-21(27)28)16-5-6-17-22-18(12-20(24(16,17)3)32-33(29,30)31)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-26H,4-12H2,1-3H3,(H,27,28)(H,29,30,31)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1

> <InChIKey>
RUZROWAEOGKOMR-OELDTZBJSA-N

> <SMILES>
O=C(O)CC[C@H]([C@@H]1[C@]2([C@@H](OS(O)(=O)=O)C[C@@H]3[C@@]4([C@@H](C[C@H](O)CC4)C[C@H]([C@H]3[C@@H]2CC1)O)C)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H40O8S

> <Major_Isotope_Mass>
488.24438924

> <ALogP>
-0.515200000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00637

> <Reaction>
12-OH-Sulfation of sterol

> <Reaction_ID>
BTMR0506

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Cholic acid

> <Precursor_SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O

> <Precursor_InChI>
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1

> <Precursor_InChIKey>
BHQCQFFYRZLCQQ-OELDTZBJSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
408.2875

$$$$
BTM00638
  CDK     09212211122D

 33 36  0  0  1  0  0  0  0  0999 V2000
    8.4152    4.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4116    5.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9443    5.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4808    3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136    3.5066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5500    2.0800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1200    1.6100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8300    2.3600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8325    3.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    1.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    0.1100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7700   -0.6400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7700   -2.1400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0700   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -2.1400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6689   -2.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700    0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300   -2.1400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8300   -0.6400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1200    0.1100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5500   -0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289   -2.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765    3.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    4.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2731    9.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    8.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8022    9.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3424    7.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8751    6.9834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5  4  1  0  0  0  0 
  6  5  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 11 10  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 18  1  0  0  0  0 
 13 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 11  1  6  0  0  0 
 21 22  1  0  0  0  0 
  7 22  1  0  0  0  0 
 22 23  1  1  0  0  0 
 23 24  1  0  0  0  0 
  6 24  1  1  0  0  0 
 20 25  1  6  0  0  0 
 12 26  1  1  0  0  0 
  7 27  1  1  0  0  0 
  5 28  1  6  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1

> <InChIKey>
RFDAIACWWDREDC-FRVQLJSFSA-N

> <SMILES>
O=C(CC[C@H]([C@@H]1[C@]2([C@@H](O)C[C@@H]3[C@@]4([C@@H](C[C@H](O)CC4)C[C@H]([C@H]3[C@@H]2CC1)O)C)C)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H43NO6

> <Major_Isotope_Mass>
465.30903809600005

> <ALogP>
-1.302999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00638

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Cholic acid

> <Precursor_SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O

> <Precursor_InChI>
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1

> <Precursor_InChIKey>
BHQCQFFYRZLCQQ-OELDTZBJSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
408.2875

$$$$
BTM00639
  CDK     09212211122D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.5798    1.7887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782    2.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2730    4.0343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0183    1.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0131    0.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3095   -0.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9024   -1.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -0.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116    0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5694    4.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894    4.0387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1894    4.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1894    6.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4905    7.0252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894    7.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8944    8.5387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5694    6.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2708    7.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4884    4.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7875    4.7883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4881    2.5385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  4  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  6 11  1  0  0  0  0 
 12  3  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H16O8/c16-9(7-6-8-4-2-1-3-5-8)22-15-12(19)10(17)11(18)13(23-15)14(20)21/h1-7,10-13,15,17-19H,(H,20,21)/b7-6+

> <InChIKey>
OLQFUCUMPWIDSC-VOTSOKGWSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=CC2=CC=CC=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H16O8

> <Major_Isotope_Mass>
324.084517472

> <ALogP>
-0.006700000000000747

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00639

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Cinnamic acid

> <Precursor_SMILES>
OC(=O)C=CC1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)

> <Precursor_InChIKey>
WBYWAXJHAXSJNI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
148.0524

$$$$
BTM00640
  CDK     09212211122D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.5978    6.3196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978    4.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988    4.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    4.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2993    4.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988    4.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978    4.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    2.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978    1.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988    2.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7940    4.8196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4949    4.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4949    2.5696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1959    4.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969    4.0696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  4  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H11NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)/b7-6+

> <InChIKey>
YAADMLWHGMUGQL-VOTSOKGWSA-N

> <SMILES>
O=C(C=CC1=CC=CC=C1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H11NO3

> <Major_Isotope_Mass>
205.07389321199997

> <ALogP>
0.9588999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00640

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Cinnamic acid

> <Precursor_SMILES>
OC(=O)C=CC1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)

> <Precursor_InChIKey>
WBYWAXJHAXSJNI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
148.0524

$$$$
BTM00641
  CDK     09212211122D

 41 44  0  0  1  0  0  0  0  0999 V2000
   -7.7865    7.9316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4974    7.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5172    5.6647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1886    7.8974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1686    9.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8492   10.1491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8349   11.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287   12.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2364   11.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0697   12.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3617   11.5988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0836   13.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2087   14.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5148   13.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1941   16.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1122   16.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038   16.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   14.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6408   13.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0016   14.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2831   13.7819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0236   16.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6847   16.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5686    9.3874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2595   10.1197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903    7.8644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9080    7.1357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9316    5.6358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036    7.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5990   14.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6390   16.0196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9529   16.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2285   15.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5399   16.7033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2074   14.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4942   13.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8746   13.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8464   12.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9818   18.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2950   18.9696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6974   19.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 17 23  1  0  0  0  0 
  6 24  1  0  0  0  0 
 24 25  1  6  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  4 27  1  0  0  0  0 
 27 28  1  6  0  0  0 
 26 29  1  1  0  0  0 
 30 21  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
 30 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 32 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H28O15/c27-12-7-11(8-14(9-12)39-26-20(33)16(29)18(31)22(41-26)24(36)37)2-1-10-3-5-13(6-4-10)38-25-19(32)15(28)17(30)21(40-25)23(34)35/h1-9,15-22,25-33H,(H,34,35)(H,36,37)/b2-1-/t15?,16-,17?,18-,19?,20+,21?,22-,25?,26+/m0/s1

> <InChIKey>
GMVGTFWNRVSSEH-HCUGDPKBSA-N

> <SMILES>
O=C(O)[C@H]1O[C@@H](OC2=CC(O)=CC(=C2)/C=C\C3=CC=C(OC4OC(C(O)C(O)C4O)C(O)=O)C=C3)[C@H](O)[C@H]([C@@H]1O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H28O15

> <Major_Isotope_Mass>
580.142820196

> <ALogP>
-0.20819999999999964

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00641

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Cis-Resveratrol 3-O-glucuronide

> <Precursor_SMILES>
[H][C@@]1(OC2=CC(\C=C/C3=CC=C(O)C=C3)=CC(O)=C2)O[C@@]([H])([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <Precursor_InChI>
InChI=1S/C20H20O9/c21-12-5-3-10(4-6-12)1-2-11-7-13(22)9-14(8-11)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1-/t15-,16-,17+,18-,20+/m0/s1

> <Precursor_InChIKey>
QWSAYEBSTMCFKY-BMPGWQKJSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
404.1107

$$$$
BTM00642
  CDK     09212211122D

 41 44  0  0  1  0  0  0  0  0999 V2000
    7.4751    5.7173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4756    7.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7748    7.9669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1768    7.9677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8766    7.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568    7.9681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2602    7.2139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2651    5.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9676    4.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9725    3.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3239    2.7051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750    2.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5725    3.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5676    4.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8739    2.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8786    1.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5819    0.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2842    1.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9984    0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363   -1.7831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2679   -1.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938   -1.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5570    9.4581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2585   10.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8771   10.2179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1770    9.4577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4782   10.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8823   11.7179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255    3.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6360    4.9688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9355    5.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2259    4.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5229    5.7281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2341    3.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5356    2.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9159    2.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168    1.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9353    7.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2342    7.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6361    7.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 17 23  1  0  0  0  0 
  6 24  1  0  0  0  0 
 24 25  1  6  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  4 27  1  0  0  0  0 
 27 28  1  6  0  0  0 
 26 29  1  1  0  0  0 
 30 11  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
 30 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 32 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H28O15/c27-12-5-3-10(4-6-12)1-2-11-7-13(38-25-19(32)15(28)17(30)21(40-25)23(34)35)9-14(8-11)39-26-20(33)16(29)18(31)22(41-26)24(36)37/h1-9,15-22,25-33H,(H,34,35)(H,36,37)/b2-1-/t15-,16?,17-,18?,19+,20?,21-,22?,25+,26?/m0/s1

> <InChIKey>
MTMRTWIAOLGFDM-IQQQWZNUSA-N

> <SMILES>
O=C(O)[C@H]1O[C@@H](OC2=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=CC(=C2)/C=C\C4=CC=C(O)C=C4)[C@H](O)[C@H]([C@@H]1O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H28O15

> <Major_Isotope_Mass>
580.142820196

> <ALogP>
-0.20819999999999964

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00642

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Cis-Resveratrol 3-O-glucuronide

> <Precursor_SMILES>
[H][C@@]1(OC2=CC(\C=C/C3=CC=C(O)C=C3)=CC(O)=C2)O[C@@]([H])([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <Precursor_InChI>
InChI=1S/C20H20O9/c21-12-5-3-10(4-6-12)1-2-11-7-13(22)9-14(8-11)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1-/t15-,16-,17+,18-,20+/m0/s1

> <Precursor_InChIKey>
QWSAYEBSTMCFKY-BMPGWQKJSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
404.1107

$$$$
BTM00643
  CDK     09212211122D

 33 35  0  0  1  0  0  0  0  0999 V2000
   10.5234    3.3475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5232    1.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8221    1.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2240    1.0977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2235   -0.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9140   -1.1713    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9192   -2.6713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227   -3.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -2.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0242   -3.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7225   -2.6886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0299   -4.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3320   -5.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6284   -4.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3369   -7.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0403   -7.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388   -7.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7413   -5.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4725   -4.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1213   -5.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1703   -4.9225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1188   -7.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4676   -7.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6236   -0.4263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3241   -1.1755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6255    1.0969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9336    1.8427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9377    3.3427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3289    1.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7682   -4.8969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4767   -5.6597    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5239   -6.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4521   -6.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 17 23  1  0  0  0  0 
  6 24  1  0  0  0  0 
 24 25  1  6  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  4 27  1  0  0  0  0 
 27 28  1  6  0  0  0 
 26 29  1  1  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  2  0  0  0  0 
 31 21  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H20O12S/c21-12-7-11(2-1-10-3-5-13(6-4-10)32-33(27,28)29)8-14(9-12)30-20-17(24)15(22)16(23)18(31-20)19(25)26/h1-9,15-18,20-24H,(H,25,26)(H,27,28,29)/b2-1-/t15-,16-,17+,18-,20+/m0/s1

> <InChIKey>
ILHZHBHFDLAYSS-BMPGWQKJSA-N

> <SMILES>
O=C(O)[C@H]1O[C@@H](OC2=CC(O)=CC(=C2)/C=C\C3=CC=C(OS(O)(=O)=O)C=C3)[C@H](O)[C@H]([C@@H]1O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H20O12S

> <Major_Isotope_Mass>
484.06754707999994

> <ALogP>
1.2011999999999985

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00643

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Cis-Resveratrol 3-O-glucuronide

> <Precursor_SMILES>
[H][C@@]1(OC2=CC(\C=C/C3=CC=C(O)C=C3)=CC(O)=C2)O[C@@]([H])([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <Precursor_InChI>
InChI=1S/C20H20O9/c21-12-5-3-10(4-6-12)1-2-11-7-13(22)9-14(8-11)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1-/t15-,16-,17+,18-,20+/m0/s1

> <Precursor_InChIKey>
QWSAYEBSTMCFKY-BMPGWQKJSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
404.1107

$$$$
BTM00644
  CDK     09212211122D

 33 35  0  0  0  0  0  0  0  0999 V2000
    4.1527    9.4422    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714    9.6786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    8.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4638    8.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4882    7.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    6.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1965    4.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5016    4.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5063    2.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8077    1.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1043    2.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0999    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3976    4.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3932    6.4567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6999    4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7043    2.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4066    1.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0055    1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7802    4.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7933    6.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1282   10.9420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3024    2.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3034    4.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5982    4.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8932    4.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1854    5.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9108    2.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2169    2.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5974    1.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6077    0.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5885    6.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8827    7.2534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2847    7.2367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 11 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
  8 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
  5 20  1  0  0  0  0 
  1 21  1  0  0  0  0 
 22 18  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H20O12S/c21-12-7-11(2-1-10-3-5-13(6-4-10)32-33(27,28)29)8-14(9-12)30-20-17(24)15(22)16(23)18(31-20)19(25)26/h1-9,15-18,20-24H,(H,25,26)(H,27,28,29)/b2-1-

> <InChIKey>
ILHZHBHFDLAYSS-UPHRSURJSA-N

> <SMILES>
S(=O)(=O)(OC1=CC=C(/C=C\C2=CC(O)=CC(=C2)OC3OC(C(O)C(O)C3O)C(O)=O)C=C1)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H20O12S

> <Major_Isotope_Mass>
484.06754707999994

> <ALogP>
1.0737999999999988

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00644

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Cis-Resveratrol 4'-Sulfate

> <Precursor_SMILES>
OC1=CC(\C=C/C2=CC=C(OS(O)(=O)=O)C=C2)=CC(O)=C1

> <Precursor_InChI>
InChI=1S/C14H12O6S/c15-12-7-11(8-13(16)9-12)2-1-10-3-5-14(6-4-10)20-21(17,18)19/h1-9,15-16H,(H,17,18,19)/b2-1-

> <Precursor_InChIKey>
KOTTWDFKZULRPN-UPHRSURJSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
308.0354

$$$$
BTM00645
  CDK     09212211122D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.2922   -2.1017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8141   -1.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461   -2.9987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2962   -0.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    1.0615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0002   -1.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3018   -0.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3070    1.0525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5983   -1.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725   -0.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0505   -1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5268   -1.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423   -3.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8056    1.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5064    1.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5062   -0.4343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2075    1.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    1.0659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875    1.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875    3.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889    4.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    4.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9125    5.5659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2075    3.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5086    4.0524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  4 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H16O13/c13-3(14)1-12(11(22)23,2-4(15)16)25-10-7(19)5(17)6(18)8(24-10)9(20)21/h5-8,10,17-19H,1-2H2,(H,13,14)(H,15,16)(H,20,21)(H,22,23)

> <InChIKey>
JKLUTIFPZDBLGE-UHFFFAOYSA-N

> <SMILES>
O=C(O)C(OC1OC(C(O)=O)C(C(C1O)O)O)(CC(=O)O)CC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H16O13

> <Major_Isotope_Mass>
368.05909057199995

> <ALogP>
-3.039700000000001

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00645

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Citric acid

> <Precursor_SMILES>
OC(=O)CC(O)(CC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

> <Precursor_InChIKey>
KRKNYBCHXYNGOX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
192.0270

$$$$
BTM00646
  CDK     09212211122D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -1.9470    0.3861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4649    1.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9430    2.0492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047    2.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5366    1.8005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8063    3.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8115    5.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151    5.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1131    5.9373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083    3.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934    2.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985    1.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3898    3.7097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914    2.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019    1.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2918    1.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5888    0.6867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6015    3.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9818    3.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9827    5.2092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -0.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001   -1.5550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7020   -1.5546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  4 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 14 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H16O13/c13-3(14)1-12(23,11(21)22)2-4(15)24-10-7(18)5(16)6(17)8(25-10)9(19)20/h5-8,10,16-18,23H,1-2H2,(H,13,14)(H,19,20)(H,21,22)

> <InChIKey>
AZZDKPQYUUNKPH-UHFFFAOYSA-N

> <SMILES>
O=C(O)C(O)(CC(=O)O)CC(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H16O13

> <Major_Isotope_Mass>
368.05909057199995

> <ALogP>
-3.1972000000000014

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00646

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Citric acid

> <Precursor_SMILES>
OC(=O)CC(O)(CC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

> <Precursor_InChIKey>
KRKNYBCHXYNGOX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
192.0270

$$$$
BTM00647
  CDK     09212211122D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.1508    1.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440    3.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4473    1.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9652    2.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421   -0.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8595   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559   -0.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8647   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236    0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4318   -0.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4636   -1.8071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -0.9269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1404    4.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4604    3.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604    4.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604    5.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    6.2609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4604    6.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4654    7.7744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1404    5.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8418    6.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593    3.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3585    4.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    1.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  4 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 14  3  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H16O13/c13-3(14)1-12(23,2-4(15)16)11(22)25-10-7(19)5(17)6(18)8(24-10)9(20)21/h5-8,10,17-19,23H,1-2H2,(H,13,14)(H,15,16)(H,20,21)

> <InChIKey>
AVYZYWRYBHFSPC-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C(O)(CC(=O)O)CC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H16O13

> <Major_Isotope_Mass>
368.05909057199995

> <ALogP>
-3.1972000000000014

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00647

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Citric acid

> <Precursor_SMILES>
OC(=O)CC(O)(CC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

> <Precursor_InChIKey>
KRKNYBCHXYNGOX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
192.0270

$$$$
BTM00648
  CDK     09212211122D

 17 16  0  0  0  0  0  0  0  0999 V2000
    3.4460   -3.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557   -1.6386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  4 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H11NO8/c10-4(9-3-6(13)14)1-8(17,7(15)16)2-5(11)12/h17H,1-3H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)

> <InChIKey>
XROSKSPIDNVMOO-UHFFFAOYSA-N

> <SMILES>
O=C(O)C(O)(CC(=O)O)CC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H11NO8

> <Major_Isotope_Mass>
249.048466312

> <ALogP>
-2.2315999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00648

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Citric acid

> <Precursor_SMILES>
OC(=O)CC(O)(CC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

> <Precursor_InChIKey>
KRKNYBCHXYNGOX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
192.0270

$$$$
BTM00649
  CDK     09212211122D

 17 16  0  0  0  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3483   -3.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8711   -3.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124   -4.4577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  3  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H11NO8/c10-4(11)1-8(17,2-5(12)13)7(16)9-3-6(14)15/h17H,1-3H2,(H,9,16)(H,10,11)(H,12,13)(H,14,15)

> <InChIKey>
TUANSKOZUKQUJB-UHFFFAOYSA-N

> <SMILES>
O=C(C(O)(CC(=O)O)CC(=O)O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H11NO8

> <Major_Isotope_Mass>
249.048466312

> <ALogP>
-2.2315999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00649

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Citric acid

> <Precursor_SMILES>
OC(=O)CC(O)(CC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

> <Precursor_InChIKey>
KRKNYBCHXYNGOX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
192.0270

$$$$
BTM00650
  CDK     09212211122D

 24 24  0  0  1  0  0  0  0  0999 V2000
    1.3861   -4.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363   -2.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363   -2.7756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3861   -4.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8861   -4.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6359   -5.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1359   -5.3744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8861   -4.0755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8857   -6.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1355   -7.9725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3857   -6.6738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3866   -1.4762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1143    1.1216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3643   -0.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634   -0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1137    1.1222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1134   -1.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643   -2.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3651   -2.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1151   -1.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6151   -1.4767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149   -4.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6149   -4.0754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3647   -5.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
  2 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 12  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 19 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H21N3O9/c13-4(10(19)20)2-1-3-14-12(23)15-9-7(18)5(16)6(17)8(24-9)11(21)22/h4-9,16-18H,1-3,13H2,(H,19,20)(H,21,22)(H2,14,15,23)/t4-,5?,6?,7?,8?,9?/m0/s1

> <InChIKey>
ZQCBCVSWDFENTM-SOPLWWRFSA-N

> <SMILES>
O=C(NCCC[C@H](N)C(=O)O)NC1C(C(O)C(C(O1)C(O)=O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H21N3O9

> <Major_Isotope_Mass>
351.127779252

> <ALogP>
-4.2898

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00650

> <Reaction>
N-Glucuronidation of amide

> <Reaction_ID>
BTMR0172

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Citrulline

> <Precursor_SMILES>
N[C@@H](CCCNC(N)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1

> <Precursor_InChIKey>
RHGKLRLOHDJJDR-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
175.0956

$$$$
BTM00651
  CDK     09212211122D

 16 15  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  2 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  9  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H16N4O4/c9-5(2-1-3-11-8(10)16)7(15)12-4-6(13)14/h5H,1-4,9H2,(H,12,15)(H,13,14)(H3,10,11,16)/t5-/m0/s1

> <InChIKey>
BTHFIEVYCRNESG-YFKPBYRVSA-N

> <SMILES>
O=C(NCCC[C@H](N)C(=O)NCC(O)=O)N

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H16N4O4

> <Major_Isotope_Mass>
232.117154992

> <ALogP>
-3.1755000000000013

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00651

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Citrulline

> <Precursor_SMILES>
N[C@@H](CCCNC(N)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1

> <Precursor_InChIKey>
RHGKLRLOHDJJDR-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
175.0956

$$$$
BTM00652
  CDK     09212211122D

 60 65  0  0  0  0  0  0  0  0999 V2000
    8.1725    3.3670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2251    4.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7585    5.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7443    4.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108    2.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300    2.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100    1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    3.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300    3.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8476    5.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200    3.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    3.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200    1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7800   -0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200   -1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400   -1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -3.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200   -3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -3.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300   -1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100   -1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7700   -0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300   -2.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300   -3.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8467   -5.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2117   -2.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7506   -4.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2323   -4.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1752   -3.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7712   -5.9263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -3.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7000   -2.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1812   -2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7167   -4.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1979   -4.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1436   -3.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7334   -5.9359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727   -5.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7000    2.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400    3.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8736    5.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2736    5.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072    7.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3409    8.1551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072    7.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1803    2.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1409    9.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9636   10.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1918   11.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5806   12.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8051   13.6970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7599   11.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1562   11.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5297    9.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6999    8.8334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0220   12.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2503   14.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6240   12.0696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  6 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
  9 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
  7 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 21 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 25 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 19 33  2  0  0  0  0 
 33 34  1  0  0  0  0 
 17 34  2  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  2  0  0  0  0 
 37 39  1  0  0  0  0 
 33 40  1  0  0  0  0 
 15 41  1  0  0  0  0 
 41 42  2  0  0  0  0 
 13 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 45 46  2  0  0  0  0 
 45 47  1  0  0  0  0 
 41 48  1  0  0  0  0 
 49 47  1  0  0  0  0 
 49 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52 53  1  0  0  0  0 
 52 54  1  0  0  0  0 
 54 55  1  0  0  0  0 
 54 56  1  0  0  0  0 
 49 56  1  0  0  0  0 
 56 57  1  0  0  0  0 
 51 58  1  0  0  0  0 
 58 59  1  0  0  0  0 
 58 60  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C42H46N4O14/c1-17-21(5-9-33(47)48)29-14-28-20(4)24(8-12-36(53)59-42-39(56)37(54)38(55)40(60-42)41(57)58)30(45-28)15-27-19(3)23(7-11-35(51)52)32(46-27)16-31-22(6-10-34(49)50)18(2)26(44-31)13-25(17)43-29/h13-16,37-40,42-43,46,54-56H,5-12H2,1-4H3,(H,47,48)(H,49,50)(H,51,52)(H,57,58)/b25-13-,26-13-,27-15-,28-14-,29-14-,30-15-,31-16-,32-16-

> <InChIKey>
NMNAVGBULUAWEW-NLHAMIFZSA-N

> <SMILES>
O=C(O)CCC=1C=2NC(C1C)=CC3=NC(=CC=4NC(C=C5N=C(C2)C(=C5C)CCC(=O)O)=C(C4CCC(=O)O)C)C(=C3CCC(=O)OC6OC(C(O)C(O)C6O)C(O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C42H46N4O14

> <Major_Isotope_Mass>
830.301052152

> <ALogP>
3.954799999999998

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00652

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Coproporphyrin III

> <Precursor_SMILES>
CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(C)C(CCC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CCC(O)=O)=C4C)/C(C)=C3CCC(O)=O

> <Precursor_InChI>
InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

> <Precursor_InChIKey>
JWFCYWSMNRLXLX-UJJXFSCMSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
654.2689

$$$$
BTM00653
  CDK     09212211122D

 60 65  0  0  0  0  0  0  0  0999 V2000
    8.1725    3.3670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2251    4.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7585    5.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7443    4.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108    2.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300    2.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100    1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    3.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300    3.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8476    5.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200    3.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    3.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200    1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7800   -0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200   -1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400   -1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -3.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200   -3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -3.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300   -1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100   -1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7700   -0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300   -2.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300   -3.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8467   -5.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2117   -2.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7506   -4.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2323   -4.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1752   -3.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7712   -5.9263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -3.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7000   -2.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1812   -2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7167   -4.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1979   -4.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1436   -3.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7334   -5.9359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727   -5.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7000    2.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400    3.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8736    5.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2736    5.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072    7.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3409    8.1551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072    7.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1803    2.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2146   -6.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1758   -4.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6587   -5.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1955   -6.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6781   -6.8465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2565   -7.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8015   -9.1936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7514   -7.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8104   -8.7308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6002   -4.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0822   -4.2926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0596   -2.6619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  6 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
  9 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
  7 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 21 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 25 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 19 33  2  0  0  0  0 
 33 34  1  0  0  0  0 
 17 34  2  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  2  0  0  0  0 
 37 39  1  0  0  0  0 
 33 40  1  0  0  0  0 
 15 41  1  0  0  0  0 
 41 42  2  0  0  0  0 
 13 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 45 46  2  0  0  0  0 
 45 47  1  0  0  0  0 
 41 48  1  0  0  0  0 
 49 39  1  0  0  0  0 
 49 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52 53  1  0  0  0  0 
 52 54  1  0  0  0  0 
 54 55  1  0  0  0  0 
 54 56  1  0  0  0  0 
 49 56  1  0  0  0  0 
 56 57  1  0  0  0  0 
 51 58  1  0  0  0  0 
 58 59  1  0  0  0  0 
 58 60  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C42H46N4O14/c1-17-22(6-10-34(49)50)31-16-32-23(7-11-35(51)52)19(3)28(46-32)14-29-21(5-9-33(47)48)18(2)27(45-29)15-30-24(20(4)26(43-30)13-25(17)44-31)8-12-36(53)59-42-39(56)37(54)38(55)40(60-42)41(57)58/h13-16,37-40,42-43,46,54-56H,5-12H2,1-4H3,(H,47,48)(H,49,50)(H,51,52)(H,57,58)/b25-13-,26-13-,27-15-,28-14-,29-14-,30-15-,31-16-,32-16-

> <InChIKey>
MBPNPSDESXTLPR-NLHAMIFZSA-N

> <SMILES>
O=C(O)CCC=1C=2NC(C1C)=CC3=NC(=CC=4NC(C=C5N=C(C2)C(=C5C)CCC(=O)O)=C(C4CCC(=O)OC6OC(C(O)C(O)C6O)C(O)=O)C)C(=C3CCC(=O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C42H46N4O14

> <Major_Isotope_Mass>
830.301052152

> <ALogP>
3.954799999999998

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00653

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Coproporphyrin III

> <Precursor_SMILES>
CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(C)C(CCC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CCC(O)=O)=C4C)/C(C)=C3CCC(O)=O

> <Precursor_InChI>
InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

> <Precursor_InChIKey>
JWFCYWSMNRLXLX-UJJXFSCMSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
654.2689

$$$$
BTM00654
  CDK     09212211122D

 60 65  0  0  0  0  0  0  0  0999 V2000
    8.1725    3.3670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2251    4.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7585    5.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7443    4.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108    2.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300    2.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100    1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    3.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300    3.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8476    5.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200    3.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    3.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200    1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7800   -0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200   -1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400   -1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -3.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200   -3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -3.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300   -1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100   -1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7700   -0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300   -2.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300   -3.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8467   -5.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2117   -2.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7506   -4.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2323   -4.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1752   -3.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7712   -5.9263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -3.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7000   -2.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1812   -2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7167   -4.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1979   -4.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1436   -3.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7334   -5.9359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727   -5.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7000    2.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400    3.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8736    5.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2736    5.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072    7.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3409    8.1551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072    7.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1803    2.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2529   -6.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8032   -7.5746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2849   -7.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2255   -6.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7058   -6.9005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6970   -5.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6478   -4.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1935   -5.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6604   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8186   -9.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2995   -9.4541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8715  -10.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  6 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
  9 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
  7 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 21 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 25 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 19 33  2  0  0  0  0 
 33 34  1  0  0  0  0 
 17 34  2  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  2  0  0  0  0 
 37 39  1  0  0  0  0 
 33 40  1  0  0  0  0 
 15 41  1  0  0  0  0 
 41 42  2  0  0  0  0 
 13 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 45 46  2  0  0  0  0 
 45 47  1  0  0  0  0 
 41 48  1  0  0  0  0 
 49 32  1  0  0  0  0 
 49 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52 53  1  0  0  0  0 
 52 54  1  0  0  0  0 
 54 55  1  0  0  0  0 
 54 56  1  0  0  0  0 
 49 56  1  0  0  0  0 
 56 57  1  0  0  0  0 
 51 58  1  0  0  0  0 
 58 59  1  0  0  0  0 
 58 60  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C42H46N4O14/c1-17-21(5-9-33(47)48)29-14-27-18(2)22(6-10-34(49)50)30(45-27)15-28-19(3)23(7-11-35(51)52)31(46-28)16-32-24(20(4)26(44-32)13-25(17)43-29)8-12-36(53)59-42-39(56)37(54)38(55)40(60-42)41(57)58/h13-16,37-40,42-43,46,54-56H,5-12H2,1-4H3,(H,47,48)(H,49,50)(H,51,52)(H,57,58)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

> <InChIKey>
RZNZZSJHAZBNIT-UJJXFSCMSA-N

> <SMILES>
O=C(O)CCC=1C=2NC(C1C)=CC3=NC(=CC=4NC(C=C5N=C(C2)C(=C5C)CCC(=O)OC6OC(C(O)C(O)C6O)C(O)=O)=C(C4CCC(=O)O)C)C(=C3CCC(=O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C42H46N4O14

> <Major_Isotope_Mass>
830.3010521519999

> <ALogP>
3.954799999999998

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00654

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Coproporphyrin III

> <Precursor_SMILES>
CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(C)C(CCC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CCC(O)=O)=C4C)/C(C)=C3CCC(O)=O

> <Precursor_InChI>
InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

> <Precursor_InChIKey>
JWFCYWSMNRLXLX-UJJXFSCMSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
654.2689

$$$$
BTM00655
  CDK     09212211122D

 60 65  0  0  0  0  0  0  0  0999 V2000
    8.1725    3.3670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2251    4.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7585    5.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7443    4.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108    2.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300    2.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100    1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    3.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300    3.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8476    5.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200    3.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    3.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200    1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7800   -0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200   -1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400   -1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -3.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200   -3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -3.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300   -1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100   -1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7700   -0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300   -2.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300   -3.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8467   -5.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2117   -2.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7506   -4.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2323   -4.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1752   -3.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7712   -5.9263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -3.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7000   -2.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1812   -2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7167   -4.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1979   -4.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1436   -3.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7334   -5.9359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727   -5.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7000    2.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400    3.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8736    5.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2736    5.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072    7.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3409    8.1551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072    7.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1803    2.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2394    6.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2023    4.9972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6849    5.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2196    6.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7018    6.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2789    7.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8218    9.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7741    7.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8314    8.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6281    4.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1098    4.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0896    2.6644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  6 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
  9 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
  7 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 21 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 25 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 19 33  2  0  0  0  0 
 33 34  1  0  0  0  0 
 17 34  2  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  2  0  0  0  0 
 37 39  1  0  0  0  0 
 33 40  1  0  0  0  0 
 15 41  1  0  0  0  0 
 41 42  2  0  0  0  0 
 13 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 45 46  2  0  0  0  0 
 45 47  1  0  0  0  0 
 41 48  1  0  0  0  0 
 49  3  1  0  0  0  0 
 49 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52 53  1  0  0  0  0 
 52 54  1  0  0  0  0 
 54 55  1  0  0  0  0 
 54 56  1  0  0  0  0 
 49 56  1  0  0  0  0 
 56 57  1  0  0  0  0 
 51 58  1  0  0  0  0 
 58 59  1  0  0  0  0 
 58 60  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C42H46N4O14/c1-17-21(5-9-33(47)48)29-14-27-19(3)22(6-10-34(49)50)30(45-27)15-28-20(4)24(8-12-36(53)59-42-39(56)37(54)38(55)40(60-42)41(57)58)32(46-28)16-31-23(7-11-35(51)52)18(2)26(44-31)13-25(17)43-29/h13-16,37-40,42-43,46,54-56H,5-12H2,1-4H3,(H,47,48)(H,49,50)(H,51,52)(H,57,58)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

> <InChIKey>
PNWJKBXOVFAXSZ-UJJXFSCMSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCC=2C=3NC(C2C)=CC4=NC(=CC=5NC(C=C6N=C(C3)C(=C6C)CCC(=O)O)=C(C5CCC(=O)O)C)C(=C4CCC(=O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C42H46N4O14

> <Major_Isotope_Mass>
830.301052152

> <ALogP>
3.954799999999998

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00655

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Coproporphyrin III

> <Precursor_SMILES>
CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(C)C(CCC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CCC(O)=O)=C4C)/C(C)=C3CCC(O)=O

> <Precursor_InChI>
InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

> <Precursor_InChIKey>
JWFCYWSMNRLXLX-UJJXFSCMSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
654.2689

$$$$
BTM00656
  CDK     09212211122D

 52 56  0  0  0  0  0  0  0  0999 V2000
    8.1725    3.3670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2251    4.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7585    5.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7443    4.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108    2.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300    2.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100    1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    3.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300    3.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8476    5.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200    3.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    3.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200    1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7800   -0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200   -1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400   -1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -3.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200   -3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -3.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300   -1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100   -1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7700   -0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300   -2.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300   -3.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8467   -5.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2117   -2.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7506   -4.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2323   -4.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1752   -3.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7712   -5.9263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -3.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7000   -2.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1812   -2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7167   -4.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1979   -4.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1436   -3.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7334   -5.9359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727   -5.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7000    2.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400    3.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8736    5.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2736    5.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072    7.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3409    8.1551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1803    2.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7745   11.2524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5409    9.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7072    8.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1409    9.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072    7.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  6 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
  9 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
  7 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 21 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 25 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 19 33  2  0  0  0  0 
 33 34  1  0  0  0  0 
 17 34  2  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  2  0  0  0  0 
 37 39  1  0  0  0  0 
 33 40  1  0  0  0  0 
 15 41  1  0  0  0  0 
 41 42  2  0  0  0  0 
 13 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 45 46  2  0  0  0  0 
 41 47  1  0  0  0  0 
 48 49  1  0  0  0  0 
 49 50  2  0  0  0  0 
 49 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52 45  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C38H41N5O9/c1-18-22(5-9-34(44)39-17-38(51)52)30-14-29-21(4)25(8-12-37(49)50)33(43-29)16-32-24(7-11-36(47)48)20(3)27(41-32)13-26-19(2)23(6-10-35(45)46)31(40-26)15-28(18)42-30/h13-16,40,43H,5-12,17H2,1-4H3,(H,39,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)/b26-13-,27-13-,28-15-,29-14-,30-14-,31-15-,32-16-,33-16-

> <InChIKey>
QRYQYUUYDADWIU-IQLMSBOOSA-N

> <SMILES>
O=C(O)CCC=1C=2NC(C1C)=CC3=NC(=CC=4NC(C=C5N=C(C2)C(=C5C)CCC(=O)O)=C(C4CCC(=O)O)C)C(=C3CCC(=O)NCC(O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C38H41N5O9

> <Major_Isotope_Mass>
711.290427892

> <ALogP>
4.920399999999999

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00656

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Coproporphyrin III

> <Precursor_SMILES>
CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(C)C(CCC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CCC(O)=O)=C4C)/C(C)=C3CCC(O)=O

> <Precursor_InChI>
InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

> <Precursor_InChIKey>
JWFCYWSMNRLXLX-UJJXFSCMSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
654.2689

$$$$
BTM00657
  CDK     09212211122D

 52 56  0  0  0  0  0  0  0  0999 V2000
    8.1725    3.3670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2251    4.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7585    5.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7443    4.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108    2.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300    2.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100    1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    3.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300    3.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8476    5.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200    3.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    3.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200    1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7800   -0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200   -1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400   -1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -3.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200   -3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -3.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300   -1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100   -1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7700   -0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300   -2.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300   -3.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8467   -5.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2117   -2.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7506   -4.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2323   -4.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1752   -3.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7712   -5.9263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -3.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7000   -2.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1812   -2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7167   -4.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1979   -4.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1436   -3.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727   -5.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7000    2.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400    3.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8736    5.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2736    5.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072    7.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3409    8.1551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072    7.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1803    2.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2313   -7.8106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7501   -7.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8045   -8.7382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2146   -6.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7334   -5.9359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  6 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
  9 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
  7 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 21 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 25 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 19 33  2  0  0  0  0 
 33 34  1  0  0  0  0 
 17 34  2  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  2  0  0  0  0 
 33 39  1  0  0  0  0 
 15 40  1  0  0  0  0 
 40 41  2  0  0  0  0 
 13 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 44 45  2  0  0  0  0 
 44 46  1  0  0  0  0 
 40 47  1  0  0  0  0 
 48 49  1  0  0  0  0 
 49 50  2  0  0  0  0 
 49 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52 37  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C38H41N5O9/c1-18-22(5-9-34(44)39-17-38(51)52)30-14-28-20(3)23(6-10-35(45)46)31(42-28)15-29-21(4)25(8-12-37(49)50)33(43-29)16-32-24(7-11-36(47)48)19(2)27(41-32)13-26(18)40-30/h13-16,40,43H,5-12,17H2,1-4H3,(H,39,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)/b26-13-,27-13-,28-14-,29-15-,30-14-,31-15-,32-16-,33-16-

> <InChIKey>
VFEJXDZZAYTGHG-NVCPKAQJSA-N

> <SMILES>
O=C(O)CCC=1C=2NC(C1C)=CC3=NC(=CC=4NC(C=C5N=C(C2)C(=C5C)CCC(=O)O)=C(C4CCC(=O)NCC(O)=O)C)C(=C3CCC(=O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C38H41N5O9

> <Major_Isotope_Mass>
711.2904278919999

> <ALogP>
4.920399999999999

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00657

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Coproporphyrin III

> <Precursor_SMILES>
CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(C)C(CCC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CCC(O)=O)=C4C)/C(C)=C3CCC(O)=O

> <Precursor_InChI>
InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

> <Precursor_InChIKey>
JWFCYWSMNRLXLX-UJJXFSCMSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
654.2689

$$$$
BTM00658
  CDK     09212211122D

 52 56  0  0  0  0  0  0  0  0999 V2000
    8.1725    3.3670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2251    4.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7585    5.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7443    4.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108    2.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300    2.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100    1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    3.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300    3.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8476    5.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200    3.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    3.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200    1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7800   -0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200   -1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400   -1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -3.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200   -3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -3.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300   -1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100   -1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7700   -0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300   -2.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300   -3.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8467   -5.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2117   -2.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7506   -4.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2323   -4.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1752   -3.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -3.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7000   -2.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1812   -2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7167   -4.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1979   -4.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1436   -3.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7334   -5.9359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727   -5.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7000    2.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400    3.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8736    5.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2736    5.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072    7.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3409    8.1551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072    7.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1803    2.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2735   -7.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7918   -7.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8488   -8.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2529   -6.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7712   -5.9263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  6 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
  9 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
  7 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 21 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 25 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 19 32  2  0  0  0  0 
 32 33  1  0  0  0  0 
 17 33  2  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 32 39  1  0  0  0  0 
 15 40  1  0  0  0  0 
 40 41  2  0  0  0  0 
 13 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 44 45  2  0  0  0  0 
 44 46  1  0  0  0  0 
 40 47  1  0  0  0  0 
 48 49  1  0  0  0  0 
 49 50  2  0  0  0  0 
 49 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52 30  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C38H41N5O9/c1-18-22(5-9-34(44)39-17-38(51)52)32-16-33-25(8-12-37(49)50)21(4)29(43-33)15-31-24(7-11-36(47)48)20(3)28(42-31)14-30-23(6-10-35(45)46)19(2)27(40-30)13-26(18)41-32/h13-16,40,43H,5-12,17H2,1-4H3,(H,39,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)/b26-13-,27-13-,28-14-,29-15-,30-14-,31-15-,32-16-,33-16-

> <InChIKey>
PMWZWHXYQVJJPY-NVCPKAQJSA-N

> <SMILES>
O=C(O)CCC=1C=2NC(C1C)=CC3=NC(=CC=4NC(C=C5N=C(C2)C(=C5C)CCC(=O)NCC(O)=O)=C(C4CCC(=O)O)C)C(=C3CCC(=O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C38H41N5O9

> <Major_Isotope_Mass>
711.290427892

> <ALogP>
4.920399999999999

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00658

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Coproporphyrin III

> <Precursor_SMILES>
CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(C)C(CCC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CCC(O)=O)=C4C)/C(C)=C3CCC(O)=O

> <Precursor_InChI>
InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

> <Precursor_InChIKey>
JWFCYWSMNRLXLX-UJJXFSCMSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
654.2689

$$$$
BTM00659
  CDK     09212211122D

 52 56  0  0  0  0  0  0  0  0999 V2000
    8.1725    3.3670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2251    4.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7443    4.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108    2.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300    2.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100    1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    3.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300    3.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8476    5.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200    3.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    3.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200    1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7800   -0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200   -1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400   -1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -3.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200   -3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -3.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300   -1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100   -1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7700   -0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300   -2.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300   -3.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8467   -5.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2117   -2.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7506   -4.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2323   -4.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1752   -3.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7712   -5.9263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -3.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7000   -2.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1812   -2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7167   -4.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1979   -4.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1436   -3.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7334   -5.9359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727   -5.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7000    2.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400    3.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8736    5.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2736    5.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072    7.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3409    8.1551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072    7.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1803    2.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2536    7.8119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7728    7.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8254    8.7358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2394    6.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7585    5.9319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  5  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  8 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
  6 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 20 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 24 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
 18 32  2  0  0  0  0 
 32 33  1  0  0  0  0 
 16 33  2  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 32 39  1  0  0  0  0 
 14 40  1  0  0  0  0 
 40 41  2  0  0  0  0 
 12 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 44 45  2  0  0  0  0 
 44 46  1  0  0  0  0 
 40 47  1  0  0  0  0 
 48 49  1  0  0  0  0 
 49 50  2  0  0  0  0 
 49 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C38H41N5O9/c1-18-22(5-9-34(44)39-17-38(51)52)32-16-33-25(8-12-37(49)50)20(3)27(41-33)13-26-19(2)23(6-10-35(45)46)30(40-26)15-29-21(4)24(7-11-36(47)48)31(42-29)14-28(18)43-32/h13-16,40,43H,5-12,17H2,1-4H3,(H,39,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)/b26-13-,27-13-,28-14-,29-15-,30-15-,31-14-,32-16-,33-16-

> <InChIKey>
AJDPNEQNCUJUSC-GALQPKEPSA-N

> <SMILES>
O=C(CCC=1C=2NC(C1C)=CC3=NC(=CC=4NC(C=C5N=C(C2)C(=C5C)CCC(=O)O)=C(C4CCC(=O)O)C)C(=C3CCC(=O)O)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C38H41N5O9

> <Major_Isotope_Mass>
711.290427892

> <ALogP>
4.920399999999999

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00659

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Coproporphyrin III

> <Precursor_SMILES>
CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(C)C(CCC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CCC(O)=O)=C4C)/C(C)=C3CCC(O)=O

> <Precursor_InChI>
InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

> <Precursor_InChIKey>
JWFCYWSMNRLXLX-UJJXFSCMSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
654.2689

$$$$
BTM00660
  CDK     09212211122D

 37 41  0  0  1  0  0  0  0  0999 V2000
   -5.5431   -3.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2442   -2.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442   -3.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442   -2.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442   -1.1582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3442   -0.4082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9558   -1.1582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2558   -0.4082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2558    1.0918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6758    1.5518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9722    2.3065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    3.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760    3.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480    4.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2400    4.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5658    0.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6758   -0.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130    2.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558    1.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442    1.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558   -2.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442   -3.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442    0.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442   -0.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2442   -1.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5648    3.8064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5641    2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8825    1.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1838    2.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8745    0.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1716   -0.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5843   -0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2846    0.0430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2739    1.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5843   -2.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8833   -2.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2852   -2.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  5  4  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  1  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 10 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  8 17  1  1  0  0  0 
  9 18  1  1  0  0  0 
  9 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  6 20  1  1  0  0  0 
  7 21  1  6  0  0  0 
 21 22  1  0  0  0  0 
  4 22  1  0  0  0  0 
  5 23  1  1  0  0  0 
  5 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2 25  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 11  1  0  0  0  0 
 32 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C27H38O10/c1-25-8-5-14(29)11-13(25)3-4-15-16(25)6-9-26(2)17(15)7-10-27(26,18(30)12-28)37-24-21(33)19(31)20(32)22(36-24)23(34)35/h11,15-17,19-22,24,28,31-33H,3-10,12H2,1-2H3,(H,34,35)/t15-,16+,17+,19?,20?,21?,22?,24?,25+,26+,27+/m1/s1

> <InChIKey>
IPMDOVONTFTASY-NTIGRKELSA-N

> <SMILES>
O=C1C=C2[C@]([C@@H]3[C@H]([C@H]4[C@]([C@@](OC5OC(C(C(C5O)O)O)C(O)=O)(C(=O)CO)CC4)(C)CC3)CC2)(C)CC1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C27H38O10

> <Major_Isotope_Mass>
522.246497416

> <ALogP>
-2.000000000000004

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00660

> <Reaction>
17-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0163

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Cortodoxone

> <Precursor_SMILES>
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO

> <Precursor_InChI>
InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1

> <Precursor_InChIKey>
WHBHBVVOGNECLV-OBQKJFGGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
346.2144

$$$$
BTM00661
  CDK     09212211122D

 30 33  0  0  1  0  0  0  0  0999 V2000
   -1.5631    1.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642    0.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642   -0.5082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5642   -1.2582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5642   -2.7582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8642   -3.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642   -2.7582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4631   -3.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642   -1.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8642   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642   -3.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0358   -2.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0358   -1.2582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3358   -0.5082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7558   -0.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6458    0.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7558    1.4518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3358    0.9918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0358    1.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930    2.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0522    2.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480    3.2595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4560    3.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8280    4.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    4.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642    0.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7618   -5.7587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4628   -5.0084    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9496   -6.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9857   -4.7477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  1  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  4 10  1  0  0  0  0 
  5 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 12  1  6  0  0  0 
  3 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  1  0  0  0 
 15 16  1  0  0  0  0 
 17 16  1  1  0  0  0 
 17 18  1  0  0  0  0 
 14 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
  2 19  1  0  0  0  0 
 18 20  1  1  0  0  0 
 17 21  1  6  0  0  0 
 17 22  1  0  0  0  0 
 22 23  1  1  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  4 26  1  1  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 30  2  0  0  0  0 
 28  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H34O8S/c1-19-7-5-13(29-30(26,27)28)9-12(19)3-4-14-15-6-8-21(25,17(24)11-22)20(15,2)10-16(23)18(14)19/h12-15,17-18,22,24-25H,3-11H2,1-2H3,(H,26,27,28)/t12-,13-,14+,15+,17+,18-,19+,20+,21+/m1/s1

> <InChIKey>
OUPGTJHQLIZVLO-AZQJGLEESA-N

> <SMILES>
O=C1[C@@H]2[C@@]3([C@@H](C[C@H](OS(O)(=O)=O)CC3)CC[C@H]2[C@@H]4CC[C@]([C@]4(C1)C)(O)[C@@H](O)CO)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H34O8S

> <Major_Isotope_Mass>
446.197439048

> <ALogP>
-1.6874999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00661

> <Reaction>
3-OH-Sulfation of sterol

> <Reaction_ID>
BTMR0503

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Cortolone

> <Precursor_SMILES>
[H][C@@]12CC[C@](O)([C@@H](O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C

> <Precursor_InChI>
InChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,17-18,22-23,25-26H,3-11H2,1-2H3/t12-,13-,14+,15+,17+,18-,19+,20+,21+/m1/s1

> <Precursor_InChIKey>
JXCOSKURGJMQSG-AZQJGLEESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
366.2406

$$$$
BTM00662
  CDK     09212211122D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.5887    3.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938    1.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974    1.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1919    1.7751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4935    1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987   -0.4704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7900    1.7840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1867    3.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    1.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147    3.2753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3142    4.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6046    3.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9016    4.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128    1.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9143    1.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2946    1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955   -0.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3140    5.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129    6.2763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148    6.2759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
 10  3  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H17N3O8/c1-13(10(11)12)2-3(14)20-9-6(17)4(15)5(16)7(21-9)8(18)19/h4-7,9,15-17H,2H2,1H3,(H3,11,12)(H,18,19)

> <InChIKey>
VJBPVKAPYXKCKN-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CN(C(=N)N)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H17N3O8

> <Major_Isotope_Mass>
307.101564504

> <ALogP>
-2.6109999999999998

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00662

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Creatine

> <Precursor_SMILES>
CN(CC(O)=O)C(N)=N

> <Precursor_InChI>
InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)

> <Precursor_InChIKey>
CVSVTCORWBXHQV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
131.0694

$$$$
BTM00663
  CDK     09212211122D

 13 12  0  0  0  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12N4O3/c1-10(6(7)8)3-4(11)9-2-5(12)13/h2-3H2,1H3,(H3,7,8)(H,9,11)(H,12,13)

> <InChIKey>
ANLYNOXRGWHKMI-UHFFFAOYSA-N

> <SMILES>
O=C(CN(C(=N)N)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12N4O3

> <Major_Isotope_Mass>
188.090940244

> <ALogP>
-1.6454000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00663

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Creatine

> <Precursor_SMILES>
CN(CC(O)=O)C(N)=N

> <Precursor_InChI>
InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)

> <Precursor_InChIKey>
CVSVTCORWBXHQV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
131.0694

$$$$
BTM00664
  CDK     09212211122D

 34 38  0  0  1  0  0  0  0  0999 V2000
    3.4294    7.4461    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.3955    8.5936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1569    6.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624    5.0322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3311    3.8435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1680    3.8956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.5995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6600    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -2.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6121    3.0093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6717    4.5124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7524    5.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7236    6.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3976    8.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6726   10.4342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270    9.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259    9.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7723    7.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    6.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8724    5.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3613    5.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1611    4.0079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0703    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5690    6.6872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612    7.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574    9.2236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  9 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  8 16  1  0  0  0  0 
 13 17  1  0  0  0  0 
  7 18  1  0  0  0  0 
 19 18  1  1  0  0  0 
  4 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
  1 21  1  0  0  0  0 
  1 22  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28  6  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 26 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H20N5O12P/c17-12-5-13(19-2-18-12)21(3-20-5)14-11(9-4(30-14)1-29-34(27,28)33-9)32-16-8(24)6(22)7(23)10(31-16)15(25)26/h2-4,6-11,14,16,22-24H,1H2,(H,25,26)(H,27,28)(H2,17,18,19)/t4-,6?,7?,8?,9-,10?,11-,14-,16?/m1/s1

> <InChIKey>
MUKRXZDWFSFERR-IAGZDHQZSA-N

> <SMILES>
P1(=O)(O[C@H]2[C@@H](OC3OC(C(O)=O)C(C(C3O)O)O)[C@H](N4C5=NC=NC(=C5N=C4)N)O[C@@H]2CO1)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H20N5O12P

> <Major_Isotope_Mass>
505.08460771

> <ALogP>
-3.073799999999999

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00664

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Cyclic AMP

> <Precursor_SMILES>
NC1=C2N=CN([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)C2=NC=N1

> <Precursor_InChI>
InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1

> <Precursor_InChIKey>
IVOMOUWHDPKRLL-KQYNXXCUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
329.0525

$$$$
BTM00665
  CDK     09212211122D

 34 38  0  0  1  0  0  0  0  0999 V2000
    3.4294    7.4461    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.3955    8.5936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1569    6.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624    5.0322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3311    3.8435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1680    3.8956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.5995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6600    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -2.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6121    3.0093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6717    4.5124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7524    5.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7236    6.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3976    8.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5418   -3.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979   -5.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9243   -5.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1947   -5.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5207   -5.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1386   -3.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4090   -2.7172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8122   -2.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7569   -1.3136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9796   -7.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3054   -8.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091   -8.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  9 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  8 16  1  0  0  0  0 
 13 17  1  0  0  0  0 
  7 18  1  0  0  0  0 
 19 18  1  1  0  0  0 
  4 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
  1 21  1  0  0  0  0 
  1 22  1  0  0  0  0 
 17 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H20N5O12P/c22-6-7(23)11(16(26)27)32-14(8(6)24)20-12-5-13(18-2-17-12)21(3-19-5)15-9(25)10-4(31-15)1-30-34(28,29)33-10/h2-4,6-11,14-15,22-25H,1H2,(H,26,27)(H,28,29)(H,17,18,20)/t4-,6?,7?,8?,9-,10-,11?,14?,15-/m1/s1

> <InChIKey>
ZRCHPQDPHDVVGI-GGIKJSBMSA-N

> <SMILES>
P1(=O)(O[C@H]2[C@@H](O)[C@H](N3C4=NC=NC(=C4N=C3)NC5OC(C(O)C(O)C5O)C(O)=O)O[C@@H]2CO1)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H20N5O12P

> <Major_Isotope_Mass>
505.08460771

> <ALogP>
-2.9269999999999987

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00665

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Cyclic AMP

> <Precursor_SMILES>
NC1=C2N=CN([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)C2=NC=N1

> <Precursor_InChI>
InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1

> <Precursor_InChIKey>
IVOMOUWHDPKRLL-KQYNXXCUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
329.0525

$$$$
BTM00666
  CDK     09212211122D

 26 29  0  0  1  0  0  0  0  0999 V2000
    3.4294    7.4461    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.3955    8.5936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1569    6.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624    5.0322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3311    3.8435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1680    3.8956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.5995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6600    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -2.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6121    3.0093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6717    4.5124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7524    5.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7236    6.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3976    8.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714    5.2721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8724    5.2199    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5542    5.6837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0813    6.7053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  9 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  8 16  1  0  0  0  0 
 13 17  1  0  0  0  0 
  7 18  1  0  0  0  0 
 19 18  1  1  0  0  0 
  4 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
  1 21  1  0  0  0  0 
  1 22  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  2  0  0  0  0 
 24  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H12N5O9PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(24-26(18,19)20)6-4(22-10)1-21-25(16,17)23-6/h2-4,6-7,10H,1H2,(H,16,17)(H2,11,12,13)(H,18,19,20)/t4-,6-,7-,10-/m1/s1

> <InChIKey>
LMWIMZXYPUZUOU-KQYNXXCUSA-N

> <SMILES>
P1(=O)(O[C@H]2[C@@H](OS(O)(=O)=O)[C@H](N3C4=NC=NC(=C4N=C3)N)O[C@@H]2CO1)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H12N5O9PS

> <Major_Isotope_Mass>
409.009334594

> <ALogP>
-1.4779

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00666

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Cyclic AMP

> <Precursor_SMILES>
NC1=C2N=CN([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)C2=NC=N1

> <Precursor_InChI>
InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1

> <Precursor_InChIKey>
IVOMOUWHDPKRLL-KQYNXXCUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
329.0525

$$$$
BTM00667
  CDK     09212211122D

 25 26  0  0  1  0  0  0  0  0999 V2000
    4.4853    4.7736    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9853    4.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0501    3.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838    2.1384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7353    1.4876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0867    2.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4205    3.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7353   -0.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4363   -0.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0343   -0.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5877    3.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4326    2.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1455    5.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169    5.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7694    7.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2313    7.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2485    6.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7088    6.7445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8175    4.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8451    3.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3341    4.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8978    3.1779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6682    8.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1294    9.2644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6440   10.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  1  7  1  0  0  0  0 
  5  8  1  6  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
  3 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 14 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H17NO10S/c15-6-7(16)9(11(20)21)23-13(8(6)17)24-12(22)5-3-25-2-1-4(14-5)10(18)19/h4,6-9,13,15-17H,1-3H2,(H,18,19)(H,20,21)/t4-,6?,7?,8?,9?,13?/m1/s1

> <InChIKey>
FDQAUGGUNJLPIG-TYLURRRZSA-N

> <SMILES>
S1CC(=N[C@H](CC1)C(=O)O)C(=O)OC2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H17NO10S

> <Major_Isotope_Mass>
379.057316744

> <ALogP>
-2.4321

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00667

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Cystathionine ketimine

> <Precursor_SMILES>
OC(=O)[C@H]1CCSCC(=N1)C(O)=O

> <Precursor_InChI>
InChI=1S/C7H9NO4S/c9-6(10)4-1-2-13-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/t4-/m1/s1

> <Precursor_InChIKey>
XJUQJVUYGRTQGI-SCSAIBSYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
203.0252

$$$$
BTM00668
  CDK     09212211122D

 25 26  0  0  1  0  0  0  0  0999 V2000
   -1.1786   -2.6197    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286   -1.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9766    0.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4100    0.5178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6494   -0.3272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7614   -1.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6619   -2.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9484    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9484    1.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2474   -0.3272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0436    1.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3985    2.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5060    0.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5465    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5517    1.9410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8486    2.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1416    1.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4360    2.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1549    0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4590   -0.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8394   -0.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8455   -1.8177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8432    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1395    4.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5415    4.9416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  1  7  1  0  0  0  0 
  5  8  1  6  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
  3 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 14 10  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H17NO10S/c15-6-7(16)9(11(20)21)23-13(8(6)17)24-12(22)4-1-2-25-3-5(14-4)10(18)19/h4,6-9,13,15-17H,1-3H2,(H,18,19)(H,20,21)/t4-,6?,7?,8?,9?,13?/m1/s1

> <InChIKey>
OSHRCKIJAOEHEZ-TYLURRRZSA-N

> <SMILES>
S1CC(=N[C@H](CC1)C(=O)OC2OC(C(O)C(O)C2O)C(O)=O)C(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H17NO10S

> <Major_Isotope_Mass>
379.057316744

> <ALogP>
-2.4321

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00668

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Cystathionine ketimine

> <Precursor_SMILES>
OC(=O)[C@H]1CCSCC(=N1)C(O)=O

> <Precursor_InChI>
InChI=1S/C7H9NO4S/c9-6(10)4-1-2-13-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/t4-/m1/s1

> <Precursor_InChIKey>
XJUQJVUYGRTQGI-SCSAIBSYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
203.0252

$$$$
BTM00669
  CDK     09212211122D

 17 17  0  0  1  0  0  0  0  0999 V2000
    2.3483    4.4231    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8483    4.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0869    3.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2468    1.7880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983    1.1372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9497    1.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2835    3.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -0.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993   -1.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8973   -1.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5493    3.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5696    2.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3584    7.1185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8960    6.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8757    7.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4539    5.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915    5.0175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  1  7  1  0  0  0  0 
  5  8  1  6  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
  3 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H12N2O5S/c12-7(13)3-10-8(14)6-4-17-2-1-5(11-6)9(15)16/h5H,1-4H2,(H,10,14)(H,12,13)(H,15,16)/t5-/m1/s1

> <InChIKey>
WLMRTVMTLSKNOI-RXMQYKEDSA-N

> <SMILES>
S1CC(=N[C@H](CC1)C(=O)O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H12N2O5S

> <Major_Isotope_Mass>
260.046692484

> <ALogP>
-1.4665000000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00669

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Cystathionine ketimine

> <Precursor_SMILES>
OC(=O)[C@H]1CCSCC(=N1)C(O)=O

> <Precursor_InChI>
InChI=1S/C7H9NO4S/c9-6(10)4-1-2-13-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/t4-/m1/s1

> <Precursor_InChIKey>
XJUQJVUYGRTQGI-SCSAIBSYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
203.0252

$$$$
BTM00670
  CDK     09212211122D

 17 17  0  0  1  0  0  0  0  0999 V2000
   -1.0249   -2.0543    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749   -0.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229    0.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2563    1.0832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4956    0.2382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6077   -1.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5082   -2.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7947    0.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7947    2.4882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1973    1.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2448    3.1740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6597    1.4069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9908    0.9882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6918    0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6918   -1.2618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3928    0.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0937    0.2382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  1  7  1  0  0  0  0 
  5  8  1  6  0  0  0 
  8  9  2  0  0  0  0 
  3 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H12N2O5S/c12-7(13)3-10-8(14)5-1-2-17-4-6(11-5)9(15)16/h5H,1-4H2,(H,10,14)(H,12,13)(H,15,16)/t5-/m1/s1

> <InChIKey>
JLNYRTVVTFAFQL-RXMQYKEDSA-N

> <SMILES>
S1CC(=N[C@H](CC1)C(=O)NCC(O)=O)C(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H12N2O5S

> <Major_Isotope_Mass>
260.046692484

> <ALogP>
-1.4665000000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00670

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Cystathionine ketimine

> <Precursor_SMILES>
OC(=O)[C@H]1CCSCC(=N1)C(O)=O

> <Precursor_InChI>
InChI=1S/C7H9NO4S/c9-6(10)4-1-2-13-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/t4-/m1/s1

> <Precursor_InChIKey>
XJUQJVUYGRTQGI-SCSAIBSYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
203.0252

$$$$
BTM00671
  CDK     09212211122D

 29 31  0  0  1  0  0  0  0  0999 V2000
    4.2524   -3.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5503   -2.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8493   -3.0984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1588   -2.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4616   -3.0738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1543   -0.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8293   -0.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5457   -0.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366   -0.1240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0609    1.3618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933    1.6525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9651    3.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714    3.1516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8632    0.3505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8818   -0.7506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5903   -2.2220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3736    0.1744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -6.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9998   -5.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887   -4.8217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0981   -3.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6854   -2.4234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2186   -1.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6977   -1.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999   -0.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2926   -2.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7810   -2.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810   -3.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648   -5.3664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  9  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 12 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  1  0  0  0 
 14 17  1  6  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 17  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H21N3O11/c16-5-1-2-18(15(26)17-5)12-9(23)10(4(3-19)27-12)28-14-8(22)6(20)7(21)11(29-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H2,16,17,26)/t4-,6?,7?,8?,9+,10-,11?,12-,14?/m1/s1

> <InChIKey>
JRDPFGVHXVCSSP-PPLUKQNCSA-N

> <SMILES>
O=C1N=C(N)C=CN1[C@@H]2O[C@H](CO)[C@H]([C@@H]2O)OC3OC(C(O)=O)C(C(C3O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H21N3O11

> <Major_Isotope_Mass>
419.11760849200004

> <ALogP>
-3.3926

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00671

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Cytarabine

> <Precursor_SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1

> <Precursor_InChIKey>
UHDGCWIWMRVCDJ-CCXZUQQUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
243.0855

$$$$
BTM00672
  CDK     09212211122D

 29 31  0  0  1  0  0  0  0  0999 V2000
    1.1309   -2.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1670   -3.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661   -2.6018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7756   -3.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0783   -2.6264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711   -4.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460   -5.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625   -4.8440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1467   -5.5762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3223   -7.0620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7900   -7.3527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4182   -8.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9119   -8.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -6.0507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5014   -4.9496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7929   -3.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0096   -5.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3279   -4.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9062   -4.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6094   -5.9754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7812   -3.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3586   -3.9911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2129   -2.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5075   -1.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3830   -0.5416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9517   -1.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2531    0.4191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0758   -2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4987   -1.5778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  9  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 12 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  1  0  0  0 
 14 17  1  6  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 16  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H21N3O11/c16-5-1-2-18(15(26)17-5)12-10(6(20)4(3-19)27-12)28-14-9(23)7(21)8(22)11(29-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H2,16,17,26)/t4-,6-,7?,8?,9?,10+,11?,12-,14?/m1/s1

> <InChIKey>
QAXBXVFLBIIZFV-KJNCDOFMSA-N

> <SMILES>
O=C1N=C(N)C=CN1[C@@H]2O[C@H](CO)[C@H]([C@@H]2OC3OC(C(O)=O)C(C(C3O)O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H21N3O11

> <Major_Isotope_Mass>
419.11760849200004

> <ALogP>
-3.3926

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00672

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Cytarabine

> <Precursor_SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1

> <Precursor_InChIKey>
UHDGCWIWMRVCDJ-CCXZUQQUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
243.0855

$$$$
BTM00673
  CDK     09212211122D

 29 31  0  0  1  0  0  0  0  0999 V2000
    3.1135   -7.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1112   -5.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4102   -4.7756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3997   -3.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6950   -2.5010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1052   -2.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7802   -3.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8167   -4.7835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280   -5.5511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8466   -4.9603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8322   -6.0860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3259   -5.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1914   -7.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697   -7.3692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3932   -7.0377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5218   -8.0258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6619   -8.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9362   -4.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4430   -4.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5730   -2.9315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8197   -5.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3257   -5.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6852   -7.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5491   -8.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9265   -9.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0652   -8.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9390   -9.3240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6837   -6.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1766   -6.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  9  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 12 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  1  0  0  0 
 14 17  1  6  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 13  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H21N3O11/c16-5-1-2-18(15(26)17-5)12-9(22)6(19)4(28-12)3-27-14-10(23)7(20)8(21)11(29-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H2,16,17,26)/t4-,6-,7?,8?,9+,10?,11?,12-,14?/m1/s1

> <InChIKey>
GUMILTWPGDDUCX-QJAAAJOKSA-N

> <SMILES>
O=C1N=C(N)C=CN1[C@@H]2O[C@H](COC3OC(C(O)=O)C(C(C3O)O)O)[C@H]([C@@H]2O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H21N3O11

> <Major_Isotope_Mass>
419.11760849200004

> <ALogP>
-3.3926

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00673

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Cytarabine

> <Precursor_SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1

> <Precursor_InChIKey>
UHDGCWIWMRVCDJ-CCXZUQQUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
243.0855

$$$$
BTM00674
  CDK     09212211122D

 29 31  0  0  1  0  0  0  0  0999 V2000
    1.1647    3.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1332    2.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322    3.2384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7417    2.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0445    3.2137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7372    0.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4122    0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    0.9962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805    0.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3562   -1.2218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8238   -1.5125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4520   -2.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9457   -3.0117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5539   -0.2106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5353    0.8906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8267    2.3620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0435   -0.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3398    2.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3326    0.9565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6282    0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9311    0.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2264    0.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9383    2.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2411    3.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6426    3.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6506    4.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6203   -1.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9153   -2.0578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3173   -2.0441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  9  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 12 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  1  0  0  0 
 14 17  1  6  0  0  0 
  5 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H21N3O11/c19-3-4-6(20)10(24)13(28-4)18-2-1-5(17-15(18)27)16-12-9(23)7(21)8(22)11(29-12)14(25)26/h1-2,4,6-13,19-24H,3H2,(H,25,26)(H,16,17,27)/t4-,6-,7?,8?,9?,10+,11?,12?,13-/m1/s1

> <InChIKey>
FSJKTUZUQSXEEJ-JUWWUKHGSA-N

> <SMILES>
O=C1N=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=CN1[C@@H]3O[C@H](CO)[C@H]([C@@H]3O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H21N3O11

> <Major_Isotope_Mass>
419.11760849200004

> <ALogP>
-3.2457999999999996

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00674

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Cytarabine

> <Precursor_SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1

> <Precursor_InChIKey>
UHDGCWIWMRVCDJ-CCXZUQQUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
243.0855

$$$$
BTM00675
  CDK     09212211122D

 21 22  0  0  1  0  0  0  0  0999 V2000
    2.8664   -4.8543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1631   -2.6043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1527   -1.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4480   -0.3297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581   -0.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5331   -1.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5696   -2.6121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2809   -3.3798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0937   -2.7890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792   -3.9147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5730   -3.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4385   -5.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3167   -5.1979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1461   -4.8663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2747   -5.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090   -6.5760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7978   -6.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9322   -4.8657    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5379   -3.4185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2890   -4.2260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  9  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 12 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  1  0  0  0 
 14 17  1  6  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  2  0  0  0  0 
 19 13  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H13N3O8S/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H,16,17,18)/t4-,6-,7+,8-/m1/s1

> <InChIKey>
GSRRMZKNGWBOAT-CCXZUQQUSA-N

> <SMILES>
O=C1N=C(N)C=CN1[C@@H]2O[C@H](COS(O)(=O)=O)[C@H]([C@@H]2O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H13N3O8S

> <Major_Isotope_Mass>
323.04233537600004

> <ALogP>
-1.7967

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00675

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Cytarabine

> <Precursor_SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1

> <Precursor_InChIKey>
UHDGCWIWMRVCDJ-CCXZUQQUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
243.0855

$$$$
BTM00676
  CDK     09212211122D

 21 22  0  0  1  0  0  0  0  0999 V2000
    2.6228   -3.8651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205   -2.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9195   -1.6151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9091   -0.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2044    0.6595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6145    0.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895   -0.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260   -1.6229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373   -2.3906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3373   -1.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228   -2.9255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8166   -2.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6821   -4.0136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5603   -4.2087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0975   -3.8772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0311   -4.8653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526   -5.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2345   -7.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6422   -5.7630    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5570   -4.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1023   -5.4191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  9  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 12 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  1  0  0  0 
 14 17  1  6  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  2  0  0  0  0 
 19 17  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H13N3O8S/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H,16,17,18)/t4-,6+,7-,8-/m1/s1

> <InChIKey>
BMUHXBBTDWZMCG-PXBUCIJWSA-N

> <SMILES>
O=C1N=C(N)C=CN1[C@@H]2O[C@H](CO)[C@H]([C@@H]2O)OS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H13N3O8S

> <Major_Isotope_Mass>
323.042335376

> <ALogP>
-1.7967

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00676

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Cytarabine

> <Precursor_SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1

> <Precursor_InChIKey>
UHDGCWIWMRVCDJ-CCXZUQQUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
243.0855

$$$$
BTM00677
  CDK     09212211122D

 21 22  0  0  1  0  0  0  0  0999 V2000
    1.9840   -3.4187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819   -2.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810   -3.4168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8905   -2.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1932   -3.3922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8860   -1.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5610   -0.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2774   -1.1746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9683   -0.4424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7926    1.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3250    1.3341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3032    2.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970    2.8333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4051    0.0322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6135   -1.0690    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3220   -2.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8947   -0.1440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895   -4.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0980   -3.0237    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3273   -1.5413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5976   -2.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  9  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 12 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  1  0  0  0 
 14 17  1  6  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  2  0  0  0  0 
 19 16  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H13N3O8S/c10-5-1-2-12(9(15)11-5)8-7(20-21(16,17)18)6(14)4(3-13)19-8/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H,16,17,18)/t4-,6-,7+,8-/m1/s1

> <InChIKey>
HPULIWKPPSAYDN-CCXZUQQUSA-N

> <SMILES>
O=C1N=C(N)C=CN1[C@@H]2O[C@H](CO)[C@H]([C@@H]2OS(O)(=O)=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H13N3O8S

> <Major_Isotope_Mass>
323.042335376

> <ALogP>
-1.7967

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00677

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Cytarabine

> <Precursor_SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1

> <Precursor_InChIKey>
UHDGCWIWMRVCDJ-CCXZUQQUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
243.0855

$$$$
BTM00678
  CDK     09212211122D

 29 31  0  0  1  0  0  0  0  0999 V2000
    4.2524   -3.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5503   -2.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8493   -3.0984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1588   -2.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4616   -3.0738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1543   -0.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8293   -0.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5457   -0.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366   -0.1240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0609    1.3618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933    1.6525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9651    3.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714    3.1516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8632    0.3505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8818   -0.7506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5903   -2.2220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3736    0.1744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -6.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9998   -5.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887   -4.8217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0981   -3.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6854   -2.4234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2186   -1.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6977   -1.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999   -0.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2926   -2.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7810   -2.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810   -3.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648   -5.3664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  9  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 12 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 14 17  1  6  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 17  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H21N3O11/c16-5-1-2-18(15(26)17-5)12-9(23)10(4(3-19)27-12)28-14-8(22)6(20)7(21)11(29-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H2,16,17,26)/t4-,6?,7?,8?,9-,10-,11?,12-,14?/m1/s1

> <InChIKey>
JRDPFGVHXVCSSP-PVHCGJJISA-N

> <SMILES>
O=C1N=C(N)C=CN1[C@@H]2O[C@H](CO)[C@H]([C@H]2O)OC3OC(C(O)=O)C(C(C3O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H21N3O11

> <Major_Isotope_Mass>
419.117608492

> <ALogP>
-3.3926

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00678

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Cytidine

> <Precursor_SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1

> <Precursor_InChIKey>
UHDGCWIWMRVCDJ-XVFCMESISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
243.0855

$$$$
BTM00679
  CDK     09212211122D

 29 31  0  0  1  0  0  0  0  0999 V2000
    1.1309   -2.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1670   -3.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661   -2.6018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7756   -3.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0783   -2.6264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711   -4.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460   -5.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625   -4.8440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1467   -5.5762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3223   -7.0620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7900   -7.3527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4182   -8.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9119   -8.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -6.0507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5014   -4.9496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7929   -3.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0096   -5.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3279   -4.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9062   -4.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6094   -5.9754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7812   -3.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3586   -3.9911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2129   -2.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5075   -1.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3830   -0.5416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9517   -1.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2531    0.4191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0758   -2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4987   -1.5778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  9  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 12 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 14 17  1  6  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 16  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H21N3O11/c16-5-1-2-18(15(26)17-5)12-10(6(20)4(3-19)27-12)28-14-9(23)7(21)8(22)11(29-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H2,16,17,26)/t4-,6-,7?,8?,9?,10-,11?,12-,14?/m1/s1

> <InChIKey>
QAXBXVFLBIIZFV-ZAYZUTAZSA-N

> <SMILES>
O=C1N=C(N)C=CN1[C@@H]2O[C@H](CO)[C@H]([C@H]2OC3OC(C(O)=O)C(C(C3O)O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H21N3O11

> <Major_Isotope_Mass>
419.11760849200004

> <ALogP>
-3.3926

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00679

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Cytidine

> <Precursor_SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1

> <Precursor_InChIKey>
UHDGCWIWMRVCDJ-XVFCMESISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
243.0855

$$$$
BTM00680
  CDK     09212211122D

 29 31  0  0  1  0  0  0  0  0999 V2000
    3.1135   -7.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1112   -5.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4102   -4.7756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3997   -3.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6950   -2.5010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1052   -2.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7802   -3.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8167   -4.7835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280   -5.5511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8466   -4.9603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8322   -6.0860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3259   -5.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1914   -7.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697   -7.3692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3932   -7.0377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5218   -8.0258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6619   -8.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9362   -4.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4430   -4.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5730   -2.9315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8197   -5.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3257   -5.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6852   -7.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5491   -8.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9265   -9.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0652   -8.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9390   -9.3240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6837   -6.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1766   -6.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  9  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 12 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 14 17  1  6  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 13  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H21N3O11/c16-5-1-2-18(15(26)17-5)12-9(22)6(19)4(28-12)3-27-14-10(23)7(20)8(21)11(29-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H2,16,17,26)/t4-,6-,7?,8?,9-,10?,11?,12-,14?/m1/s1

> <InChIKey>
GUMILTWPGDDUCX-XTESZCJMSA-N

> <SMILES>
O=C1N=C(N)C=CN1[C@@H]2O[C@H](COC3OC(C(O)=O)C(C(C3O)O)O)[C@H]([C@H]2O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H21N3O11

> <Major_Isotope_Mass>
419.11760849200004

> <ALogP>
-3.3926

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00680

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Cytidine

> <Precursor_SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1

> <Precursor_InChIKey>
UHDGCWIWMRVCDJ-XVFCMESISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
243.0855

$$$$
BTM00681
  CDK     09212211122D

 29 31  0  0  1  0  0  0  0  0999 V2000
    1.1647    3.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1332    2.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322    3.2384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7417    2.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0445    3.2137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7372    0.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4122    0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    0.9962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805    0.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3562   -1.2218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8238   -1.5125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4520   -2.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9457   -3.0117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5539   -0.2106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5353    0.8906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8267    2.3620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0435   -0.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3398    2.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3326    0.9565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6282    0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9311    0.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2264    0.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9383    2.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2411    3.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6426    3.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6506    4.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6203   -1.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9153   -2.0578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3173   -2.0441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  9  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 12 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 14 17  1  6  0  0  0 
  5 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H21N3O11/c19-3-4-6(20)10(24)13(28-4)18-2-1-5(17-15(18)27)16-12-9(23)7(21)8(22)11(29-12)14(25)26/h1-2,4,6-13,19-24H,3H2,(H,25,26)(H,16,17,27)/t4-,6-,7?,8?,9?,10-,11?,12?,13-/m1/s1

> <InChIKey>
FSJKTUZUQSXEEJ-QLZIKRHHSA-N

> <SMILES>
O=C1N=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=CN1[C@@H]3O[C@H](CO)[C@H]([C@H]3O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H21N3O11

> <Major_Isotope_Mass>
419.117608492

> <ALogP>
-3.2457999999999996

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00681

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Cytidine

> <Precursor_SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1

> <Precursor_InChIKey>
UHDGCWIWMRVCDJ-XVFCMESISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
243.0855

$$$$
BTM00682
  CDK     09212211122D

 21 22  0  0  1  0  0  0  0  0999 V2000
    2.8664   -4.8543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1631   -2.6043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1527   -1.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4480   -0.3297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581   -0.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5331   -1.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5696   -2.6121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2809   -3.3798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0937   -2.7890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792   -3.9147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5730   -3.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4385   -5.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3167   -5.1979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1461   -4.8663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2747   -5.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090   -6.5760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7978   -6.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9322   -4.8657    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5379   -3.4185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2890   -4.2260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  9  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 12 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 14 17  1  6  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  2  0  0  0  0 
 19 13  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H13N3O8S/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H,16,17,18)/t4-,6-,7-,8-/m1/s1

> <InChIKey>
GSRRMZKNGWBOAT-XVFCMESISA-N

> <SMILES>
O=C1N=C(N)C=CN1[C@@H]2O[C@H](COS(O)(=O)=O)[C@H]([C@H]2O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H13N3O8S

> <Major_Isotope_Mass>
323.042335376

> <ALogP>
-1.7967

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00682

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Cytidine

> <Precursor_SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1

> <Precursor_InChIKey>
UHDGCWIWMRVCDJ-XVFCMESISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
243.0855

$$$$
BTM00683
  CDK     09212211122D

 21 22  0  0  1  0  0  0  0  0999 V2000
    2.6228   -3.8651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205   -2.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9195   -1.6151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9091   -0.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2044    0.6595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6145    0.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895   -0.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260   -1.6229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373   -2.3906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3373   -1.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228   -2.9255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8166   -2.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6821   -4.0136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5603   -4.2087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0975   -3.8772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0311   -4.8653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526   -5.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2345   -7.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6422   -5.7630    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5570   -4.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1023   -5.4191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  9  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 12 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 14 17  1  6  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  2  0  0  0  0 
 19 17  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H13N3O8S/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H,16,17,18)/t4-,6-,7-,8-/m1/s1

> <InChIKey>
BMUHXBBTDWZMCG-XVFCMESISA-N

> <SMILES>
O=C1N=C(N)C=CN1[C@@H]2O[C@H](CO)[C@H]([C@H]2O)OS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H13N3O8S

> <Major_Isotope_Mass>
323.042335376

> <ALogP>
-1.7967

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00683

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Cytidine

> <Precursor_SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1

> <Precursor_InChIKey>
UHDGCWIWMRVCDJ-XVFCMESISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
243.0855

$$$$
BTM00684
  CDK     09212211122D

 21 22  0  0  1  0  0  0  0  0999 V2000
    1.9840   -3.4187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819   -2.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810   -3.4168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8905   -2.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1932   -3.3922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8860   -1.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5610   -0.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2774   -1.1746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9683   -0.4424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7926    1.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3250    1.3341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3032    2.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970    2.8333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4051    0.0322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6135   -1.0690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3220   -2.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8947   -0.1440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895   -4.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0980   -3.0237    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3273   -1.5413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5976   -2.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  9  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 12 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 14 17  1  6  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  2  0  0  0  0 
 19 16  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H13N3O8S/c10-5-1-2-12(9(15)11-5)8-7(20-21(16,17)18)6(14)4(3-13)19-8/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H,16,17,18)/t4-,6-,7-,8-/m1/s1

> <InChIKey>
HPULIWKPPSAYDN-XVFCMESISA-N

> <SMILES>
O=C1N=C(N)C=CN1[C@@H]2O[C@H](CO)[C@H]([C@H]2OS(O)(=O)=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H13N3O8S

> <Major_Isotope_Mass>
323.042335376

> <ALogP>
-1.7967

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00684

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Cytidine

> <Precursor_SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1

> <Precursor_InChIKey>
UHDGCWIWMRVCDJ-XVFCMESISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
243.0855

$$$$
BTM00685
  CDK     09212211122D

 22 22  0  0  1  0  0  0  0  0999 V2000
    1.2870    4.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887    3.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8851    4.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938    1.7661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2974    1.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1919    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4935    1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987   -0.4704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7900    1.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129    6.2763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3140    5.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148    6.2759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3142    4.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147    3.2753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    1.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2946    1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955   -0.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128    1.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9143    1.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6046    3.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9016    4.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  5  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H16O11/c12-4(13)2-1-3(9(17)18)21-11-7(16)5(14)6(15)8(22-11)10(19)20/h3,5-8,11,14-16H,1-2H2,(H,12,13)(H,17,18)(H,19,20)/t3-,5?,6?,7?,8?,11?/m1/s1

> <InChIKey>
OPFSZBSTTBRLGQ-MRMAMSEESA-N

> <SMILES>
O=C(O)[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)CCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H16O11

> <Major_Isotope_Mass>
324.069261332

> <ALogP>
-2.9949000000000003

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00685

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-2-Hydroxyglutaric acid

> <Precursor_SMILES>
O[C@H](CCC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/t3-/m1/s1

> <Precursor_InChIKey>
HWXBTNAVRSUOJR-GSVOUGTGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
148.0371

$$$$
BTM00686
  CDK     09212211122D

 22 22  0  0  1  0  0  0  0  0999 V2000
    7.4581    3.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4633    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7649    1.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    1.2182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1720   -0.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    1.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    1.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671    1.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    3.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9707    1.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309    1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414    3.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    4.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395    1.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410    1.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222   -0.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407    5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396    6.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415    6.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 11 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H16O11/c12-3(9(17)18)1-2-4(13)21-11-7(16)5(14)6(15)8(22-11)10(19)20/h3,5-8,11-12,14-16H,1-2H2,(H,17,18)(H,19,20)/t3-,5?,6?,7?,8?,11?/m1/s1

> <InChIKey>
VCSQIWCEIDHWHQ-MRMAMSEESA-N

> <SMILES>
O=C(O)[C@H](O)CCC(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H16O11

> <Major_Isotope_Mass>
324.069261332

> <ALogP>
-3.1524000000000005

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00686

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-2-Hydroxyglutaric acid

> <Precursor_SMILES>
O[C@H](CCC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/t3-/m1/s1

> <Precursor_InChIKey>
HWXBTNAVRSUOJR-GSVOUGTGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
148.0371

$$$$
BTM00687
  CDK     09212211122D

 22 22  0  0  1  0  0  0  0  0999 V2000
    2.2594    3.4502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646    1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681    1.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5662    1.2047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5713   -0.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    1.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1642    1.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4607    1.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4555    3.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7623    1.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335    1.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    3.4594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435    4.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339    3.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309    4.2188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9421    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2436    1.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239    1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248   -0.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433    5.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422    6.4605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3441    6.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 11  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H16O11/c12-3(1-2-4(13)14)10(20)22-11-7(17)5(15)6(16)8(21-11)9(18)19/h3,5-8,11-12,15-17H,1-2H2,(H,13,14)(H,18,19)/t3-,5?,6?,7?,8?,11?/m1/s1

> <InChIKey>
WVGKEUJBWQAAHF-MRMAMSEESA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)[C@H](O)CCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H16O11

> <Major_Isotope_Mass>
324.069261332

> <ALogP>
-3.1524000000000005

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00687

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-2-Hydroxyglutaric acid

> <Precursor_SMILES>
O[C@H](CCC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/t3-/m1/s1

> <Precursor_InChIKey>
HWXBTNAVRSUOJR-GSVOUGTGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
148.0371

$$$$
BTM00688
  CDK     09212211122D

 14 13  0  0  1  0  0  0  0  0999 V2000
    3.8971    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7584    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12  5  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H8O8S/c6-4(7)2-1-3(5(8)9)13-14(10,11)12/h3H,1-2H2,(H,6,7)(H,8,9)(H,10,11,12)/t3-/m1/s1

> <InChIKey>
UKKNBRYDBUDPJQ-GSVOUGTGSA-N

> <SMILES>
O=C(O)[C@H](OS(O)(=O)=O)CCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H8O8S

> <Major_Isotope_Mass>
227.993988216

> <ALogP>
-1.3990000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00688

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-2-Hydroxyglutaric acid

> <Precursor_SMILES>
O[C@H](CCC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/t3-/m1/s1

> <Precursor_InChIKey>
HWXBTNAVRSUOJR-GSVOUGTGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
148.0371

$$$$
BTM00689
  CDK     09212211122D

 14 13  0  0  1  0  0  0  0  0999 V2000
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H11NO6/c9-4(7(13)14)1-2-5(10)8-3-6(11)12/h4,9H,1-3H2,(H,8,10)(H,11,12)(H,13,14)/t4-/m1/s1

> <InChIKey>
SPALQEGCCZHPLG-SCSAIBSYSA-N

> <SMILES>
O=C(O)[C@H](O)CCC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H11NO6

> <Major_Isotope_Mass>
205.05863707199998

> <ALogP>
-2.186799999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00689

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
D-2-Hydroxyglutaric acid

> <Precursor_SMILES>
O[C@H](CCC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/t3-/m1/s1

> <Precursor_InChIKey>
HWXBTNAVRSUOJR-GSVOUGTGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
148.0371

$$$$
BTM00690
  CDK     09212211122D

 14 13  0  0  1  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H11NO6/c9-4(1-2-5(10)11)7(14)8-3-6(12)13/h4,9H,1-3H2,(H,8,14)(H,10,11)(H,12,13)/t4-/m1/s1

> <InChIKey>
VREWQRZLRRSEJT-SCSAIBSYSA-N

> <SMILES>
O=C([C@H](O)CCC(=O)O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H11NO6

> <Major_Isotope_Mass>
205.05863707199998

> <ALogP>
-2.186799999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00690

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
D-2-Hydroxyglutaric acid

> <Precursor_SMILES>
O[C@H](CCC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/t3-/m1/s1

> <Precursor_InChIKey>
HWXBTNAVRSUOJR-GSVOUGTGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
148.0371

$$$$
BTM00691
  CDK     09212211122D

 24 24  0  0  1  0  0  0  0  0999 V2000
    2.9244    0.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192    1.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2157    2.3387    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2105    3.8387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5173    1.5932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5225    0.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8137    2.3476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8086    3.8476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1154    1.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4118    2.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176    2.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212    1.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891    6.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902    6.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910    6.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904    4.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909    3.8389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9804    2.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708    1.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717    0.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5890    2.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8905    1.5932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5808    3.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8778    4.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 12  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O12/c13-1-3(14)5(16)6(17)4(15)2-23-12-9(20)7(18)8(19)10(24-12)11(21)22/h3,5-10,12-14,16-20H,1-2H2,(H,21,22)/t3-,5-,6-,7?,8?,9?,10?,12?/m1/s1

> <InChIKey>
BUFHYYCKNCEKCY-SGUJOZMBSA-N

> <SMILES>
O=C([C@@H](O)[C@H](O)[C@H](O)CO)COC1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O12

> <Major_Isotope_Mass>
356.09547607999997

> <ALogP>
-4.658099999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00691

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Fructose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1

> <Precursor_InChIKey>
BJHIKXHVCXFQLS-UYFOZJQFSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM00692
  CDK     09212211122D

 24 24  0  0  1  0  0  0  0  0999 V2000
    6.8086    3.8476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8137    2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5173    1.5932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5225    0.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2157    2.3387    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2105    3.8387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192    1.5842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9244    0.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176    2.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212    1.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1154    1.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4118    2.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891    6.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902    6.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910    6.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904    4.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909    3.8389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9804    2.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708    1.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717    0.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5890    2.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8905    1.5932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5808    3.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8778    4.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 10  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O12/c13-1-3(14)5(16)6(17)4(15)2-23-12-9(20)7(18)8(19)10(24-12)11(21)22/h4-10,12-13,15-20H,1-2H2,(H,21,22)/t4-,5-,6-,7?,8?,9?,10?,12?/m1/s1

> <InChIKey>
QETMUKZVNZDKCK-FQPFJYOGSA-N

> <SMILES>
O=C([C@@H](O)[C@H](O)[C@H](O)COC1OC(C(O)=O)C(C(C1O)O)O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O12

> <Major_Isotope_Mass>
356.09547607999997

> <ALogP>
-4.658099999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00692

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Fructose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1

> <Precursor_InChIKey>
BJHIKXHVCXFQLS-UYFOZJQFSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM00693
  CDK     09212211122D

 24 24  0  0  1  0  0  0  0  0999 V2000
    6.1720   -0.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    1.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    1.9637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8600    3.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    1.2092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5739   -0.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671    1.9547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9707    1.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584    4.2092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4633    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7649    1.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396    6.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407    5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415    6.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414    3.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309    1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222   -0.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395    1.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410    1.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    4.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  8  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O12/c13-1-3(15)5(16)6(17)4(2-14)23-12-9(20)7(18)8(19)10(24-12)11(21)22/h4-10,12-14,16-20H,1-2H2,(H,21,22)/t4-,5-,6-,7?,8?,9?,10?,12?/m1/s1

> <InChIKey>
VBDSMJJTSXHXKO-FQPFJYOGSA-N

> <SMILES>
O=C([C@@H](O)[C@H](O)[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)CO)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O12

> <Major_Isotope_Mass>
356.09547607999997

> <ALogP>
-4.658099999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00693

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Fructose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1

> <Precursor_InChIKey>
BJHIKXHVCXFQLS-UYFOZJQFSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM00694
  CDK     09212211122D

 24 24  0  0  1  0  0  0  0  0999 V2000
   -3.5727    2.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5778    3.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814    4.5920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2866    6.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798    3.8465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3167    4.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746    2.3465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3270    1.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2710    1.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2659    0.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8795    4.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1759    3.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2270   -0.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    0.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289   -0.6633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9283    1.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288    2.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183    3.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087    4.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096    6.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2268    3.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5284    4.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2187    2.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5157    1.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  6  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O12/c13-1-3(15)5(17)9(4(16)2-14)23-12-8(20)6(18)7(19)10(24-12)11(21)22/h4-10,12-14,16-20H,1-2H2,(H,21,22)/t4-,5-,6?,7?,8?,9-,10?,12?/m1/s1

> <InChIKey>
HIWXNCHCMOMNAU-VFZSLHIQSA-N

> <SMILES>
O=C([C@@H](O)[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@H](O)CO)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O12

> <Major_Isotope_Mass>
356.09547607999997

> <ALogP>
-4.658099999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00694

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Fructose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1

> <Precursor_InChIKey>
BJHIKXHVCXFQLS-UYFOZJQFSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM00695
  CDK     09212211122D

 24 24  0  0  1  0  0  0  0  0999 V2000
    3.8861    0.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    0.2700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2829    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -0.4845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0032   -1.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3152    1.7610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    0.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974    2.5240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4982    1.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4980    0.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2807    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993    4.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043    6.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    4.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  4  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O12/c13-1-3(15)5(17)9(4(16)2-14)23-12-8(20)6(18)7(19)10(24-12)11(21)22/h3,5-10,12-15,17-20H,1-2H2,(H,21,22)/t3-,5-,6?,7?,8?,9-,10?,12?/m1/s1

> <InChIKey>
MNMLCKUDFOMMMM-JNLKJISISA-N

> <SMILES>
O=C([C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@H](O)[C@H](O)CO)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O12

> <Major_Isotope_Mass>
356.09547607999997

> <ALogP>
-4.658099999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00695

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Fructose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1

> <Precursor_InChIKey>
BJHIKXHVCXFQLS-UYFOZJQFSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM00696
  CDK     09212211122D

 16 15  0  0  1  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O9S/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H,12,13,14)/t3-,5-,6-/m1/s1

> <InChIKey>
LZNGUEOLRRZRLB-UYFOZJQFSA-N

> <SMILES>
O=C([C@@H](O)[C@H](O)[C@H](O)CO)COS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O9S

> <Major_Isotope_Mass>
260.02020296399996

> <ALogP>
-3.062200000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00696

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Fructose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1

> <Precursor_InChIKey>
BJHIKXHVCXFQLS-UYFOZJQFSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM00697
  CDK     09212211122D

 16 15  0  0  1  0  0  0  0  0999 V2000
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O9S/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H,12,13,14)/t4-,5-,6-/m1/s1

> <InChIKey>
XQTBXPFKRPQGEK-HSUXUTPPSA-N

> <SMILES>
O=C([C@@H](O)[C@H](O)[C@H](O)COS(O)(=O)=O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O9S

> <Major_Isotope_Mass>
260.02020296399996

> <ALogP>
-3.062200000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00697

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Fructose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1

> <Precursor_InChIKey>
BJHIKXHVCXFQLS-UYFOZJQFSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM00698
  CDK     09212211122D

 16 15  0  0  1  0  0  0  0  0999 V2000
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O9S/c7-1-3(9)5(10)6(11)4(2-8)15-16(12,13)14/h4-8,10-11H,1-2H2,(H,12,13,14)/t4-,5-,6-/m1/s1

> <InChIKey>
UKWCRRPHMIHFDH-HSUXUTPPSA-N

> <SMILES>
O=C([C@@H](O)[C@H](O)[C@H](OS(O)(=O)=O)CO)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O9S

> <Major_Isotope_Mass>
260.02020296399996

> <ALogP>
-3.062200000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00698

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Fructose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1

> <Precursor_InChIKey>
BJHIKXHVCXFQLS-UYFOZJQFSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM00699
  CDK     09212211122D

 16 15  0  0  1  0  0  0  0  0999 V2000
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -1.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209   -3.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O9S/c7-1-3(9)5(11)6(4(10)2-8)15-16(12,13)14/h4-8,10-11H,1-2H2,(H,12,13,14)/t4-,5-,6-/m1/s1

> <InChIKey>
NRMGPMDLGANOPS-HSUXUTPPSA-N

> <SMILES>
O=C([C@@H](O)[C@H](OS(O)(=O)=O)[C@H](O)CO)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O9S

> <Major_Isotope_Mass>
260.020202964

> <ALogP>
-3.062200000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00699

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Fructose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1

> <Precursor_InChIKey>
BJHIKXHVCXFQLS-UYFOZJQFSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM00700
  CDK     09212211122D

 16 15  0  0  1  0  0  0  0  0999 V2000
    2.5981    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    2.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4952   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850    0.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209   -1.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  4  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O9S/c7-1-3(9)5(11)6(4(10)2-8)15-16(12,13)14/h3,5-9,11H,1-2H2,(H,12,13,14)/t3-,5-,6-/m1/s1

> <InChIKey>
IDEXWCKVWHSMSX-UYFOZJQFSA-N

> <SMILES>
O=C([C@@H](OS(O)(=O)=O)[C@H](O)[C@H](O)CO)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O9S

> <Major_Isotope_Mass>
260.020202964

> <ALogP>
-3.062200000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00700

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Fructose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1

> <Precursor_InChIKey>
BJHIKXHVCXFQLS-UYFOZJQFSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM00701
  CDK     09212211122D

 24 24  0  0  1  0  0  0  0  0999 V2000
    0.3167    4.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798    3.8465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2814    4.5920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2866    6.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5778    3.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5727    2.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8795    4.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1759    3.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746    2.3465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3270    1.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2710    1.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2659    0.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2270   -0.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    0.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289   -0.6633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9283    1.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288    2.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183    3.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087    4.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096    6.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2268    3.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5284    4.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2187    2.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5157    1.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  1  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H22O12/c13-1-3(15)5(17)9(4(16)2-14)23-12-8(20)6(18)7(19)10(24-12)11(21)22/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4+,5+,6?,7?,8?,9-,10?,12?/m0/s1

> <InChIKey>
OHTNMYPJEDXEKA-YEOXUVAYSA-N

> <SMILES>
O([C@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H22O12

> <Major_Isotope_Mass>
358.11112614399997

> <ALogP>
-4.584899999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00701

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Galactitol

> <Precursor_SMILES>
OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6-

> <Precursor_InChIKey>
FBPFZTCFMRRESA-GUCUJZIJSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.0790

$$$$
BTM00702
  CDK     09212211122D

 24 24  0  0  1  0  0  0  0  0999 V2000
    4.2105    3.8387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2157    2.3387    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5173    1.5932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5225    0.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8137    2.3476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8086    3.8476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1154    1.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4118    2.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192    1.5842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9244    0.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176    2.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212    1.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891    6.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902    6.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910    6.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904    4.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909    3.8389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9804    2.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708    1.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717    0.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5890    2.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8905    1.5932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5808    3.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8778    4.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 12  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H22O12/c13-1-3(14)5(16)6(17)4(15)2-23-12-9(20)7(18)8(19)10(24-12)11(21)22/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4+,5+,6-,7?,8?,9?,10?,12?/m0/s1

> <InChIKey>
ITKVPEKYGFDVPF-CJLSNXROSA-N

> <SMILES>
O[C@H]([C@H](O)[C@@H](O)CO)[C@H](O)COC1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H22O12

> <Major_Isotope_Mass>
358.11112614399997

> <ALogP>
-4.584899999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00702

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Galactitol

> <Precursor_SMILES>
OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6-

> <Precursor_InChIKey>
FBPFZTCFMRRESA-GUCUJZIJSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.0790

$$$$
BTM00703
  CDK     09212211122D

 24 24  0  0  1  0  0  0  0  0999 V2000
    3.5739   -0.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    1.2092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8652    1.9637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8600    3.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    1.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1720   -0.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4633    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7649    1.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671    1.9547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9707    1.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584    4.2092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396    6.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407    5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415    6.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414    3.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309    1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222   -0.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395    1.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410    1.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    4.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 10  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H22O12/c13-1-3(15)5(16)6(17)4(2-14)23-12-9(20)7(18)8(19)10(24-12)11(21)22/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4+,5+,6-,7?,8?,9?,10?,12?/m0/s1

> <InChIKey>
OCJBPOSXCXOOOX-CJLSNXROSA-N

> <SMILES>
O[C@H]([C@H](O)[C@@H](O)CO)[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H22O12

> <Major_Isotope_Mass>
358.11112614399997

> <ALogP>
-4.584899999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00703

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Galactitol

> <Precursor_SMILES>
OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6-

> <Precursor_InChIKey>
FBPFZTCFMRRESA-GUCUJZIJSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.0790

$$$$
BTM00704
  CDK     09212211122D

 24 24  0  0  1  0  0  0  0  0999 V2000
    5.5225    0.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5173    1.5932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2157    2.3387    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2105    3.8387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192    1.5842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9244    0.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176    2.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212    1.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8137    2.3476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8086    3.8476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1154    1.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4118    2.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891    6.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902    6.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910    6.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904    4.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909    3.8389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9804    2.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708    1.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717    0.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5890    2.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8905    1.5932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5808    3.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8778    4.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  8  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H22O12/c13-1-3(14)5(16)6(17)4(15)2-23-12-9(20)7(18)8(19)10(24-12)11(21)22/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4+,5+,6-,7?,8?,9?,10?,12?/m1/s1

> <InChIKey>
ITKVPEKYGFDVPF-UUAZPUNPSA-N

> <SMILES>
O[C@H]([C@H](O)[C@@H](O)COC1OC(C(O)=O)C(C(C1O)O)O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H22O12

> <Major_Isotope_Mass>
358.11112614399997

> <ALogP>
-4.584899999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00704

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Galactitol

> <Precursor_SMILES>
OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6-

> <Precursor_InChIKey>
FBPFZTCFMRRESA-GUCUJZIJSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.0790

$$$$
BTM00705
  CDK     09212211122D

 24 24  0  0  1  0  0  0  0  0999 V2000
    4.8600    3.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    1.9637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5688    1.2092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5739   -0.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671    1.9547    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9707    1.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584    4.2092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    1.2182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1720   -0.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4633    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7649    1.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396    6.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407    5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415    6.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414    3.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309    1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222   -0.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395    1.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410    1.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    4.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  6  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H22O12/c13-1-3(15)5(16)6(17)4(2-14)23-12-9(20)7(18)8(19)10(24-12)11(21)22/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4+,5+,6-,7?,8?,9?,10?,12?/m1/s1

> <InChIKey>
OCJBPOSXCXOOOX-UUAZPUNPSA-N

> <SMILES>
O[C@H]([C@H](O)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)CO)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H22O12

> <Major_Isotope_Mass>
358.11112614399997

> <ALogP>
-4.584899999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00705

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Galactitol

> <Precursor_SMILES>
OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6-

> <Precursor_InChIKey>
FBPFZTCFMRRESA-GUCUJZIJSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.0790

$$$$
BTM00706
  CDK     09212211122D

 24 24  0  0  1  0  0  0  0  0999 V2000
   -2.2866    6.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814    4.5920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9798    3.8465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3167    4.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746    2.3465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3270    1.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2710    1.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2659    0.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5778    3.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5727    2.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8795    4.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1759    3.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2270   -0.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    0.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289   -0.6633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9283    1.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288    2.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183    3.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087    4.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096    6.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2268    3.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5284    4.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2187    2.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5157    1.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  4  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H22O12/c13-1-3(15)5(17)9(4(16)2-14)23-12-8(20)6(18)7(19)10(24-12)11(21)22/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4+,5+,6?,7?,8?,9-,10?,12?/m1/s1

> <InChIKey>
OHTNMYPJEDXEKA-OTLGWJRJSA-N

> <SMILES>
O[C@H]([C@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@@H](O)CO)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H22O12

> <Major_Isotope_Mass>
358.11112614399997

> <ALogP>
-4.584899999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00706

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Galactitol

> <Precursor_SMILES>
OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6-

> <Precursor_InChIKey>
FBPFZTCFMRRESA-GUCUJZIJSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.0790

$$$$
BTM00707
  CDK     09212211122D

 16 15  0  0  1  0  0  0  0  0999 V2000
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H14O9S/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H,12,13,14)/t3-,4+,5+,6-/m0/s1

> <InChIKey>
JNVOBTXGBVNCGD-KCDKBNATSA-N

> <SMILES>
O[C@H]([C@H](O)[C@@H](O)CO)[C@H](O)COS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H14O9S

> <Major_Isotope_Mass>
262.035853028

> <ALogP>
-2.9890000000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00707

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Galactitol

> <Precursor_SMILES>
OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6-

> <Precursor_InChIKey>
FBPFZTCFMRRESA-GUCUJZIJSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.0790

$$$$
BTM00708
  CDK     09212211122D

 16 15  0  0  1  0  0  0  0  0999 V2000
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H14O9S/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H,12,13,14)/t3-,4+,5+,6-/m1/s1

> <InChIKey>
JNVOBTXGBVNCGD-DPYQTVNSSA-N

> <SMILES>
O[C@H]([C@H](O)[C@@H](O)COS(O)(=O)=O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H14O9S

> <Major_Isotope_Mass>
262.035853028

> <ALogP>
-2.9890000000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00708

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Galactitol

> <Precursor_SMILES>
OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6-

> <Precursor_InChIKey>
FBPFZTCFMRRESA-GUCUJZIJSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.0790

$$$$
BTM00709
  CDK     09212211122D

 16 15  0  0  1  0  0  0  0  0999 V2000
    3.8971   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    2.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4952   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850    0.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209   -1.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H14O9S/c7-1-3(9)5(11)6(4(10)2-8)15-16(12,13)14/h3-11H,1-2H2,(H,12,13,14)/t3-,4+,5+,6-/m0/s1

> <InChIKey>
LDNMCMXCEWXJEF-KCDKBNATSA-N

> <SMILES>
O([C@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H14O9S

> <Major_Isotope_Mass>
262.035853028

> <ALogP>
-2.9890000000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00709

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Galactitol

> <Precursor_SMILES>
OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6-

> <Precursor_InChIKey>
FBPFZTCFMRRESA-GUCUJZIJSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.0790

$$$$
BTM00710
  CDK     09212211122D

 16 15  0  0  1  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H14O9S/c7-1-3(9)5(10)6(11)4(2-8)15-16(12,13)14/h3-11H,1-2H2,(H,12,13,14)/t3-,4+,5+,6-/m0/s1

> <InChIKey>
NLBOJNGOBPPHJS-KCDKBNATSA-N

> <SMILES>
O[C@H]([C@H](O)[C@@H](O)CO)[C@H](OS(O)(=O)=O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H14O9S

> <Major_Isotope_Mass>
262.035853028

> <ALogP>
-2.9890000000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00710

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Galactitol

> <Precursor_SMILES>
OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6-

> <Precursor_InChIKey>
FBPFZTCFMRRESA-GUCUJZIJSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.0790

$$$$
BTM00711
  CDK     09212211122D

 16 15  0  0  1  0  0  0  0  0999 V2000
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H14O9S/c7-1-3(9)5(10)6(11)4(2-8)15-16(12,13)14/h3-11H,1-2H2,(H,12,13,14)/t3-,4+,5+,6-/m1/s1

> <InChIKey>
NLBOJNGOBPPHJS-DPYQTVNSSA-N

> <SMILES>
O[C@H]([C@H](O)[C@@H](OS(O)(=O)=O)CO)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H14O9S

> <Major_Isotope_Mass>
262.035853028

> <ALogP>
-2.9890000000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00711

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Galactitol

> <Precursor_SMILES>
OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6-

> <Precursor_InChIKey>
FBPFZTCFMRRESA-GUCUJZIJSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.0790

$$$$
BTM00712
  CDK     09212211122D

 16 15  0  0  1  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -1.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209   -3.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  4  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H14O9S/c7-1-3(9)5(11)6(4(10)2-8)15-16(12,13)14/h3-11H,1-2H2,(H,12,13,14)/t3-,4+,5+,6-/m1/s1

> <InChIKey>
LDNMCMXCEWXJEF-DPYQTVNSSA-N

> <SMILES>
O[C@H]([C@H](OS(O)(=O)=O)[C@@H](O)CO)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H14O9S

> <Major_Isotope_Mass>
262.035853028

> <ALogP>
-2.9890000000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00712

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Galactitol

> <Precursor_SMILES>
OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6-

> <Precursor_InChIKey>
FBPFZTCFMRRESA-GUCUJZIJSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.0790

$$$$
BTM00713
  CDK     09212211122D

 25 25  0  0  1  0  0  0  0  0999 V2000
   -1.2997   -2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.4755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9081    0.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0084   -0.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    1.7789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6168    2.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    2.5334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0239    4.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829    1.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    0.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4906    4.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1914    4.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1912    2.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925    4.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261    7.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925    7.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975    8.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1936    7.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 11  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H18O13/c13-1-2(3(14)4(15)7(18)10(20)21)24-12-8(19)5(16)6(17)9(25-12)11(22)23/h1-9,12,14-19H,(H,20,21)(H,22,23)/t2-,3+,4+,5?,6?,7-,8?,9?,12?/m0/s1

> <InChIKey>
XFGSYTAKDZLZPP-JNRBLRRGSA-N

> <SMILES>
O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)C=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H18O13

> <Major_Isotope_Mass>
370.074740636

> <ALogP>
-4.3331

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00713

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Galacturonic acid

> <Precursor_SMILES>
O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4+,5-/m0/s1

> <Precursor_InChIKey>
IAJILQKETJEXLJ-RSJOWCBRSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
194.0426

$$$$
BTM00714
  CDK     09212211122D

 25 25  0  0  1  0  0  0  0  0999 V2000
    6.4906    5.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    6.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    7.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    5.5289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5909    6.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    4.0290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1993    3.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996    4.0200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0032    3.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945    5.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    6.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  9  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H18O13/c13-1-2(14)8(5(17)6(18)10(20)21)24-12-7(19)3(15)4(16)9(25-12)11(22)23/h1-9,12,14-19H,(H,20,21)(H,22,23)/t2-,3?,4?,5-,6-,7?,8+,9?,12?/m0/s1

> <InChIKey>
WXYDMIBFFSRSPZ-IOKSRDBLSA-N

> <SMILES>
O=C(O)[C@@H](O)[C@H](O)[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@@H](O)C=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H18O13

> <Major_Isotope_Mass>
370.07474063599994

> <ALogP>
-4.3331

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00714

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Galacturonic acid

> <Precursor_SMILES>
O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4+,5-/m0/s1

> <Precursor_InChIKey>
IAJILQKETJEXLJ-RSJOWCBRSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
194.0426

$$$$
BTM00715
  CDK     09212211122D

 25 25  0  0  1  0  0  0  0  0999 V2000
    3.8965   -2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897   -0.4755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8861    0.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    0.2700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2829    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -0.4845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0032   -1.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3152    1.7610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    0.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974    2.5240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4982    1.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4980    0.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2807    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993    4.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043    6.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    4.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  7  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H18O13/c13-1-2(14)3(15)8(7(19)10(20)21)24-12-6(18)4(16)5(17)9(25-12)11(22)23/h1-9,12,14-19H,(H,20,21)(H,22,23)/t2-,3+,4?,5?,6?,7-,8+,9?,12?/m0/s1

> <InChIKey>
SYBQLSSECRIKMJ-ZHMUJZDFSA-N

> <SMILES>
O=C(O)[C@@H](O)[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@H](O)[C@@H](O)C=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H18O13

> <Major_Isotope_Mass>
370.074740636

> <ALogP>
-4.3331

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00715

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Galacturonic acid

> <Precursor_SMILES>
O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4+,5-/m0/s1

> <Precursor_InChIKey>
IAJILQKETJEXLJ-RSJOWCBRSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
194.0426

$$$$
BTM00716
  CDK     09212211122D

 25 25  0  0  1  0  0  0  0  0999 V2000
    0.9603    4.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584    4.2092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671    1.9547    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9707    1.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    1.2092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5739   -0.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    1.9637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8600    3.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    1.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1720   -0.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4633    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7649    1.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396    6.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407    5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415    6.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414    3.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309    1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222   -0.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395    1.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410    1.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    4.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H18O13/c13-1-2(14)3(15)5(17)8(10(20)21)24-12-7(19)4(16)6(18)9(25-12)11(22)23/h1-9,12,14-19H,(H,20,21)(H,22,23)/t2-,3+,4?,5+,6?,7?,8-,9?,12?/m0/s1

> <InChIKey>
UZEUFAWWTUTOPK-NTONSESSSA-N

> <SMILES>
O=C(O)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@H](O)[C@H](O)[C@@H](O)C=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H18O13

> <Major_Isotope_Mass>
370.074740636

> <ALogP>
-4.3331

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00716

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Galacturonic acid

> <Precursor_SMILES>
O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4+,5-/m0/s1

> <Precursor_InChIKey>
IAJILQKETJEXLJ-RSJOWCBRSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
194.0426

$$$$
BTM00717
  CDK     09212211122D

 25 25  0  0  1  0  0  0  0  0999 V2000
    0.9701    3.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9649    4.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2613    5.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3367    5.7237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3419    7.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332    4.9692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6280    3.4692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348    5.7147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9400    7.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2312    4.9602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2261    3.4603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5329    5.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8293    4.9513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629    4.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5734    3.4690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8729    2.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1633    3.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4603    2.7096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1715    4.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4730    5.7147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8533    5.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542    7.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8727    1.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1716    0.4680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5735    0.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 14  3  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H18O13/c13-1-2(14)3(15)4(16)7(19)11(23)25-12-8(20)5(17)6(18)9(24-12)10(21)22/h1-9,12,14-20H,(H,21,22)/t2-,3+,4+,5?,6?,7-,8?,9?,12?/m0/s1

> <InChIKey>
UCRDKDBVYTUGKG-JNRBLRRGSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H18O13

> <Major_Isotope_Mass>
370.07474063599994

> <ALogP>
-4.490599999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00717

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Galacturonic acid

> <Precursor_SMILES>
O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4+,5-/m0/s1

> <Precursor_InChIKey>
IAJILQKETJEXLJ-RSJOWCBRSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
194.0426

$$$$
BTM00718
  CDK     09212211122D

 17 16  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H10O10S/c7-1-2(16-17(13,14)15)3(8)4(9)5(10)6(11)12/h1-5,8-10H,(H,11,12)(H,13,14,15)/t2-,3+,4+,5-/m0/s1

> <InChIKey>
PURMPUDWXOWORS-RSJOWCBRSA-N

> <SMILES>
O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](OS(O)(=O)=O)C=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H10O10S

> <Major_Isotope_Mass>
273.99946752

> <ALogP>
-2.7372

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00718

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Galacturonic acid

> <Precursor_SMILES>
O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4+,5-/m0/s1

> <Precursor_InChIKey>
IAJILQKETJEXLJ-RSJOWCBRSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
194.0426

$$$$
BTM00719
  CDK     09212211122D

 17 16  0  0  1  0  0  0  0  0999 V2000
    9.0933    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4952   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    2.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850    0.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209   -1.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15  9  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H10O10S/c7-1-2(8)5(16-17(13,14)15)3(9)4(10)6(11)12/h1-5,8-10H,(H,11,12)(H,13,14,15)/t2-,3-,4-,5+/m0/s1

> <InChIKey>
DLJXFFATZRGSBR-NEEWWZBLSA-N

> <SMILES>
O=C(O)[C@@H](O)[C@H](O)[C@H](OS(O)(=O)=O)[C@@H](O)C=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H10O10S

> <Major_Isotope_Mass>
273.99946752

> <ALogP>
-2.7372

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00719

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Galacturonic acid

> <Precursor_SMILES>
O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4+,5-/m0/s1

> <Precursor_InChIKey>
IAJILQKETJEXLJ-RSJOWCBRSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
194.0426

$$$$
BTM00720
  CDK     09212211122D

 17 16  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -1.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209   -3.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H10O10S/c7-1-2(8)3(9)5(4(10)6(11)12)16-17(13,14)15/h1-5,8-10H,(H,11,12)(H,13,14,15)/t2-,3+,4-,5+/m0/s1

> <InChIKey>
JKWFRAWMKZTUSX-SKNVOMKLSA-N

> <SMILES>
O=C(O)[C@@H](O)[C@H](OS(O)(=O)=O)[C@H](O)[C@@H](O)C=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H10O10S

> <Major_Isotope_Mass>
273.99946752

> <ALogP>
-2.7372

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00720

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Galacturonic acid

> <Precursor_SMILES>
O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4+,5-/m0/s1

> <Precursor_InChIKey>
IAJILQKETJEXLJ-RSJOWCBRSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
194.0426

$$$$
BTM00721
  CDK     09212211122D

 17 16  0  0  1  0  0  0  0  0999 V2000
    5.1962   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15  5  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H10O10S/c7-1-2(8)3(9)4(10)5(6(11)12)16-17(13,14)15/h1-5,8-10H,(H,11,12)(H,13,14,15)/t2-,3+,4+,5-/m0/s1

> <InChIKey>
OXFPUTVGMDTUNO-RSJOWCBRSA-N

> <SMILES>
O=C(O)[C@@H](OS(O)(=O)=O)[C@H](O)[C@H](O)[C@@H](O)C=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H10O10S

> <Major_Isotope_Mass>
273.99946752

> <ALogP>
-2.7372

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00721

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Galacturonic acid

> <Precursor_SMILES>
O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4+,5-/m0/s1

> <Precursor_InChIKey>
IAJILQKETJEXLJ-RSJOWCBRSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
194.0426

$$$$
BTM00722
  CDK     09212211122D

 17 16  0  0  1  0  0  0  0  0999 V2000
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H13NO8/c10-2-3(11)5(14)6(15)7(16)8(17)9-1-4(12)13/h2-3,5-7,11,14-16H,1H2,(H,9,17)(H,12,13)/t3-,5+,6+,7-/m0/s1

> <InChIKey>
MUQQAJSQVAWACL-HJEFZAFNSA-N

> <SMILES>
O=C([C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H13NO8

> <Major_Isotope_Mass>
251.064116376

> <ALogP>
-3.5250000000000004

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00722

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Galacturonic acid

> <Precursor_SMILES>
O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4+,5-/m0/s1

> <Precursor_InChIKey>
IAJILQKETJEXLJ-RSJOWCBRSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
194.0426

$$$$
BTM00723
  CDK     09212211122D

 24 24  0  0  1  0  0  0  0  0999 V2000
    0.3167    4.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798    3.8465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2814    4.5920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2866    6.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5778    3.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5727    2.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8795    4.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1759    3.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746    2.3465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3270    1.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2710    1.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2659    0.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2270   -0.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    0.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289   -0.6633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9283    1.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288    2.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183    3.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087    4.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096    6.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2268    3.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5284    4.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2187    2.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5157    1.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  1  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H22O12/c13-1-3(15)5(17)9(4(16)2-14)23-12-8(20)6(18)7(19)10(24-12)11(21)22/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4+,5-,6?,7?,8?,9-,10?,12?/m1/s1

> <InChIKey>
OHTNMYPJEDXEKA-LACKLXEWSA-N

> <SMILES>
O([C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)CO)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H22O12

> <Major_Isotope_Mass>
358.11112614399997

> <ALogP>
-4.584899999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00723

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Glucitol

> <Precursor_SMILES>
OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1

> <Precursor_InChIKey>
FBPFZTCFMRRESA-JGWLITMVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.0790

$$$$
BTM00724
  CDK     09212211122D

 24 24  0  0  1  0  0  0  0  0999 V2000
    4.2105    3.8387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2157    2.3387    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5173    1.5932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5225    0.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8137    2.3476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8086    3.8476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1154    1.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4118    2.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192    1.5842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9244    0.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176    2.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212    1.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891    6.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902    6.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910    6.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904    4.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909    3.8389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9804    2.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708    1.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717    0.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5890    2.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8905    1.5932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5808    3.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8778    4.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 12  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H22O12/c13-1-3(14)5(16)6(17)4(15)2-23-12-9(20)7(18)8(19)10(24-12)11(21)22/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4+,5-,6-,7?,8?,9?,10?,12?/m1/s1

> <InChIKey>
ITKVPEKYGFDVPF-DVJKFDBISA-N

> <SMILES>
O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)COC1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H22O12

> <Major_Isotope_Mass>
358.11112614399997

> <ALogP>
-4.584899999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00724

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Glucitol

> <Precursor_SMILES>
OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1

> <Precursor_InChIKey>
FBPFZTCFMRRESA-JGWLITMVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.0790

$$$$
BTM00725
  CDK     09212211122D

 24 24  0  0  1  0  0  0  0  0999 V2000
    3.5739   -0.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    1.2092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8652    1.9637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8600    3.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    1.2182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1720   -0.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4633    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7649    1.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671    1.9547    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9707    1.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584    4.2092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396    6.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407    5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415    6.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414    3.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309    1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222   -0.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395    1.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410    1.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    4.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 10  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H22O12/c13-1-3(15)5(16)6(17)4(2-14)23-12-9(20)7(18)8(19)10(24-12)11(21)22/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4+,5-,6-,7?,8?,9?,10?,12?/m1/s1

> <InChIKey>
OCJBPOSXCXOOOX-DVJKFDBISA-N

> <SMILES>
O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H22O12

> <Major_Isotope_Mass>
358.11112614399997

> <ALogP>
-4.584899999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00725

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Glucitol

> <Precursor_SMILES>
OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1

> <Precursor_InChIKey>
FBPFZTCFMRRESA-JGWLITMVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.0790

$$$$
BTM00726
  CDK     09212211122D

 24 24  0  0  1  0  0  0  0  0999 V2000
    5.5225    0.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5173    1.5932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2157    2.3387    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2105    3.8387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192    1.5842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9244    0.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176    2.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212    1.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8137    2.3476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8086    3.8476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1154    1.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4118    2.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891    6.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902    6.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910    6.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904    4.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909    3.8389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9804    2.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708    1.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717    0.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5890    2.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8905    1.5932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5808    3.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8778    4.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  8  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H22O12/c13-1-3(14)5(16)6(17)4(15)2-23-12-9(20)7(18)8(19)10(24-12)11(21)22/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4+,5+,6+,7?,8?,9?,10?,12?/m0/s1

> <InChIKey>
ITKVPEKYGFDVPF-DOTHTIOXSA-N

> <SMILES>
O[C@@H]([C@H](O)[C@H](O)COC1OC(C(O)=O)C(C(C1O)O)O)[C@@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H22O12

> <Major_Isotope_Mass>
358.11112614399997

> <ALogP>
-4.584899999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00726

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Glucitol

> <Precursor_SMILES>
OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1

> <Precursor_InChIKey>
FBPFZTCFMRRESA-JGWLITMVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.0790

$$$$
BTM00727
  CDK     09212211122D

 24 24  0  0  1  0  0  0  0  0999 V2000
    4.8600    3.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    1.9637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5688    1.2092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5739   -0.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671    1.9547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9707    1.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584    4.2092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    1.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1720   -0.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4633    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7649    1.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396    6.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407    5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415    6.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414    3.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309    1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222   -0.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395    1.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410    1.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    4.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  6  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H22O12/c13-1-3(15)5(16)6(17)4(2-14)23-12-9(20)7(18)8(19)10(24-12)11(21)22/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4+,5+,6+,7?,8?,9?,10?,12?/m0/s1

> <InChIKey>
OCJBPOSXCXOOOX-DOTHTIOXSA-N

> <SMILES>
O[C@@H]([C@H](O)[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)CO)[C@@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H22O12

> <Major_Isotope_Mass>
358.11112614399997

> <ALogP>
-4.584899999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00727

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Glucitol

> <Precursor_SMILES>
OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1

> <Precursor_InChIKey>
FBPFZTCFMRRESA-JGWLITMVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.0790

$$$$
BTM00728
  CDK     09212211122D

 24 24  0  0  1  0  0  0  0  0999 V2000
   -2.2866    6.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814    4.5920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9798    3.8465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3167    4.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746    2.3465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3270    1.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2710    1.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2659    0.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5778    3.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5727    2.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8795    4.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1759    3.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2270   -0.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    0.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289   -0.6633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9283    1.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288    2.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183    3.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087    4.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096    6.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2268    3.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5284    4.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2187    2.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5157    1.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  4  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H22O12/c13-1-3(15)5(17)9(4(16)2-14)23-12-8(20)6(18)7(19)10(24-12)11(21)22/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4+,5+,6?,7?,8?,9+,10?,12?/m0/s1

> <InChIKey>
OHTNMYPJEDXEKA-RMNBRYFZSA-N

> <SMILES>
O[C@@H]([C@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@H](O)CO)[C@@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H22O12

> <Major_Isotope_Mass>
358.11112614399997

> <ALogP>
-4.584899999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00728

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Glucitol

> <Precursor_SMILES>
OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1

> <Precursor_InChIKey>
FBPFZTCFMRRESA-JGWLITMVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.0790

$$$$
BTM00729
  CDK     09212211122D

 16 15  0  0  1  0  0  0  0  0999 V2000
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H14O9S/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H,12,13,14)/t3-,4+,5-,6-/m1/s1

> <InChIKey>
JNVOBTXGBVNCGD-JGWLITMVSA-N

> <SMILES>
O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)COS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H14O9S

> <Major_Isotope_Mass>
262.035853028

> <ALogP>
-2.9890000000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00729

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Glucitol

> <Precursor_SMILES>
OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1

> <Precursor_InChIKey>
FBPFZTCFMRRESA-JGWLITMVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.0790

$$$$
BTM00730
  CDK     09212211122D

 16 15  0  0  1  0  0  0  0  0999 V2000
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H14O9S/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H,12,13,14)/t3-,4+,5+,6+/m0/s1

> <InChIKey>
JNVOBTXGBVNCGD-SLPGGIOYSA-N

> <SMILES>
O[C@@H]([C@H](O)[C@H](O)COS(O)(=O)=O)[C@@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H14O9S

> <Major_Isotope_Mass>
262.035853028

> <ALogP>
-2.9890000000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00730

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Glucitol

> <Precursor_SMILES>
OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1

> <Precursor_InChIKey>
FBPFZTCFMRRESA-JGWLITMVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.0790

$$$$
BTM00731
  CDK     09212211122D

 16 15  0  0  1  0  0  0  0  0999 V2000
    3.8971   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    2.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4952   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850    0.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209   -1.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H14O9S/c7-1-3(9)5(11)6(4(10)2-8)15-16(12,13)14/h3-11H,1-2H2,(H,12,13,14)/t3-,4+,5-,6-/m1/s1

> <InChIKey>
LDNMCMXCEWXJEF-JGWLITMVSA-N

> <SMILES>
O([C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)CO)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H14O9S

> <Major_Isotope_Mass>
262.035853028

> <ALogP>
-2.9890000000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00731

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Glucitol

> <Precursor_SMILES>
OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1

> <Precursor_InChIKey>
FBPFZTCFMRRESA-JGWLITMVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.0790

$$$$
BTM00732
  CDK     09212211122D

 16 15  0  0  1  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H14O9S/c7-1-3(9)5(10)6(11)4(2-8)15-16(12,13)14/h3-11H,1-2H2,(H,12,13,14)/t3-,4+,5-,6-/m1/s1

> <InChIKey>
NLBOJNGOBPPHJS-JGWLITMVSA-N

> <SMILES>
O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](OS(O)(=O)=O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H14O9S

> <Major_Isotope_Mass>
262.035853028

> <ALogP>
-2.9890000000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00732

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Glucitol

> <Precursor_SMILES>
OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1

> <Precursor_InChIKey>
FBPFZTCFMRRESA-JGWLITMVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.0790

$$$$
BTM00733
  CDK     09212211122D

 16 15  0  0  1  0  0  0  0  0999 V2000
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H14O9S/c7-1-3(9)5(10)6(11)4(2-8)15-16(12,13)14/h3-11H,1-2H2,(H,12,13,14)/t3-,4+,5+,6+/m0/s1

> <InChIKey>
NLBOJNGOBPPHJS-SLPGGIOYSA-N

> <SMILES>
O[C@@H]([C@H](O)[C@H](OS(O)(=O)=O)CO)[C@@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H14O9S

> <Major_Isotope_Mass>
262.035853028

> <ALogP>
-2.9890000000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00733

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Glucitol

> <Precursor_SMILES>
OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1

> <Precursor_InChIKey>
FBPFZTCFMRRESA-JGWLITMVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.0790

$$$$
BTM00734
  CDK     09212211122D

 16 15  0  0  1  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -1.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209   -3.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  4  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H14O9S/c7-1-3(9)5(11)6(4(10)2-8)15-16(12,13)14/h3-11H,1-2H2,(H,12,13,14)/t3-,4+,5+,6+/m0/s1

> <InChIKey>
LDNMCMXCEWXJEF-SLPGGIOYSA-N

> <SMILES>
O[C@@H]([C@H](OS(O)(=O)=O)[C@H](O)CO)[C@@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H14O9S

> <Major_Isotope_Mass>
262.035853028

> <ALogP>
-2.9890000000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00734

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Glucitol

> <Precursor_SMILES>
OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1

> <Precursor_InChIKey>
FBPFZTCFMRRESA-JGWLITMVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.0790

$$$$
BTM00735
  CDK     09212211122D

 25 25  0  0  1  0  0  0  0  0999 V2000
   -3.9081   -0.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0084   -1.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    1.0245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6168    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    1.7789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2829    1.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    3.2789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3255    4.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    5.5334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7819    6.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4827    5.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4825    4.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838    5.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    7.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    8.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838    8.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8887   10.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    7.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4848    8.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 13  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O13/c13-2(3(14)4(15)7(18)10(20)21)1-24-12-8(19)5(16)6(17)9(25-12)11(22)23/h2-9,12-19H,1H2,(H,20,21)(H,22,23)/t2-,3-,4+,5?,6?,7-,8?,9?,12?/m1/s1

> <InChIKey>
UHOMZMIFAORNPG-BAGILGQRSA-N

> <SMILES>
O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COC1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O13

> <Major_Isotope_Mass>
372.09039069999994

> <ALogP>
-4.4827

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00735

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Gluconic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1

> <Precursor_InChIKey>
RGHNJXZEOKUKBD-SQOUGZDYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0583

$$$$
BTM00736
  CDK     09212211122D

 25 25  0  0  1  0  0  0  0  0999 V2000
   -1.2997   -2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.4755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9081    0.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0084   -0.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    1.7789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6168    2.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    2.5334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0239    4.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829    1.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    0.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4906    4.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1914    4.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1912    2.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925    4.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261    7.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925    7.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975    8.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1936    7.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 11  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O13/c13-1-2(3(14)4(15)7(18)10(20)21)24-12-8(19)5(16)6(17)9(25-12)11(22)23/h2-9,12-19H,1H2,(H,20,21)(H,22,23)/t2-,3-,4+,5?,6?,7-,8?,9?,12?/m1/s1

> <InChIKey>
KMLUOPIVEWBBLN-BAGILGQRSA-N

> <SMILES>
O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O13

> <Major_Isotope_Mass>
372.09039069999994

> <ALogP>
-4.4827

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00736

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Gluconic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1

> <Precursor_InChIKey>
RGHNJXZEOKUKBD-SQOUGZDYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0583

$$$$
BTM00737
  CDK     09212211122D

 25 25  0  0  1  0  0  0  0  0999 V2000
    6.4906    5.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    6.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    7.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    5.5289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5909    6.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    4.0290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1993    3.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996    4.0200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0032    3.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945    5.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    6.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  9  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O13/c13-1-2(14)8(5(17)6(18)10(20)21)24-12-7(19)3(15)4(16)9(25-12)11(22)23/h2-9,12-19H,1H2,(H,20,21)(H,22,23)/t2-,3?,4?,5-,6-,7?,8-,9?,12?/m1/s1

> <InChIKey>
MOTZIYXMIUSNAO-OAZLTZJGSA-N

> <SMILES>
O=C(O)[C@H](O)[C@@H](O)[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O13

> <Major_Isotope_Mass>
372.09039069999994

> <ALogP>
-4.4827

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00737

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Gluconic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1

> <Precursor_InChIKey>
RGHNJXZEOKUKBD-SQOUGZDYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0583

$$$$
BTM00738
  CDK     09212211122D

 25 25  0  0  1  0  0  0  0  0999 V2000
    3.8965   -2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897   -0.4755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8861    0.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    0.2700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2829    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -0.4845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0032   -1.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3152    1.7610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    0.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974    2.5240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4982    1.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4980    0.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2807    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993    4.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043    6.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    4.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  7  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O13/c13-1-2(14)3(15)8(7(19)10(20)21)24-12-6(18)4(16)5(17)9(25-12)11(22)23/h2-9,12-19H,1H2,(H,20,21)(H,22,23)/t2-,3-,4?,5?,6?,7-,8+,9?,12?/m1/s1

> <InChIKey>
GEEPDZSFRMJOJC-LQEVKSFPSA-N

> <SMILES>
O=C(O)[C@H](O)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@H](O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O13

> <Major_Isotope_Mass>
372.09039069999994

> <ALogP>
-4.4827

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00738

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Gluconic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1

> <Precursor_InChIKey>
RGHNJXZEOKUKBD-SQOUGZDYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0583

$$$$
BTM00739
  CDK     09212211122D

 25 25  0  0  1  0  0  0  0  0999 V2000
    0.9603    4.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584    4.2092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671    1.9547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9707    1.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    1.2092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5739   -0.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    1.9637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8600    3.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    1.2182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1720   -0.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4633    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7649    1.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396    6.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407    5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415    6.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414    3.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309    1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222   -0.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395    1.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410    1.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    4.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O13/c13-1-2(14)3(15)5(17)8(10(20)21)24-12-7(19)4(16)6(18)9(25-12)11(22)23/h2-9,12-19H,1H2,(H,20,21)(H,22,23)/t2-,3-,4?,5+,6?,7?,8-,9?,12?/m1/s1

> <InChIKey>
DQJAQVBHQOZXTO-UCCXATIKSA-N

> <SMILES>
O=C(O)[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O13

> <Major_Isotope_Mass>
372.09039069999994

> <ALogP>
-4.4827

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00739

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Gluconic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1

> <Precursor_InChIKey>
RGHNJXZEOKUKBD-SQOUGZDYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0583

$$$$
BTM00740
  CDK     09212211122D

 25 25  0  0  1  0  0  0  0  0999 V2000
    0.9701    3.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9649    4.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2613    5.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3367    5.7237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3419    7.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332    4.9692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6280    3.4692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348    5.7147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9400    7.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2312    4.9602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2261    3.4603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5329    5.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8293    4.9513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629    4.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5734    3.4690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8729    2.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1633    3.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4603    2.7096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1715    4.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4730    5.7147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8533    5.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542    7.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8727    1.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1716    0.4680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5735    0.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14  3  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O13/c13-1-2(14)3(15)4(16)7(19)11(23)25-12-8(20)5(17)6(18)9(24-12)10(21)22/h2-9,12-20H,1H2,(H,21,22)/t2-,3-,4+,5?,6?,7-,8?,9?,12?/m1/s1

> <InChIKey>
MVFOBUKKPYJEFV-BAGILGQRSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O13

> <Major_Isotope_Mass>
372.09039069999994

> <ALogP>
-4.640199999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00740

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Gluconic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1

> <Precursor_InChIKey>
RGHNJXZEOKUKBD-SQOUGZDYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0583

$$$$
BTM00741
  CDK     09212211122D

 17 16  0  0  1  0  0  0  0  0999 V2000
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15 13  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O10S/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H,13,14,15)/t2-,3-,4+,5-/m1/s1

> <InChIKey>
ACNVLPBLRLGASF-SQOUGZDYSA-N

> <SMILES>
O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O10S

> <Major_Isotope_Mass>
276.015117584

> <ALogP>
-2.8868

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00741

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Gluconic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1

> <Precursor_InChIKey>
RGHNJXZEOKUKBD-SQOUGZDYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0583

$$$$
BTM00742
  CDK     09212211122D

 17 16  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O10S/c7-1-2(16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H,13,14,15)/t2-,3-,4+,5-/m1/s1

> <InChIKey>
UUFNQNPAWUGFKF-SQOUGZDYSA-N

> <SMILES>
O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](OS(O)(=O)=O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O10S

> <Major_Isotope_Mass>
276.015117584

> <ALogP>
-2.8868

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00742

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Gluconic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1

> <Precursor_InChIKey>
RGHNJXZEOKUKBD-SQOUGZDYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0583

$$$$
BTM00743
  CDK     09212211122D

 17 16  0  0  1  0  0  0  0  0999 V2000
    9.0933    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4952   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    2.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850    0.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209   -1.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15  9  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O10S/c7-1-2(8)5(16-17(13,14)15)3(9)4(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H,13,14,15)/t2-,3-,4-,5-/m1/s1

> <InChIKey>
KGWFKKKRPZFIES-TXICZTDVSA-N

> <SMILES>
O=C(O)[C@H](O)[C@@H](O)[C@H](OS(O)(=O)=O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O10S

> <Major_Isotope_Mass>
276.015117584

> <ALogP>
-2.8868

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00743

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Gluconic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1

> <Precursor_InChIKey>
RGHNJXZEOKUKBD-SQOUGZDYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0583

$$$$
BTM00744
  CDK     09212211122D

 17 16  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -1.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209   -3.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O10S/c7-1-2(8)3(9)5(4(10)6(11)12)16-17(13,14)15/h2-5,7-10H,1H2,(H,11,12)(H,13,14,15)/t2-,3-,4-,5+/m1/s1

> <InChIKey>
UCDFJRVORPLRNS-AIHAYLRMSA-N

> <SMILES>
O=C(O)[C@H](O)[C@@H](OS(O)(=O)=O)[C@H](O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O10S

> <Major_Isotope_Mass>
276.015117584

> <ALogP>
-2.8868

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00744

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Gluconic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1

> <Precursor_InChIKey>
RGHNJXZEOKUKBD-SQOUGZDYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0583

$$$$
BTM00745
  CDK     09212211122D

 17 16  0  0  1  0  0  0  0  0999 V2000
    5.1962   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15  5  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O10S/c7-1-2(8)3(9)4(10)5(6(11)12)16-17(13,14)15/h2-5,7-10H,1H2,(H,11,12)(H,13,14,15)/t2-,3-,4+,5-/m1/s1

> <InChIKey>
VXNLRUHESUFKEP-SQOUGZDYSA-N

> <SMILES>
O=C(O)[C@H](OS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O10S

> <Major_Isotope_Mass>
276.015117584

> <ALogP>
-2.8868

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00745

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Gluconic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1

> <Precursor_InChIKey>
RGHNJXZEOKUKBD-SQOUGZDYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0583

$$$$
BTM00746
  CDK     09212211122D

 17 16  0  0  1  0  0  0  0  0999 V2000
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H15NO8/c10-2-3(11)5(14)6(15)7(16)8(17)9-1-4(12)13/h3,5-7,10-11,14-16H,1-2H2,(H,9,17)(H,12,13)/t3-,5-,6+,7-/m1/s1

> <InChIKey>
QEHGETHQXBNOTO-XYXSHXKPSA-N

> <SMILES>
O=C([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H15NO8

> <Major_Isotope_Mass>
253.07976644

> <ALogP>
-3.6746000000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00746

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Gluconic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1

> <Precursor_InChIKey>
RGHNJXZEOKUKBD-SQOUGZDYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0583

$$$$
BTM00747
  CDK     09212211122D

 24 24  0  0  1  0  0  0  0  0999 V2000
    9.4118    2.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1154    1.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8137    2.3476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8086    3.8476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5173    1.5932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5225    0.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2157    2.3387    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2105    3.8387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192    1.5842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9244    0.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176    2.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212    1.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891    6.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902    6.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910    6.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904    4.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909    3.8389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9804    2.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708    1.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717    0.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5890    2.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8905    1.5932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5808    3.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8778    4.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 12  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O12/c13-1-3(14)5(16)6(17)4(15)2-23-12-9(20)7(18)8(19)10(24-12)11(21)22/h1,3-10,12,14-20H,2H2,(H,21,22)/t3-,4+,5+,6+,7?,8?,9?,10?,12?/m0/s1

> <InChIKey>
NBTUEARNKVTGKY-DOTHTIOXSA-N

> <SMILES>
O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COC1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O12

> <Major_Isotope_Mass>
356.09547607999997

> <ALogP>
-4.435299999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00747

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Glucose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1

> <Precursor_InChIKey>
GZCGUPFRVQAUEE-SLPGGIOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM00748
  CDK     09212211122D

 24 24  0  0  1  0  0  0  0  0999 V2000
    8.7649    1.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4633    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    1.2182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1720   -0.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    1.9637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8600    3.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    1.2092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5739   -0.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671    1.9547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9707    1.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584    4.2092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396    6.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407    5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415    6.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414    3.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309    1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222   -0.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395    1.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410    1.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    4.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 10  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O12/c13-1-3(15)5(16)6(17)4(2-14)23-12-9(20)7(18)8(19)10(24-12)11(21)22/h1,3-10,12,14-20H,2H2,(H,21,22)/t3-,4+,5+,6+,7?,8?,9?,10?,12?/m0/s1

> <InChIKey>
SJGDDHAPVCRHSR-DOTHTIOXSA-N

> <SMILES>
O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O12

> <Major_Isotope_Mass>
356.09547607999997

> <ALogP>
-4.435299999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00748

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Glucose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1

> <Precursor_InChIKey>
GZCGUPFRVQAUEE-SLPGGIOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM00749
  CDK     09212211122D

 24 24  0  0  1  0  0  0  0  0999 V2000
   -6.1759    3.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8795    4.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5778    3.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5727    2.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814    4.5920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2866    6.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798    3.8465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3167    4.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746    2.3465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3270    1.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2710    1.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2659    0.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2270   -0.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    0.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289   -0.6633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9283    1.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288    2.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183    3.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087    4.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096    6.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2268    3.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5284    4.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2187    2.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5157    1.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  8  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O12/c13-1-3(15)5(17)9(4(16)2-14)23-12-8(20)6(18)7(19)10(24-12)11(21)22/h1,3-10,12,14-20H,2H2,(H,21,22)/t3-,4+,5+,6?,7?,8?,9+,10?,12?/m0/s1

> <InChIKey>
PNTVHTLNMIMGQX-RMNBRYFZSA-N

> <SMILES>
O=C[C@H](O)[C@@H](O)[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O12

> <Major_Isotope_Mass>
356.09547607999997

> <ALogP>
-4.435299999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00749

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Glucose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1

> <Precursor_InChIKey>
GZCGUPFRVQAUEE-SLPGGIOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM00750
  CDK     09212211122D

 24 24  0  0  1  0  0  0  0  0999 V2000
    1.2984   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897   -0.4755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8861    0.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    0.2700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2829    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -0.4845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0032   -1.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3152    1.7610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    0.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974    2.5240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4982    1.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4980    0.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2807    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993    4.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043    6.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    4.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  6  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O12/c13-1-3(15)5(17)9(4(16)2-14)23-12-8(20)6(18)7(19)10(24-12)11(21)22/h2-10,12-13,15-20H,1H2,(H,21,22)/t3-,4+,5-,6?,7?,8?,9-,10?,12?/m1/s1

> <InChIKey>
VOOMBBMCNCESRX-LACKLXEWSA-N

> <SMILES>
O=C[C@H](O)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@H](O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O12

> <Major_Isotope_Mass>
356.09547607999997

> <ALogP>
-4.435299999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00750

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Glucose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1

> <Precursor_InChIKey>
GZCGUPFRVQAUEE-SLPGGIOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM00751
  CDK     09212211122D

 24 24  0  0  1  0  0  0  0  0999 V2000
    3.5584    4.2092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671    1.9547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9707    1.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    1.2092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5739   -0.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    1.9637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8600    3.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    1.2182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1720   -0.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4633    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7649    1.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396    6.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407    5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415    6.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414    3.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309    1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222   -0.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395    1.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410    1.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    4.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  4  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O12/c13-1-3(15)5(16)6(17)4(2-14)23-12-9(20)7(18)8(19)10(24-12)11(21)22/h2-10,12-13,15-20H,1H2,(H,21,22)/t3-,4+,5-,6-,7?,8?,9?,10?,12?/m1/s1

> <InChIKey>
SYZNAVOGLCTGII-DVJKFDBISA-N

> <SMILES>
O=C[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O12

> <Major_Isotope_Mass>
356.09547607999997

> <ALogP>
-4.435299999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00751

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Glucose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1

> <Precursor_InChIKey>
GZCGUPFRVQAUEE-SLPGGIOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM00752
  CDK     09212211122D

 16 15  0  0  1  0  0  0  0  0999 V2000
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O9S/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H,12,13,14)/t3-,4+,5+,6+/m0/s1

> <InChIKey>
BCUVLMCXSDWQQC-SLPGGIOYSA-N

> <SMILES>
O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O9S

> <Major_Isotope_Mass>
260.02020296399996

> <ALogP>
-2.8394

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00752

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Glucose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1

> <Precursor_InChIKey>
GZCGUPFRVQAUEE-SLPGGIOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM00753
  CDK     09212211122D

 16 15  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O9S/c7-1-3(9)5(10)6(11)4(2-8)15-16(12,13)14/h1,3-6,8-11H,2H2,(H,12,13,14)/t3-,4+,5+,6+/m0/s1

> <InChIKey>
HEUQFJVRQUKLJP-SLPGGIOYSA-N

> <SMILES>
O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](OS(O)(=O)=O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O9S

> <Major_Isotope_Mass>
260.02020296399996

> <ALogP>
-2.8394

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00753

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Glucose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1

> <Precursor_InChIKey>
GZCGUPFRVQAUEE-SLPGGIOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM00754
  CDK     09212211122D

 16 15  0  0  1  0  0  0  0  0999 V2000
    9.0933    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4952   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    2.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850    0.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209   -1.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O9S/c7-1-3(9)5(11)6(4(10)2-8)15-16(12,13)14/h1,3-6,8-11H,2H2,(H,12,13,14)/t3-,4+,5+,6+/m0/s1

> <InChIKey>
ACRPXCXKILJIJN-SLPGGIOYSA-N

> <SMILES>
O=C[C@H](O)[C@@H](O)[C@H](OS(O)(=O)=O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O9S

> <Major_Isotope_Mass>
260.02020296399996

> <ALogP>
-2.8394

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00754

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Glucose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1

> <Precursor_InChIKey>
GZCGUPFRVQAUEE-SLPGGIOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM00755
  CDK     09212211122D

 16 15  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -1.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209   -3.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O9S/c7-1-3(9)5(11)6(4(10)2-8)15-16(12,13)14/h2-7,9-11H,1H2,(H,12,13,14)/t3-,4+,5-,6-/m1/s1

> <InChIKey>
XBAAKGHPVXQWEM-JGWLITMVSA-N

> <SMILES>
O=C[C@H](O)[C@@H](OS(O)(=O)=O)[C@H](O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O9S

> <Major_Isotope_Mass>
260.02020296399996

> <ALogP>
-2.8394

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00755

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Glucose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1

> <Precursor_InChIKey>
GZCGUPFRVQAUEE-SLPGGIOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM00756
  CDK     09212211122D

 16 15  0  0  1  0  0  0  0  0999 V2000
    7.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  4  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O9S/c7-1-3(9)5(10)6(11)4(2-8)15-16(12,13)14/h2-7,9-11H,1H2,(H,12,13,14)/t3-,4+,5-,6-/m1/s1

> <InChIKey>
SZEJJURKOHIFBI-JGWLITMVSA-N

> <SMILES>
O=C[C@H](OS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O9S

> <Major_Isotope_Mass>
260.020202964

> <ALogP>
-2.8394

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00756

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Glucose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1

> <Precursor_InChIKey>
GZCGUPFRVQAUEE-SLPGGIOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM00757
  CDK     09212211122D

 25 25  0  0  1  0  0  0  0  0999 V2000
   -1.2997   -2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.4755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9081    0.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0084   -0.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    1.7789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6168    2.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    2.5334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0239    4.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829    1.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    0.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4906    4.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1914    4.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1912    2.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925    4.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261    7.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925    7.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975    8.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1936    7.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 11  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H18O13/c13-1-2(3(14)4(15)7(18)10(20)21)24-12-8(19)5(16)6(17)9(25-12)11(22)23/h1-9,12,14-19H,(H,20,21)(H,22,23)/t2-,3+,4-,5?,6?,7-,8?,9?,12?/m0/s1

> <InChIKey>
XFGSYTAKDZLZPP-VYZHCSPVSA-N

> <SMILES>
O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)C=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H18O13

> <Major_Isotope_Mass>
370.074740636

> <ALogP>
-4.3331

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00757

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Glucuronic acid

> <Precursor_SMILES>
O[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1

> <Precursor_InChIKey>
IAJILQKETJEXLJ-QTBDOELSSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
194.0426

$$$$
BTM00758
  CDK     09212211122D

 25 25  0  0  1  0  0  0  0  0999 V2000
    6.4906    5.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    6.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    7.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    5.5289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5909    6.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    4.0290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1993    3.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996    4.0200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0032    3.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945    5.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    6.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  9  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H18O13/c13-1-2(14)8(5(17)6(18)10(20)21)24-12-7(19)3(15)4(16)9(25-12)11(22)23/h1-9,12,14-19H,(H,20,21)(H,22,23)/t2-,3?,4?,5+,6-,7?,8+,9?,12?/m0/s1

> <InChIKey>
WXYDMIBFFSRSPZ-XRKLMHPVSA-N

> <SMILES>
O=C(O)[C@@H](O)[C@@H](O)[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@@H](O)C=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H18O13

> <Major_Isotope_Mass>
370.07474063599994

> <ALogP>
-4.3331

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00758

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Glucuronic acid

> <Precursor_SMILES>
O[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1

> <Precursor_InChIKey>
IAJILQKETJEXLJ-QTBDOELSSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
194.0426

$$$$
BTM00759
  CDK     09212211122D

 25 25  0  0  1  0  0  0  0  0999 V2000
    3.8965   -2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897   -0.4755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8861    0.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    0.2700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2829    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -0.4845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0032   -1.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3152    1.7610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    0.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974    2.5240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4982    1.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4980    0.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2807    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993    4.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043    6.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    4.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  7  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H18O13/c13-1-2(14)3(15)8(7(19)10(20)21)24-12-6(18)4(16)5(17)9(25-12)11(22)23/h1-9,12,14-19H,(H,20,21)(H,22,23)/t2-,3+,4?,5?,6?,7-,8-,9?,12?/m0/s1

> <InChIKey>
SYBQLSSECRIKMJ-BJMPLOPXSA-N

> <SMILES>
O=C(O)[C@@H](O)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@H](O)[C@@H](O)C=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H18O13

> <Major_Isotope_Mass>
370.07474063599994

> <ALogP>
-4.3331

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00759

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Glucuronic acid

> <Precursor_SMILES>
O[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1

> <Precursor_InChIKey>
IAJILQKETJEXLJ-QTBDOELSSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
194.0426

$$$$
BTM00760
  CDK     09212211122D

 25 25  0  0  1  0  0  0  0  0999 V2000
    0.9603    4.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584    4.2092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671    1.9547    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9707    1.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    1.2092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5739   -0.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    1.9637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8600    3.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    1.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1720   -0.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4633    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7649    1.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396    6.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407    5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415    6.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414    3.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309    1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222   -0.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395    1.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410    1.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    4.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H18O13/c13-1-2(14)3(15)5(17)8(10(20)21)24-12-7(19)4(16)6(18)9(25-12)11(22)23/h1-9,12,14-19H,(H,20,21)(H,22,23)/t2-,3+,4?,5-,6?,7?,8-,9?,12?/m0/s1

> <InChIKey>
UZEUFAWWTUTOPK-ZGHJMGEGSA-N

> <SMILES>
O=C(O)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@@H](O)[C@H](O)[C@@H](O)C=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H18O13

> <Major_Isotope_Mass>
370.074740636

> <ALogP>
-4.3331

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00760

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Glucuronic acid

> <Precursor_SMILES>
O[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1

> <Precursor_InChIKey>
IAJILQKETJEXLJ-QTBDOELSSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
194.0426

$$$$
BTM00761
  CDK     09212211122D

 25 25  0  0  1  0  0  0  0  0999 V2000
    0.9701    3.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9649    4.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2613    5.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3367    5.7237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3419    7.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332    4.9692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6280    3.4692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348    5.7147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9400    7.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2312    4.9602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2261    3.4603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5329    5.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8293    4.9513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629    4.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5734    3.4690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8729    2.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1633    3.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4603    2.7096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1715    4.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4730    5.7147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8533    5.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542    7.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8727    1.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1716    0.4680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5735    0.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 14  3  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H18O13/c13-1-2(14)3(15)4(16)7(19)11(23)25-12-8(20)5(17)6(18)9(24-12)10(21)22/h1-9,12,14-20H,(H,21,22)/t2-,3+,4-,5?,6?,7-,8?,9?,12?/m0/s1

> <InChIKey>
UCRDKDBVYTUGKG-VYZHCSPVSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H18O13

> <Major_Isotope_Mass>
370.07474063599994

> <ALogP>
-4.490599999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00761

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Glucuronic acid

> <Precursor_SMILES>
O[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1

> <Precursor_InChIKey>
IAJILQKETJEXLJ-QTBDOELSSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
194.0426

$$$$
BTM00762
  CDK     09212211122D

 17 16  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H10O10S/c7-1-2(16-17(13,14)15)3(8)4(9)5(10)6(11)12/h1-5,8-10H,(H,11,12)(H,13,14,15)/t2-,3+,4-,5-/m0/s1

> <InChIKey>
PURMPUDWXOWORS-QTBDOELSSA-N

> <SMILES>
O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](OS(O)(=O)=O)C=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H10O10S

> <Major_Isotope_Mass>
273.99946752

> <ALogP>
-2.7372

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00762

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Glucuronic acid

> <Precursor_SMILES>
O[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1

> <Precursor_InChIKey>
IAJILQKETJEXLJ-QTBDOELSSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
194.0426

$$$$
BTM00763
  CDK     09212211122D

 17 16  0  0  1  0  0  0  0  0999 V2000
    9.0933    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4952   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    2.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850    0.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209   -1.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15  9  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H10O10S/c7-1-2(8)5(16-17(13,14)15)3(9)4(10)6(11)12/h1-5,8-10H,(H,11,12)(H,13,14,15)/t2-,3+,4-,5+/m0/s1

> <InChIKey>
DLJXFFATZRGSBR-SKNVOMKLSA-N

> <SMILES>
O=C(O)[C@@H](O)[C@@H](O)[C@H](OS(O)(=O)=O)[C@@H](O)C=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H10O10S

> <Major_Isotope_Mass>
273.99946752

> <ALogP>
-2.7372

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00763

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Glucuronic acid

> <Precursor_SMILES>
O[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1

> <Precursor_InChIKey>
IAJILQKETJEXLJ-QTBDOELSSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
194.0426

$$$$
BTM00764
  CDK     09212211122D

 17 16  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -1.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209   -3.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H10O10S/c7-1-2(8)3(9)5(4(10)6(11)12)16-17(13,14)15/h1-5,8-10H,(H,11,12)(H,13,14,15)/t2-,3+,4-,5-/m0/s1

> <InChIKey>
JKWFRAWMKZTUSX-QTBDOELSSA-N

> <SMILES>
O=C(O)[C@@H](O)[C@@H](OS(O)(=O)=O)[C@H](O)[C@@H](O)C=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H10O10S

> <Major_Isotope_Mass>
273.99946752

> <ALogP>
-2.7372

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00764

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Glucuronic acid

> <Precursor_SMILES>
O[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1

> <Precursor_InChIKey>
IAJILQKETJEXLJ-QTBDOELSSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
194.0426

$$$$
BTM00765
  CDK     09212211122D

 17 16  0  0  1  0  0  0  0  0999 V2000
    5.1962   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15  5  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H10O10S/c7-1-2(8)3(9)4(10)5(6(11)12)16-17(13,14)15/h1-5,8-10H,(H,11,12)(H,13,14,15)/t2-,3+,4-,5-/m0/s1

> <InChIKey>
OXFPUTVGMDTUNO-QTBDOELSSA-N

> <SMILES>
O=C(O)[C@@H](OS(O)(=O)=O)[C@@H](O)[C@H](O)[C@@H](O)C=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H10O10S

> <Major_Isotope_Mass>
273.99946752

> <ALogP>
-2.7372

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00765

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Glucuronic acid

> <Precursor_SMILES>
O[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1

> <Precursor_InChIKey>
IAJILQKETJEXLJ-QTBDOELSSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
194.0426

$$$$
BTM00766
  CDK     09212211122D

 17 16  0  0  1  0  0  0  0  0999 V2000
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H13NO8/c10-2-3(11)5(14)6(15)7(16)8(17)9-1-4(12)13/h2-3,5-7,11,14-16H,1H2,(H,9,17)(H,12,13)/t3-,5+,6-,7-/m0/s1

> <InChIKey>
MUQQAJSQVAWACL-CDGOZMSNSA-N

> <SMILES>
O=C([C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H13NO8

> <Major_Isotope_Mass>
251.064116376

> <ALogP>
-3.5250000000000004

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00766

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Glucuronic acid

> <Precursor_SMILES>
O[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1

> <Precursor_InChIKey>
IAJILQKETJEXLJ-QTBDOELSSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
194.0426

$$$$
BTM00767
  CDK     09212211122D

 35 36  0  0  1  0  0  0  0  0999 V2000
    6.5215   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5163   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8128   -0.4755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1144   -1.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8076    1.0245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1041    1.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5060    1.7700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5008    3.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7973    4.0245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1173    3.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4173    4.0245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4173    5.5145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7183    6.2609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1173    6.2745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7973    5.5145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4987    6.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1222    7.7744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7162    3.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0153    4.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096    1.0155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2147   -0.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9079    1.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6115    1.0065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.7156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6038    0.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5932   -0.5252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101    1.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049    0.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099    1.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996    3.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930    4.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0256    3.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0410    5.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204    3.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6265    3.9614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  9  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 14 17  1  1  0  0  0 
 11 18  1  1  0  0  0 
 18 19  1  0  0  0  0 
  7 20  1  0  0  0  0 
 20 21  1  6  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 23  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H30O17/c19-1-4(21)7(23)14(34-18-13(29)9(25)8(24)6(2-20)33-18)5(22)3-32-17-12(28)10(26)11(27)15(35-17)16(30)31/h1,4-15,17-18,20-29H,2-3H2,(H,30,31)/t4-,5+,6+,7-,8+,9-,10?,11?,12?,13+,14+,15?,17?,18-/m0/s1

> <InChIKey>
NOWDDLIMRVTNNT-IMGVKFAYSA-N

> <SMILES>
O=C[C@H](O)[C@H](O)[C@H](O[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)[C@H](O)COC2OC(C(O)=O)C(C(C2O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H30O17

> <Major_Isotope_Mass>
518.1482994999999

> <ALogP>
-6.182199999999996

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00767

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Isomaltose

> <Precursor_SMILES>
[H][C@@](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)([C@H](O)CO)[C@@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7-,8+,9-,10+,11+,12-/m0/s1

> <Precursor_InChIKey>
DKXNBNKWCZZMJT-ZJQKFIHMSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
342.1162

$$$$
BTM00768
  CDK     09212211122D

 35 36  0  0  1  0  0  0  0  0999 V2000
   -7.1715    2.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8751    2.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5735    2.1334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5683    0.6334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2770    2.8879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2822    4.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9754    2.1424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9702    0.6424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6686   -0.1031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6462    0.6560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513   -0.0850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9616   -1.5750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2678   -2.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6669   -2.3440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6583   -1.5931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9517   -2.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6822   -3.8439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450    0.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5493   -0.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790    2.8969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6227    2.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6841    4.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9858    5.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1372    2.9054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8380    2.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8378    0.6556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5391    2.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2391    2.1558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    2.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    4.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6205    5.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2391    5.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2441    6.6558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5391    4.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402    5.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  9  8  1  6  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  1  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  1  0  0  0 
 14 17  1  6  0  0  0 
 11 18  1  6  0  0  0 
 18 19  1  0  0  0  0 
  7 20  1  0  0  0  0 
 20 21  1  1  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 21  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H30O17/c19-1-4(22)7(23)14(34-17-12(28)9(25)8(24)5(2-20)32-17)6(3-21)33-18-13(29)10(26)11(27)15(35-18)16(30)31/h1,4-15,17-18,20-29H,2-3H2,(H,30,31)/t4-,5+,6+,7-,8+,9-,10?,11?,12+,13?,14+,15?,17-,18?/m0/s1

> <InChIKey>
PWKPZZWIUUUWAD-HGJCVKEDSA-N

> <SMILES>
O=C[C@H](O)[C@H](O)[C@H](O[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)[C@H](OC2OC(C(O)=O)C(C(C2O)O)O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H30O17

> <Major_Isotope_Mass>
518.1482994999999

> <ALogP>
-6.182199999999996

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00768

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Isomaltose

> <Precursor_SMILES>
[H][C@@](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)([C@H](O)CO)[C@@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7-,8+,9-,10+,11+,12-/m0/s1

> <Precursor_InChIKey>
DKXNBNKWCZZMJT-ZJQKFIHMSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
342.1162

$$$$
BTM00769
  CDK     09212211122D

 35 36  0  0  1  0  0  0  0  0999 V2000
   -9.1197    0.2768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8181   -0.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5216    0.2858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5268    1.7858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2200   -0.4597    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2148   -1.9597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9235    0.2947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9287    1.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6323    2.5492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3123    1.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123    2.5492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0123    4.0392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2888    4.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3123    4.7992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6323    4.0392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9309    4.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3073    6.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2866    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858    2.5488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219   -0.4508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3255    0.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168   -1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9132   -2.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4770   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1808   -1.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8790   -2.7202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1865   -0.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8897    0.2804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8847    1.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1778    2.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1841    4.0389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4932    1.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974    2.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4796    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7738   -0.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  9  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 14 17  1  1  0  0  0 
 11 18  1  1  0  0  0 
 18 19  1  0  0  0  0 
  7 20  1  0  0  0  0 
 20 21  1  6  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 19  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H30O17/c19-1-4(21)7(23)14(5(22)2-20)34-18-13(29)9(25)8(24)6(33-18)3-32-17-12(28)10(26)11(27)15(35-17)16(30)31/h1,4-15,17-18,20-29H,2-3H2,(H,30,31)/t4-,5+,6+,7-,8+,9-,10?,11?,12?,13+,14+,15?,17?,18-/m0/s1

> <InChIKey>
LBFFUPYIWWAEGB-IMGVKFAYSA-N

> <SMILES>
O=C[C@H](O)[C@H](O)[C@H](O[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)COC2OC(C(O)=O)C(C(C2O)O)O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H30O17

> <Major_Isotope_Mass>
518.1482994999999

> <ALogP>
-6.182199999999996

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00769

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Isomaltose

> <Precursor_SMILES>
[H][C@@](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)([C@H](O)CO)[C@@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7-,8+,9-,10+,11+,12-/m0/s1

> <Precursor_InChIKey>
DKXNBNKWCZZMJT-ZJQKFIHMSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
342.1162

$$$$
BTM00770
  CDK     09212211122D

 35 36  0  0  1  0  0  0  0  0999 V2000
   -6.2108    3.8530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2056    2.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9040    1.6075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6075    2.3620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8988    0.1075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1952   -0.6469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5972   -0.6380    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3007    0.1165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9991   -0.6290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9886   -2.1472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3109   -2.8980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6013   -2.1530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8983   -2.9065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6094   -0.6472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2913    0.1160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2922    1.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9110    0.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3106   -4.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6096   -5.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5920   -2.1380    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2904   -2.8835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8884   -2.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1901   -2.1469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7856   -5.1925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4917   -4.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875   -5.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5021   -2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077   -2.1740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2075   -0.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5029    0.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5139    1.5804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8159   -0.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1224    0.0453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7975   -2.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0894   -2.9596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  9  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 14 17  1  1  0  0  0 
 11 18  1  1  0  0  0 
 18 19  1  0  0  0  0 
  7 20  1  0  0  0  0 
 20 21  1  6  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 17  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H30O17/c19-1-4(22)7(24)13(5(23)2-20)33-18-12(29)14(8(25)6(3-21)32-18)34-17-11(28)9(26)10(27)15(35-17)16(30)31/h1,4-15,17-18,20-29H,2-3H2,(H,30,31)/t4-,5+,6+,7-,8+,9?,10?,11?,12+,13+,14-,15?,17?,18-/m0/s1

> <InChIKey>
QHGCPQANDAARMP-OAROEPQWSA-N

> <SMILES>
O=C[C@H](O)[C@H](O)[C@H](O[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)OC2OC(C(O)=O)C(C(C2O)O)O)CO)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H30O17

> <Major_Isotope_Mass>
518.1482994999999

> <ALogP>
-6.182199999999996

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00770

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Isomaltose

> <Precursor_SMILES>
[H][C@@](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)([C@H](O)CO)[C@@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7-,8+,9-,10+,11+,12-/m0/s1

> <Precursor_InChIKey>
DKXNBNKWCZZMJT-ZJQKFIHMSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
342.1162

$$$$
BTM00771
  CDK     09212211122D

 35 36  0  0  1  0  0  0  0  0999 V2000
   -3.9081   -4.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -4.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -4.2436    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3152   -2.7436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -4.9891    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0032   -6.4891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880   -4.2346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2829   -2.7347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793   -1.9802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8993   -2.7302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993   -1.9802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1993   -0.4902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5004    0.2563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993    0.2698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5793   -0.4902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2807    0.2606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043    1.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4982   -2.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974   -1.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897   -4.9802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8861   -4.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948   -6.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984   -7.2346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9093    6.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    4.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1988    4.0133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6008    4.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5942    2.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816    1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0057    2.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082    1.7669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023    4.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2912    4.7935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134    4.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236    6.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  9  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 14 17  1  1  0  0  0 
 11 18  1  1  0  0  0 
 18 19  1  0  0  0  0 
  7 20  1  0  0  0  0 
 20 21  1  6  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 16  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H30O17/c19-1-4(22)7(24)13(5(23)2-20)33-18-15(10(27)8(25)6(3-21)32-18)35-17-12(29)9(26)11(28)14(34-17)16(30)31/h1,4-15,17-18,20-29H,2-3H2,(H,30,31)/t4-,5+,6+,7-,8+,9?,10-,11?,12?,13+,14?,15+,17?,18-/m0/s1

> <InChIKey>
GZSTZMGINGLFJD-UMPZQRMKSA-N

> <SMILES>
O=C[C@H](O)[C@H](O)[C@H](O[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1OC2OC(C(O)=O)C(C(C2O)O)O)O)CO)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H30O17

> <Major_Isotope_Mass>
518.1482994999999

> <ALogP>
-6.182199999999996

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00771

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Isomaltose

> <Precursor_SMILES>
[H][C@@](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)([C@H](O)CO)[C@@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7-,8+,9-,10+,11+,12-/m0/s1

> <Precursor_InChIKey>
DKXNBNKWCZZMJT-ZJQKFIHMSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
342.1162

$$$$
BTM00772
  CDK     09212211122D

 35 36  0  0  1  0  0  0  0  0999 V2000
   -7.2414    8.3477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4789    7.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9790    7.0704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2415    8.3766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2165    5.7786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9540    4.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7166    5.7931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9791    7.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4792    7.1137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2970    5.8089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7978    5.8177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5348    7.1127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0348    7.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7810    8.4162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2578    8.4086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4994    9.7035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5272    9.7174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5556    4.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8134    3.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9541    4.5013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4542    4.5157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6916    3.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1915    3.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7889    0.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0391    1.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391    1.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7893    3.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0393    4.5014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7893    5.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2793    5.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0301    7.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393    4.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5393    4.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2793    3.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0258    1.9003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  9  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 14 17  1  1  0  0  0 
 11 18  1  1  0  0  0 
 18 19  1  0  0  0  0 
  7 20  1  0  0  0  0 
 20 21  1  6  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 13  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H30O17/c19-1-4(22)7(24)13(5(23)2-20)33-17-12(29)10(27)14(6(3-21)32-17)34-18-11(28)8(25)9(26)15(35-18)16(30)31/h1,4-15,17-18,20-29H,2-3H2,(H,30,31)/t4-,5+,6+,7-,8?,9?,10+,11?,12+,13+,14+,15?,17-,18?/m0/s1

> <InChIKey>
WWKJGXSLDWMRQP-JRWUZDMOSA-N

> <SMILES>
O=C[C@H](O)[C@H](O)[C@H](O[C@@H]1O[C@@H]([C@@H](OC2OC(C(O)=O)C(C(C2O)O)O)[C@@H]([C@H]1O)O)CO)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H30O17

> <Major_Isotope_Mass>
518.1482995

> <ALogP>
-6.182199999999996

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00772

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Isomaltose

> <Precursor_SMILES>
[H][C@@](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)([C@H](O)CO)[C@@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7-,8+,9-,10+,11+,12-/m0/s1

> <Precursor_InChIKey>
DKXNBNKWCZZMJT-ZJQKFIHMSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
342.1162

$$$$
BTM00773
  CDK     09212211122D

 35 36  0  0  1  0  0  0  0  0999 V2000
    5.1967    4.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4984    3.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5035    1.7879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8052    1.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2071    1.0335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2123   -0.4665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055    1.7790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9003    3.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987    4.0245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2839    3.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0213    4.0064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0315    5.4963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3377    6.2338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2632    6.2653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5884    5.5144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8818    6.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478    7.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150    3.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6193    3.9880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6090    1.0245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6142   -0.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3074    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110    1.0155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7318   -1.1756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4275   -0.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4169    1.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1338   -1.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8287   -0.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5139   -1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5242   -2.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2308   -3.4617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8494   -3.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8647   -4.9528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1441   -2.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4503   -3.4214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  9  8  1  6  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  1  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  1  0  0  0 
 14 17  1  6  0  0  0 
 11 18  1  6  0  0  0 
 18 19  1  0  0  0  0 
  7 20  1  0  0  0  0 
 20 21  1  6  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29  6  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H30O17/c19-1-4(22)13(33-17-11(28)8(25)7(24)6(3-21)32-17)14(5(23)2-20)34-18-12(29)9(26)10(27)15(35-18)16(30)31/h2,4-15,17-19,21-29H,1,3H2,(H,30,31)/t4-,5+,6-,7-,8+,9?,10?,11-,12?,13-,14+,15?,17+,18?/m1/s1

> <InChIKey>
XWYXZYGZRHKTLR-KDSGGEELSA-N

> <SMILES>
O=C[C@H](O)[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H30O17

> <Major_Isotope_Mass>
518.1482994999999

> <ALogP>
-6.182199999999996

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00773

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Isomaltose

> <Precursor_SMILES>
[H][C@@](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)([C@H](O)CO)[C@@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7-,8+,9-,10+,11+,12-/m0/s1

> <Precursor_InChIKey>
DKXNBNKWCZZMJT-ZJQKFIHMSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
342.1162

$$$$
BTM00774
  CDK     09212211122D

 35 36  0  0  1  0  0  0  0  0999 V2000
    1.9323    5.1480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359    4.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6410    2.8935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6554    2.1391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9427    2.1480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9478    0.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2391    2.9025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2339    4.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5304    5.1570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8504    4.4070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1504    5.1570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1504    6.6470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4514    7.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8504    7.4070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5304    6.6470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2318    7.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8553    8.9070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4493    4.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7484    5.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5407    2.1570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5459    0.6570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8372    2.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1388    2.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5657    7.4038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2668    6.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676    7.4034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2670    5.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9675    4.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9570    2.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2474    2.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2483    0.6396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5656    2.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8671    2.1570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5574    4.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8544    5.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  9  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 14 17  1  1  0  0  0 
 11 18  1  1  0  0  0 
 18 19  1  0  0  0  0 
  7 20  1  0  0  0  0 
 20 21  1  1  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29  4  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H30O17/c19-1-4(22)14(34-17-12(28)9(25)7(23)5(2-20)32-17)8(24)6(3-21)33-18-13(29)10(26)11(27)15(35-18)16(30)31/h3-15,17-20,22-29H,1-2H2,(H,30,31)/t4-,5-,6+,7-,8+,9+,10?,11?,12-,13?,14-,15?,17+,18?/m1/s1

> <InChIKey>
UWNUSBIETBDHEF-NTSLMUPISA-N

> <SMILES>
O=C[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H30O17

> <Major_Isotope_Mass>
518.1482995

> <ALogP>
-6.182199999999996

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00774

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Isomaltose

> <Precursor_SMILES>
[H][C@@](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)([C@H](O)CO)[C@@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7-,8+,9-,10+,11+,12-/m0/s1

> <Precursor_InChIKey>
DKXNBNKWCZZMJT-ZJQKFIHMSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
342.1162

$$$$
BTM00775
  CDK     09212211122D

 27 27  0  0  1  0  0  0  0  0999 V2000
   -1.9920   -0.1613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6956    0.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    2.0932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0024    2.8387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5957    2.8476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8973    2.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5905    4.3476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8869    5.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885    4.3566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1990    2.8384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4985    2.0876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7889    2.8326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0859    2.0791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7971    4.3384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4789    5.1016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4798    6.6016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0986    5.0841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4983    0.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7972   -0.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111    5.0931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7163    6.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076    4.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3092    5.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9073    5.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6056    4.3297    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5658    3.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6375    3.1840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  9  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 14 17  1  1  0  0  0 
 11 18  1  1  0  0  0 
 18 19  1  0  0  0  0 
  7 20  1  0  0  0  0 
 20 21  1  1  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  2  0  0  0  0 
 25 23  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H22O14S/c13-1-4(15)7(17)11(5(16)3-24-27(21,22)23)26-12-10(20)9(19)8(18)6(2-14)25-12/h1,4-12,14-20H,2-3H2,(H,21,22,23)/t4-,5+,6+,7-,8+,9-,10+,11+,12-/m0/s1

> <InChIKey>
PVEUVWAANDDUKG-ZJQKFIHMSA-N

> <SMILES>
O=C[C@H](O)[C@H](O)[C@H](O[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)[C@H](O)COS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H22O14S

> <Major_Isotope_Mass>
422.07302638399995

> <ALogP>
-4.5863

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00775

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Isomaltose

> <Precursor_SMILES>
[H][C@@](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)([C@H](O)CO)[C@@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7-,8+,9-,10+,11+,12-/m0/s1

> <Precursor_InChIKey>
DKXNBNKWCZZMJT-ZJQKFIHMSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
342.1162

$$$$
BTM00776
  CDK     09212211122D

 27 27  0  0  1  0  0  0  0  0999 V2000
   -6.5062    0.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2045   -0.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    0.2610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9133    1.7610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.4845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6013   -1.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3152    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    2.5245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3012    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    2.5245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6012    4.0145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9023    4.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    4.7745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0188    4.0145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3174    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    6.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    1.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    2.5240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -0.4755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2880    0.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974    2.5236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4982    1.7738    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5339    0.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    0.6246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  9  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 14 17  1  1  0  0  0 
 11 18  1  1  0  0  0 
 18 19  1  0  0  0  0 
  7 20  1  0  0  0  0 
 20 21  1  6  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  2  0  0  0  0 
 25 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H22O14S/c13-1-4(15)7(17)11(5(16)2-14)26-12-10(20)9(19)8(18)6(25-12)3-24-27(21,22)23/h1,4-12,14-20H,2-3H2,(H,21,22,23)/t4-,5+,6+,7-,8+,9-,10+,11+,12-/m0/s1

> <InChIKey>
CDLCCKCUFPZARJ-ZJQKFIHMSA-N

> <SMILES>
O=C[C@H](O)[C@H](O)[C@H](O[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)COS(O)(=O)=O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H22O14S

> <Major_Isotope_Mass>
422.073026384

> <ALogP>
-4.5863

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00776

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Isomaltose

> <Precursor_SMILES>
[H][C@@](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)([C@H](O)CO)[C@@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7-,8+,9-,10+,11+,12-/m0/s1

> <Precursor_InChIKey>
DKXNBNKWCZZMJT-ZJQKFIHMSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
342.1162

$$$$
BTM00777
  CDK     09212211122D

 18 18  0  0  1  0  0  0  0  0999 V2000
   -3.9081   -0.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3152    1.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -1.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    1.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    1.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999   -0.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    1.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    3.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    4.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    4.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    5.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    3.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    4.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  6  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12  5  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H14O9/c1-2(7(13)14)17-9-5(12)3(10)4(11)6(18-9)8(15)16/h2-6,9-12H,1H3,(H,13,14)(H,15,16)/t2-,3?,4?,5?,6?,9?/m1/s1

> <InChIKey>
HLVWTMXBNIBOMG-ORVCXZSTSA-N

> <SMILES>
O=C(O)[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H14O9

> <Major_Isotope_Mass>
266.063782028

> <ALogP>
-2.4505999999999992

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00777

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Lactic acid

> <Precursor_SMILES>
C[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1

> <Precursor_InChIKey>
JVTAAEKCZFNVCJ-UWTATZPHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
90.03169

$$$$
BTM00778
  CDK     09212211122D

 18 18  0  0  1  0  0  0  0  0999 V2000
   -0.0084   -1.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    1.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -1.2300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9081   -0.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    1.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    3.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    4.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    4.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    5.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    3.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    4.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    1.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    1.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999   -0.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  7  3  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
  7 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H14O9/c1-2(10)8(16)18-9-5(13)3(11)4(12)6(17-9)7(14)15/h2-6,9-13H,1H3,(H,14,15)/t2-,3?,4?,5?,6?,9?/m1/s1

> <InChIKey>
HSWNISXLFJLNKJ-ORVCXZSTSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)[C@H](O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H14O9

> <Major_Isotope_Mass>
266.063782028

> <ALogP>
-2.6081

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00778

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Lactic acid

> <Precursor_SMILES>
C[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1

> <Precursor_InChIKey>
JVTAAEKCZFNVCJ-UWTATZPHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
90.03169

$$$$
BTM00779
  CDK     09212211122D

 10  9  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  1  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  2  0  0  0  0 
  8  5  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/t2-/m1/s1

> <InChIKey>
CSRZVBCXQYEYKY-UWTATZPHSA-N

> <SMILES>
O=C(O)[C@H](OS(O)(=O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C3H6O6S

> <Major_Isotope_Mass>
169.988508912

> <ALogP>
-0.8546999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00779

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Lactic acid

> <Precursor_SMILES>
C[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1

> <Precursor_InChIKey>
JVTAAEKCZFNVCJ-UWTATZPHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
90.03169

$$$$
BTM00780
  CDK     09212211122D

 10  9  0  0  1  0  0  0  0  0999 V2000
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H9NO4/c1-3(7)5(10)6-2-4(8)9/h3,7H,2H2,1H3,(H,6,10)(H,8,9)/t3-/m1/s1

> <InChIKey>
CLNVOWMDSFOIPV-GSVOUGTGSA-N

> <SMILES>
O=C([C@H](O)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H9NO4

> <Major_Isotope_Mass>
147.053157768

> <ALogP>
-1.6424999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00780

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Lactic acid

> <Precursor_SMILES>
C[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1

> <Precursor_InChIKey>
JVTAAEKCZFNVCJ-UWTATZPHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
90.03169

$$$$
BTM00781
  CDK     09212211122D

 24 24  0  0  1  0  0  0  0  0999 V2000
    0.3167    4.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798    3.8465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2814    4.5920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2866    6.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5778    3.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5727    2.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8795    4.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1759    3.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746    2.3465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3270    1.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2710    1.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2659    0.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2270   -0.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    0.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289   -0.6633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9283    1.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288    2.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183    3.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087    4.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096    6.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2268    3.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5284    4.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2187    2.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5157    1.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  1  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H22O12/c13-1-3(15)5(17)9(4(16)2-14)23-12-8(20)6(18)7(19)10(24-12)11(21)22/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4-,5-,6?,7?,8?,9-,10?,12?/m1/s1

> <InChIKey>
OHTNMYPJEDXEKA-ZDEKBHDUSA-N

> <SMILES>
O([C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H22O12

> <Major_Isotope_Mass>
358.11112614399997

> <ALogP>
-4.584899999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00781

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Mannitol

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1

> <Precursor_InChIKey>
FBPFZTCFMRRESA-KVTDHHQDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.0790

$$$$
BTM00782
  CDK     09212211122D

 24 24  0  0  1  0  0  0  0  0999 V2000
    4.2105    3.8387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2157    2.3387    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5173    1.5932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5225    0.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8137    2.3476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8086    3.8476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1154    1.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4118    2.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192    1.5842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9244    0.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176    2.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212    1.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891    6.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902    6.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910    6.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904    4.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909    3.8389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9804    2.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708    1.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717    0.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5890    2.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8905    1.5932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5808    3.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8778    4.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 12  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H22O12/c13-1-3(14)5(16)6(17)4(15)2-23-12-9(20)7(18)8(19)10(24-12)11(21)22/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4-,5-,6-,7?,8?,9?,10?,12?/m1/s1

> <InChIKey>
ITKVPEKYGFDVPF-KGCJZWLMSA-N

> <SMILES>
O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)COC1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H22O12

> <Major_Isotope_Mass>
358.11112614399997

> <ALogP>
-4.584899999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00782

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Mannitol

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1

> <Precursor_InChIKey>
FBPFZTCFMRRESA-KVTDHHQDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.0790

$$$$
BTM00783
  CDK     09212211122D

 24 24  0  0  1  0  0  0  0  0999 V2000
    3.5739   -0.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    1.2092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8652    1.9637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8600    3.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    1.2182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1720   -0.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4633    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7649    1.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671    1.9547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9707    1.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584    4.2092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396    6.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407    5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415    6.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414    3.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309    1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222   -0.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395    1.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410    1.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    4.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 10  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H22O12/c13-1-3(15)5(16)6(17)4(2-14)23-12-9(20)7(18)8(19)10(24-12)11(21)22/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4-,5-,6-,7?,8?,9?,10?,12?/m1/s1

> <InChIKey>
OCJBPOSXCXOOOX-KGCJZWLMSA-N

> <SMILES>
O[C@@H]([C@H](O)[C@H](O)CO)[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H22O12

> <Major_Isotope_Mass>
358.11112614399997

> <ALogP>
-4.584899999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00783

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Mannitol

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1

> <Precursor_InChIKey>
FBPFZTCFMRRESA-KVTDHHQDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.0790

$$$$
BTM00784
  CDK     09212211122D

 16 15  0  0  1  0  0  0  0  0999 V2000
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H14O9S/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H,12,13,14)/t3-,4-,5-,6-/m1/s1

> <InChIKey>
JNVOBTXGBVNCGD-KVTDHHQDSA-N

> <SMILES>
O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)COS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H14O9S

> <Major_Isotope_Mass>
262.035853028

> <ALogP>
-2.9890000000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00784

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Mannitol

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1

> <Precursor_InChIKey>
FBPFZTCFMRRESA-KVTDHHQDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.0790

$$$$
BTM00785
  CDK     09212211122D

 16 15  0  0  1  0  0  0  0  0999 V2000
    3.8971   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    2.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4952   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850    0.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209   -1.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H14O9S/c7-1-3(9)5(11)6(4(10)2-8)15-16(12,13)14/h3-11H,1-2H2,(H,12,13,14)/t3-,4-,5-,6-/m1/s1

> <InChIKey>
LDNMCMXCEWXJEF-KVTDHHQDSA-N

> <SMILES>
O([C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H14O9S

> <Major_Isotope_Mass>
262.035853028

> <ALogP>
-2.9890000000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00785

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Mannitol

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1

> <Precursor_InChIKey>
FBPFZTCFMRRESA-KVTDHHQDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.0790

$$$$
BTM00786
  CDK     09212211122D

 16 15  0  0  1  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H14O9S/c7-1-3(9)5(10)6(11)4(2-8)15-16(12,13)14/h3-11H,1-2H2,(H,12,13,14)/t3-,4-,5-,6-/m1/s1

> <InChIKey>
NLBOJNGOBPPHJS-KVTDHHQDSA-N

> <SMILES>
O[C@@H]([C@H](O)[C@H](O)CO)[C@H](OS(O)(=O)=O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H14O9S

> <Major_Isotope_Mass>
262.035853028

> <ALogP>
-2.9890000000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00786

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Mannitol

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1

> <Precursor_InChIKey>
FBPFZTCFMRRESA-KVTDHHQDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.0790

$$$$
BTM00787
  CDK     09212211122D

 24 25  0  0  1  0  0  0  0  0999 V2000
   -2.6601   -5.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3360   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0437   -5.7628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280   -3.5113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0253   -2.7676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6438   -2.7442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6406   -1.2442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9479   -3.4971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9560   -4.9871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2590   -5.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2669   -7.2302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2449   -2.7436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6036    3.2590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6131    1.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3188    1.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9169    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9266   -0.4835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2408   -1.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5266   -0.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8307   -1.2318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5154    1.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8072    1.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2026    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1893    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
 10 11  1  0  0  0  0 
  8 12  1  1  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 12  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O12/c13-1-2-8(5(16)6(17)11(21)22-2)23-12-7(18)3(14)4(15)9(24-12)10(19)20/h2-9,11-18,21H,1H2,(H,19,20)/t2-,3?,4?,5-,6+,7?,8-,9?,11?,12?/m1/s1

> <InChIKey>
KJBWXIYXECDDOT-CQDMQYFZSA-N

> <SMILES>
O1C(O)[C@@H](O)[C@@H](O)[C@@H]([C@H]1CO)OC2OC(C(O)=O)C(C(C2O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O12

> <Major_Isotope_Mass>
356.09547607999997

> <ALogP>
-4.158100000000001

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00787

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Mannopyranose

> <Precursor_SMILES>
OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1

> <Precursor_InChIKey>
WQZGKKKJIJFFOK-QTVWNMPRSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM00788
  CDK     09212211122D

 24 25  0  0  1  0  0  0  0  0999 V2000
   -4.8906    1.2312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2001    0.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1949   -1.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4905    1.2080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7900    0.4588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4887    2.7312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7852    3.4855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1805    3.4770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8901    2.7320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5910    3.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2920    2.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1764    4.9770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2252    3.4621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9233    2.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176    1.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6271    3.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    2.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9929    3.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875    4.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2834    5.7269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3352    5.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456    7.2266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6325    4.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9362    5.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
 10 11  1  0  0  0  0 
  8 12  1  6  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 11  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O12/c13-3-2(23-11(21)7(17)4(3)14)1-22-12-8(18)5(15)6(16)9(24-12)10(19)20/h2-9,11-18,21H,1H2,(H,19,20)/t2-,3-,4+,5?,6?,7+,8?,9?,11?,12?/m1/s1

> <InChIKey>
YOOPHLDCWPOWDX-ALTPNSFASA-N

> <SMILES>
O1C(O)[C@@H](O)[C@@H](O)[C@@H]([C@H]1COC2OC(C(O)=O)C(C(C2O)O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O12

> <Major_Isotope_Mass>
356.09547607999997

> <ALogP>
-4.158100000000001

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00788

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Mannopyranose

> <Precursor_SMILES>
OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1

> <Precursor_InChIKey>
WQZGKKKJIJFFOK-QTVWNMPRSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM00789
  CDK     09212211122D

 24 25  0  0  1  0  0  0  0  0999 V2000
    4.8754    2.7267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8962    1.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2028    0.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6109    0.4550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6201   -1.0450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2876    1.2092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9911    0.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2856    2.7150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5709    3.4688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5610    4.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    5.7273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9835    3.4598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9192    5.7194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203    4.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3211    5.7190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205    3.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210    2.7184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105    1.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6009    0.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6018   -1.0448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9191    1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2206    0.4727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9109    2.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2079    3.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
 10 11  1  0  0  0  0 
  8 12  1  6  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O12/c13-1-2-3(14)8(7(18)11(21)22-2)23-12-6(17)4(15)5(16)9(24-12)10(19)20/h2-9,11-18,21H,1H2,(H,19,20)/t2-,3-,4?,5?,6?,7+,8+,9?,11?,12?/m1/s1

> <InChIKey>
GGFHJVYVXSKMOX-VLSSIKATSA-N

> <SMILES>
O1C(O)[C@@H](O)[C@@H](OC2OC(C(O)=O)C(C(C2O)O)O)[C@@H]([C@H]1CO)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O12

> <Major_Isotope_Mass>
356.09547607999997

> <ALogP>
-4.158100000000001

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00789

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Mannopyranose

> <Precursor_SMILES>
OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1

> <Precursor_InChIKey>
WQZGKKKJIJFFOK-QTVWNMPRSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM00790
  CDK     09212211122D

 24 25  0  0  1  0  0  0  0  0999 V2000
    4.5402    1.4280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338    0.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2451   -0.8454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404    1.3943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6440    0.6398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9361    2.9175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6365    3.6665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2412    3.6686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5346    2.9288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8307    3.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1327    2.9389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392    5.1686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2663    5.9045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674    5.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682    5.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676    3.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6681    2.9035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6576    1.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480    0.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489   -0.8597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2662    1.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5677    0.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2580    2.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5550    3.6629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
 10 11  1  0  0  0  0 
  8 12  1  6  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O12/c13-1-2-3(14)5(16)9(11(21)22-2)24-12-7(18)4(15)6(17)8(23-12)10(19)20/h2-9,11-18,21H,1H2,(H,19,20)/t2-,3-,4?,5+,6?,7?,8?,9+,11?,12?/m1/s1

> <InChIKey>
BWAUGERKDLCYMO-LQGQCYQYSA-N

> <SMILES>
O1C(O)[C@@H](OC2OC(C(O)=O)C(C(C2O)O)O)[C@@H](O)[C@@H]([C@H]1CO)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O12

> <Major_Isotope_Mass>
356.09547607999997

> <ALogP>
-4.158100000000001

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00790

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Mannopyranose

> <Precursor_SMILES>
OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1

> <Precursor_InChIKey>
WQZGKKKJIJFFOK-QTVWNMPRSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM00791
  CDK     09212211122D

 16 16  0  0  1  0  0  0  0  0999 V2000
   -1.0236    2.7761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2807    5.0442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5763    2.7992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8758    3.5484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5745    1.2761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8710    0.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2663    0.5302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0241    1.2752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3233    0.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6222    1.2756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622   -0.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2203    1.2761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9213    0.5259    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8857   -0.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9573   -0.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
 10 11  1  0  0  0  0 
  8 12  1  6  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O9S/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/t2-,3-,4+,5+,6?/m1/s1

> <InChIKey>
OKUVUONOJCDUJY-QTVWNMPRSA-N

> <SMILES>
O1C(O)[C@@H](O)[C@@H](O)[C@@H]([C@H]1COS(O)(=O)=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O9S

> <Major_Isotope_Mass>
260.02020296399996

> <ALogP>
-2.5622000000000007

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00791

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Mannopyranose

> <Precursor_SMILES>
OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1

> <Precursor_InChIKey>
WQZGKKKJIJFFOK-QTVWNMPRSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM00792
  CDK     09212211122D

 24 24  0  0  1  0  0  0  0  0999 V2000
    9.4118    2.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1154    1.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8137    2.3476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8086    3.8476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5173    1.5932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5225    0.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2157    2.3387    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2105    3.8387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192    1.5842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9244    0.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176    2.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212    1.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891    6.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902    6.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910    6.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904    4.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909    3.8389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9804    2.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708    1.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717    0.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5890    2.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8905    1.5932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5808    3.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8778    4.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 12  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O12/c13-1-3(14)5(16)6(17)4(15)2-23-12-9(20)7(18)8(19)10(24-12)11(21)22/h1,3-10,12,14-20H,2H2,(H,21,22)/t3-,4-,5-,6-,7?,8?,9?,10?,12?/m1/s1

> <InChIKey>
NBTUEARNKVTGKY-KGCJZWLMSA-N

> <SMILES>
O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COC1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O12

> <Major_Isotope_Mass>
356.09547607999997

> <ALogP>
-4.435299999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00792

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Mannose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C=O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m1/s1

> <Precursor_InChIKey>
GZCGUPFRVQAUEE-KVTDHHQDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM00793
  CDK     09212211122D

 24 24  0  0  1  0  0  0  0  0999 V2000
    8.7649    1.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4633    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    1.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1720   -0.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    1.9637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8600    3.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    1.2092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5739   -0.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671    1.9547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9707    1.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584    4.2092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396    6.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407    5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415    6.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414    3.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309    1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222   -0.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395    1.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410    1.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    4.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 10  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O12/c13-1-3(15)5(16)6(17)4(2-14)23-12-9(20)7(18)8(19)10(24-12)11(21)22/h1,3-10,12,14-20H,2H2,(H,21,22)/t3-,4-,5-,6-,7?,8?,9?,10?,12?/m1/s1

> <InChIKey>
SJGDDHAPVCRHSR-KGCJZWLMSA-N

> <SMILES>
O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O12

> <Major_Isotope_Mass>
356.09547607999997

> <ALogP>
-4.435299999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00793

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Mannose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C=O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m1/s1

> <Precursor_InChIKey>
GZCGUPFRVQAUEE-KVTDHHQDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM00794
  CDK     09212211122D

 24 24  0  0  1  0  0  0  0  0999 V2000
   -6.1759    3.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8795    4.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5778    3.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5727    2.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814    4.5920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2866    6.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798    3.8465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3167    4.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746    2.3465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3270    1.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2710    1.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2659    0.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2270   -0.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    0.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289   -0.6633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9283    1.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288    2.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183    3.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087    4.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096    6.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2268    3.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5284    4.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2187    2.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5157    1.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  8  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O12/c13-1-3(15)5(17)9(4(16)2-14)23-12-8(20)6(18)7(19)10(24-12)11(21)22/h1,3-10,12,14-20H,2H2,(H,21,22)/t3-,4-,5-,6?,7?,8?,9-,10?,12?/m1/s1

> <InChIKey>
PNTVHTLNMIMGQX-ZDEKBHDUSA-N

> <SMILES>
O=C[C@@H](O)[C@@H](O)[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O12

> <Major_Isotope_Mass>
356.09547607999997

> <ALogP>
-4.435299999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00794

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Mannose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C=O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m1/s1

> <Precursor_InChIKey>
GZCGUPFRVQAUEE-KVTDHHQDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM00795
  CDK     09212211122D

 24 24  0  0  1  0  0  0  0  0999 V2000
    1.2984   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897   -0.4755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8861    0.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    0.2700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2829    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -0.4845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0032   -1.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3152    1.7610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    0.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974    2.5240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4982    1.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4980    0.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2807    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993    4.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043    6.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    4.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  6  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O12/c13-1-3(15)5(17)9(4(16)2-14)23-12-8(20)6(18)7(19)10(24-12)11(21)22/h2-10,12-13,15-20H,1H2,(H,21,22)/t3-,4-,5-,6?,7?,8?,9-,10?,12?/m1/s1

> <InChIKey>
VOOMBBMCNCESRX-ZDEKBHDUSA-N

> <SMILES>
O=C[C@@H](O)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@H](O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O12

> <Major_Isotope_Mass>
356.09547607999997

> <ALogP>
-4.435299999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00795

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Mannose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C=O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m1/s1

> <Precursor_InChIKey>
GZCGUPFRVQAUEE-KVTDHHQDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM00796
  CDK     09212211122D

 24 24  0  0  1  0  0  0  0  0999 V2000
    3.5584    4.2092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671    1.9547    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9707    1.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    1.2092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5739   -0.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    1.9637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8600    3.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    1.2182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1720   -0.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4633    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7649    1.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396    6.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407    5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415    6.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414    3.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309    1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222   -0.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395    1.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410    1.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    4.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  4  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O12/c13-1-3(15)5(16)6(17)4(2-14)23-12-9(20)7(18)8(19)10(24-12)11(21)22/h2-10,12-13,15-20H,1H2,(H,21,22)/t3-,4-,5-,6-,7?,8?,9?,10?,12?/m1/s1

> <InChIKey>
SYZNAVOGLCTGII-KGCJZWLMSA-N

> <SMILES>
O=C[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O12

> <Major_Isotope_Mass>
356.09547607999997

> <ALogP>
-4.435299999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00796

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Mannose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C=O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m1/s1

> <Precursor_InChIKey>
GZCGUPFRVQAUEE-KVTDHHQDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM00797
  CDK     09212211122D

 16 15  0  0  1  0  0  0  0  0999 V2000
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O9S/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H,12,13,14)/t3-,4-,5-,6-/m1/s1

> <InChIKey>
BCUVLMCXSDWQQC-KVTDHHQDSA-N

> <SMILES>
O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O9S

> <Major_Isotope_Mass>
260.02020296399996

> <ALogP>
-2.8394

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00797

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Mannose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C=O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m1/s1

> <Precursor_InChIKey>
GZCGUPFRVQAUEE-KVTDHHQDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM00798
  CDK     09212211122D

 16 15  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O9S/c7-1-3(9)5(10)6(11)4(2-8)15-16(12,13)14/h1,3-6,8-11H,2H2,(H,12,13,14)/t3-,4-,5-,6-/m1/s1

> <InChIKey>
HEUQFJVRQUKLJP-KVTDHHQDSA-N

> <SMILES>
O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](OS(O)(=O)=O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O9S

> <Major_Isotope_Mass>
260.020202964

> <ALogP>
-2.8394

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00798

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Mannose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C=O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m1/s1

> <Precursor_InChIKey>
GZCGUPFRVQAUEE-KVTDHHQDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM00799
  CDK     09212211122D

 16 15  0  0  1  0  0  0  0  0999 V2000
    9.0933    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4952   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    2.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850    0.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209   -1.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O9S/c7-1-3(9)5(11)6(4(10)2-8)15-16(12,13)14/h1,3-6,8-11H,2H2,(H,12,13,14)/t3-,4-,5-,6-/m1/s1

> <InChIKey>
ACRPXCXKILJIJN-KVTDHHQDSA-N

> <SMILES>
O=C[C@@H](O)[C@@H](O)[C@H](OS(O)(=O)=O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O9S

> <Major_Isotope_Mass>
260.020202964

> <ALogP>
-2.8394

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00799

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Mannose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C=O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m1/s1

> <Precursor_InChIKey>
GZCGUPFRVQAUEE-KVTDHHQDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM00800
  CDK     09212211122D

 16 15  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -1.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209   -3.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O9S/c7-1-3(9)5(11)6(4(10)2-8)15-16(12,13)14/h2-7,9-11H,1H2,(H,12,13,14)/t3-,4-,5-,6-/m1/s1

> <InChIKey>
XBAAKGHPVXQWEM-KVTDHHQDSA-N

> <SMILES>
O=C[C@@H](O)[C@@H](OS(O)(=O)=O)[C@H](O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O9S

> <Major_Isotope_Mass>
260.02020296399996

> <ALogP>
-2.8394

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00800

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Mannose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C=O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m1/s1

> <Precursor_InChIKey>
GZCGUPFRVQAUEE-KVTDHHQDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM00801
  CDK     09212211122D

 16 15  0  0  1  0  0  0  0  0999 V2000
    7.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  4  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O9S/c7-1-3(9)5(10)6(11)4(2-8)15-16(12,13)14/h2-7,9-11H,1H2,(H,12,13,14)/t3-,4-,5-,6-/m1/s1

> <InChIKey>
SZEJJURKOHIFBI-KVTDHHQDSA-N

> <SMILES>
O=C[C@@H](OS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O9S

> <Major_Isotope_Mass>
260.020202964

> <ALogP>
-2.8394

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00801

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Mannose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C=O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m1/s1

> <Precursor_InChIKey>
GZCGUPFRVQAUEE-KVTDHHQDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM00802
  CDK     09212211122D

 22 22  0  0  1  0  0  0  0  0999 V2000
    8.7649    1.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4633    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    1.2182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1720   -0.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    1.9637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8600    3.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    1.2092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5739   -0.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671    1.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9707    1.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396    6.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407    5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415    6.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414    3.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309    1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222   -0.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395    1.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410    1.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    4.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 10  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H18O11/c12-1-3(13)5(15)4(14)2-21-11-8(18)6(16)7(17)9(22-11)10(19)20/h1,3-9,11,13-18H,2H2,(H,19,20)/t3-,4+,5-,6?,7?,8?,9?,11?/m0/s1

> <InChIKey>
ZQOWALGDATTZLI-CATVEFIISA-N

> <SMILES>
O=C[C@H](O)[C@H](O)[C@H](O)COC1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H18O11

> <Major_Isotope_Mass>
326.084911396

> <ALogP>
-3.9245999999999985

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00802

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Ribose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m0/s1

> <Precursor_InChIKey>
PYMYPHUHKUWMLA-LMVFSUKVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0528

$$$$
BTM00803
  CDK     09212211122D

 22 22  0  0  1  0  0  0  0  0999 V2000
   -3.8925   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -0.4755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2997   -1.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    1.0245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9081    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.7789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3152    3.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084    1.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -0.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    4.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    1.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    3.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    5.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    6.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    6.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    7.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    5.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    6.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H18O11/c12-1-3(14)5(15)4(2-13)21-11-8(18)6(16)7(17)9(22-11)10(19)20/h1,3-9,11,13-18H,2H2,(H,19,20)/t3-,4+,5-,6?,7?,8?,9?,11?/m0/s1

> <InChIKey>
QMOUIIQCABQVBO-CATVEFIISA-N

> <SMILES>
O=C[C@H](O)[C@H](O)[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H18O11

> <Major_Isotope_Mass>
326.084911396

> <ALogP>
-3.9245999999999985

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00803

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Ribose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m0/s1

> <Precursor_InChIKey>
PYMYPHUHKUWMLA-LMVFSUKVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0528

$$$$
BTM00804
  CDK     09212211122D

 22 22  0  0  1  0  0  0  0  0999 V2000
   -1.2997   -2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -1.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -0.4666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2880    0.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3152    1.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.4755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9081    0.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    2.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    0.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    4.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    4.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    6.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    4.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  6  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H18O11/c12-1-3(14)8(4(15)2-13)21-11-7(18)5(16)6(17)9(22-11)10(19)20/h1,3-9,11,13-18H,2H2,(H,19,20)/t3-,4+,5?,6?,7?,8-,9?,11?/m0/s1

> <InChIKey>
SMVMLWBJOZPYKH-CEUGLIALSA-N

> <SMILES>
O=C[C@H](O)[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H18O11

> <Major_Isotope_Mass>
326.084911396

> <ALogP>
-3.9245999999999985

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00804

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Ribose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m0/s1

> <Precursor_InChIKey>
PYMYPHUHKUWMLA-LMVFSUKVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0528

$$$$
BTM00805
  CDK     09212211122D

 22 22  0  0  1  0  0  0  0  0999 V2000
   -0.0032   -0.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084    1.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.7789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3152    3.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    1.0245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9081    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -0.4755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2997   -1.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    4.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    1.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    3.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    5.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    6.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    6.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    7.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    5.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    6.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  4  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H18O11/c12-1-3(14)5(15)4(2-13)21-11-8(18)6(16)7(17)9(22-11)10(19)20/h2-9,11-12,14-18H,1H2,(H,19,20)/t3-,4+,5-,6?,7?,8?,9?,11?/m1/s1

> <InChIKey>
CXXAVRBGWUSLRR-CZIJMCDJSA-N

> <SMILES>
O=C[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@H](O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H18O11

> <Major_Isotope_Mass>
326.084911396

> <ALogP>
-3.9245999999999985

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00805

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Ribose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m0/s1

> <Precursor_InChIKey>
PYMYPHUHKUWMLA-LMVFSUKVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0528

$$$$
BTM00806
  CDK     09212211122D

 14 13  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H10O8S/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H,10,11,12)/t3-,4+,5-/m0/s1

> <InChIKey>
NLCVUFRIZZGXLX-LMVFSUKVSA-N

> <SMILES>
O=C[C@H](O)[C@H](O)[C@H](O)COS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H10O8S

> <Major_Isotope_Mass>
230.00963828

> <ALogP>
-2.3287

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00806

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Ribose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m0/s1

> <Precursor_InChIKey>
PYMYPHUHKUWMLA-LMVFSUKVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0528

$$$$
BTM00807
  CDK     09212211122D

 14 13  0  0  1  0  0  0  0  0999 V2000
    9.0933   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4952   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H10O8S/c6-1-3(8)5(9)4(2-7)13-14(10,11)12/h1,3-5,7-9H,2H2,(H,10,11,12)/t3-,4+,5-/m0/s1

> <InChIKey>
OFQNFMDLVCBAQR-LMVFSUKVSA-N

> <SMILES>
O=C[C@H](O)[C@H](O)[C@H](OS(O)(=O)=O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H10O8S

> <Major_Isotope_Mass>
230.00963828

> <ALogP>
-2.3287

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00807

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Ribose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m0/s1

> <Precursor_InChIKey>
PYMYPHUHKUWMLA-LMVFSUKVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0528

$$$$
BTM00808
  CDK     09212211122D

 14 13  0  0  1  0  0  0  0  0999 V2000
    7.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209    0.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -1.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H10O8S/c6-1-3(8)5(4(9)2-7)13-14(10,11)12/h1,3-5,7-9H,2H2,(H,10,11,12)/t3-,4+,5-/m0/s1

> <InChIKey>
WPNDTOYBGQADII-LMVFSUKVSA-N

> <SMILES>
O=C[C@H](O)[C@H](OS(O)(=O)=O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H10O8S

> <Major_Isotope_Mass>
230.00963828

> <ALogP>
-2.3287

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00808

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Ribose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m0/s1

> <Precursor_InChIKey>
PYMYPHUHKUWMLA-LMVFSUKVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0528

$$$$
BTM00809
  CDK     09212211122D

 14 13  0  0  1  0  0  0  0  0999 V2000
    2.5981   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4952   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12  4  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H10O8S/c6-1-3(8)5(9)4(2-7)13-14(10,11)12/h2-6,8-9H,1H2,(H,10,11,12)/t3-,4+,5-/m1/s1

> <InChIKey>
FLWSGDLRFPYUMF-MROZADKFSA-N

> <SMILES>
O=C[C@H](OS(O)(=O)=O)[C@H](O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H10O8S

> <Major_Isotope_Mass>
230.00963828

> <ALogP>
-2.3287

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00809

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Ribose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m0/s1

> <Precursor_InChIKey>
PYMYPHUHKUWMLA-LMVFSUKVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0528

$$$$
BTM00810
  CDK     09212211122D

 24 25  0  0  1  0  0  0  0  0999 V2000
    4.7833    0.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7878    2.2880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2762    3.6980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0868    3.0380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0889    4.5380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3727    2.2908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6705    3.0430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3818    0.7950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0828    0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6832    0.0489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3101    2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482    3.1815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0229    4.7359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5443    4.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233    6.3947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5866    3.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1071    4.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8705    2.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3532    1.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3104    0.3718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485    1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6739   -0.1328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038    2.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5831    2.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  6  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  1  9  1  0  0  0  0 
  8 10  1  6  0  0  0 
  2 11  1  1  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 12  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O12/c13-3-1-23-12(21,9(18)4(3)14)2-22-11-7(17)5(15)6(16)8(24-11)10(19)20/h3-9,11,13-18,21H,1-2H2,(H,19,20)/t3-,4+,5?,6?,7?,8?,9+,11?,12+/m1/s1

> <InChIKey>
WZZHRQHWOJYREN-CLHVBKNLSA-N

> <SMILES>
O1[C@](O)([C@@H](O)[C@@H](O)[C@@H](C1)O)COC2OC(C(O)=O)C(C(C2O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O12

> <Major_Isotope_Mass>
356.09547607999997

> <ALogP>
-4.2082999999999995

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00810

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Tagatose

> <Precursor_SMILES>
OC[C@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m1/s1

> <Precursor_InChIKey>
LKDRXBCSQODPBY-VANKVMQKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM00811
  CDK     09212211122D

 24 25  0  0  1  0  0  0  0  0999 V2000
   -4.8748   -0.5401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1648    0.2099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6418    0.4718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1648    1.7099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4628    2.4617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8748    2.4499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8773    3.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5748    1.7099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5748    0.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2781    2.4638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6807   -1.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1584   -1.4561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6301   -2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315   -2.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9679   -2.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323   -0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9669    0.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9768    1.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3139    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3154    3.9623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6318    1.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9336    2.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230    0.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197   -0.5613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  6  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  1  9  1  0  0  0  0 
  8 10  1  6  0  0  0 
  2 11  1  1  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 10  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O12/c13-2-12(21)9(18)4(14)3(1-22-12)23-11-7(17)5(15)6(16)8(24-11)10(19)20/h3-9,11,13-18,21H,1-2H2,(H,19,20)/t3-,4+,5?,6?,7?,8?,9+,11?,12+/m1/s1

> <InChIKey>
ULZPUYXROODSNE-CLHVBKNLSA-N

> <SMILES>
O1[C@](O)([C@@H](O)[C@@H](O)[C@@H](C1)OC2OC(C(O)=O)C(C(C2O)O)O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O12

> <Major_Isotope_Mass>
356.09547607999997

> <ALogP>
-4.2082999999999995

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00811

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Tagatose

> <Precursor_SMILES>
OC[C@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m1/s1

> <Precursor_InChIKey>
LKDRXBCSQODPBY-VANKVMQKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM00812
  CDK     09212211122D

 24 25  0  0  1  0  0  0  0  0999 V2000
   -0.6261   -1.8081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9174   -1.0604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3949   -0.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9201    0.4396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2195    1.1890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6315    1.1819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6366    2.6819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6699    0.4442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6725   -1.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9653    1.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4308   -2.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8779    3.4359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5787    2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5785    1.1861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2798    3.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798    2.6863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598    3.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598    4.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6388    5.6771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798    5.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9848    7.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2798    4.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5809    5.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  6  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  1  9  1  0  0  0  0 
  8 10  1  6  0  0  0 
  2 11  1  1  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O12/c13-2-12(21)9(18)7(3(14)1-22-12)23-11-6(17)4(15)5(16)8(24-11)10(19)20/h3-9,11,13-18,21H,1-2H2,(H,19,20)/t3-,4?,5?,6?,7+,8?,9+,11?,12+/m1/s1

> <InChIKey>
YRLGOLFKWYOHQU-WBEFKRCOSA-N

> <SMILES>
O1[C@](O)([C@@H](O)[C@@H](OC2OC(C(O)=O)C(C(C2O)O)O)[C@@H](C1)O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O12

> <Major_Isotope_Mass>
356.09547607999997

> <ALogP>
-4.2082999999999995

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00812

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Tagatose

> <Precursor_SMILES>
OC[C@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m1/s1

> <Precursor_InChIKey>
LKDRXBCSQODPBY-VANKVMQKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM00813
  CDK     09212211122D

 24 25  0  0  1  0  0  0  0  0999 V2000
   -3.7176    2.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4267    3.1575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4670    4.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241    2.4138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1724    3.1683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1210    0.9266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1829    0.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4082    0.1646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7108    0.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3963   -1.3354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3941    4.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8706    4.0392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0827   -2.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7838   -1.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846   -2.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840    0.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4845    0.9046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4740    2.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644    3.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7653    4.6678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    2.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3841    3.1503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0744    0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3714    0.1453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  6  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  1  9  1  0  0  0  0 
  8 10  1  6  0  0  0 
  2 11  1  1  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O12/c13-2-12(21)9(4(15)3(14)1-22-12)24-11-7(18)5(16)6(17)8(23-11)10(19)20/h3-9,11,13-18,21H,1-2H2,(H,19,20)/t3-,4+,5?,6?,7?,8?,9+,11?,12+/m1/s1

> <InChIKey>
XPJLYULZQJCPOL-CLHVBKNLSA-N

> <SMILES>
O1[C@](O)([C@@H](OC2OC(C(O)=O)C(C(C2O)O)O)[C@@H](O)[C@@H](C1)O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O12

> <Major_Isotope_Mass>
356.09547607999997

> <ALogP>
-4.2082999999999995

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00813

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Tagatose

> <Precursor_SMILES>
OC[C@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m1/s1

> <Precursor_InChIKey>
LKDRXBCSQODPBY-VANKVMQKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM00814
  CDK     09212211122D

 16 16  0  0  1  0  0  0  0  0999 V2000
    2.3305    1.0345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405    1.7845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4365    2.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405    3.2845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2575    4.0363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3305    4.0245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3280    5.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6305    3.2845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6305    1.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5246    0.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9531    0.1185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467   -1.5475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690   -1.2900    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4720   -2.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077   -1.5535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  6  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  1  9  1  0  0  0  0 
  8 10  1  6  0  0  0 
  2 11  1  1  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O9S/c7-3-1-14-6(10,5(9)4(3)8)2-15-16(11,12)13/h3-5,7-10H,1-2H2,(H,11,12,13)/t3-,4+,5+,6+/m1/s1

> <InChIKey>
QZHPICOFOAYINV-VANKVMQKSA-N

> <SMILES>
O1[C@](O)([C@@H](O)[C@@H](O)[C@@H](C1)O)COS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O9S

> <Major_Isotope_Mass>
260.02020296399996

> <ALogP>
-2.612400000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00814

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Tagatose

> <Precursor_SMILES>
OC[C@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m1/s1

> <Precursor_InChIKey>
LKDRXBCSQODPBY-VANKVMQKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM00815
  CDK     09212211122D

 16 16  0  0  1  0  0  0  0  0999 V2000
   -2.2612   -1.8740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5512   -1.1240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0281   -0.8620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5512    0.3760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8492    1.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612    1.1160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2637    2.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9612    0.3760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9612   -1.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3355    1.1300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0671   -2.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5448   -2.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9336    1.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369    0.3839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6762   -0.7681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046   -0.7622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  6  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  1  9  1  0  0  0  0 
  8 10  1  6  0  0  0 
  2 11  1  1  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O9S/c7-2-6(10)5(9)4(8)3(1-14-6)15-16(11,12)13/h3-5,7-10H,1-2H2,(H,11,12,13)/t3-,4+,5+,6+/m1/s1

> <InChIKey>
YHUVAAFVFQXOHS-VANKVMQKSA-N

> <SMILES>
O1[C@](O)([C@@H](O)[C@@H](O)[C@@H](C1)OS(O)(=O)=O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O9S

> <Major_Isotope_Mass>
260.020202964

> <ALogP>
-2.612400000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00815

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Tagatose

> <Precursor_SMILES>
OC[C@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m1/s1

> <Precursor_InChIKey>
LKDRXBCSQODPBY-VANKVMQKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM00816
  CDK     09212211122D

 16 16  0  0  1  0  0  0  0  0999 V2000
    0.1615   -4.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1285   -3.3762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6054   -3.1142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1285   -1.8762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4265   -1.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1615   -1.1362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1590    0.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4615   -1.8762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4615   -3.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583   -1.1222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6443   -4.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1221   -5.0422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4543    2.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568    1.1160    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9722   -0.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9336    1.3789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  6  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  1  9  1  0  0  0  0 
  8 10  1  6  0  0  0 
  2 11  1  1  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O9S/c7-2-6(10)5(9)4(3(8)1-14-6)15-16(11,12)13/h3-5,7-10H,1-2H2,(H,11,12,13)/t3-,4+,5+,6+/m1/s1

> <InChIKey>
ZZXRJYQBRYXTKK-VANKVMQKSA-N

> <SMILES>
O1[C@](O)([C@@H](O)[C@@H](OS(O)(=O)=O)[C@@H](C1)O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O9S

> <Major_Isotope_Mass>
260.02020296399996

> <ALogP>
-2.612400000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00816

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Tagatose

> <Precursor_SMILES>
OC[C@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m1/s1

> <Precursor_InChIKey>
LKDRXBCSQODPBY-VANKVMQKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM00817
  CDK     09212211122D

 16 16  0  0  1  0  0  0  0  0999 V2000
   -0.3500    1.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400    0.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4169    0.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400   -0.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2380   -1.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500   -1.2900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3475   -2.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6500    0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467   -1.3040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4559    2.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9336    2.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339   -3.5536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2359   -2.8018    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591   -2.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7209   -4.2106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  6  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  1  9  1  0  0  0  0 
  8 10  1  6  0  0  0 
  2 11  1  1  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  5  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O9S/c7-2-6(10)5(15-16(11,12)13)4(9)3(8)1-14-6/h3-5,7-10H,1-2H2,(H,11,12,13)/t3-,4+,5+,6+/m1/s1

> <InChIKey>
NQJINHYHOHHBKZ-VANKVMQKSA-N

> <SMILES>
O1[C@](O)([C@@H](OS(O)(=O)=O)[C@@H](O)[C@@H](C1)O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O9S

> <Major_Isotope_Mass>
260.02020296399996

> <ALogP>
-2.612400000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00817

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Tagatose

> <Precursor_SMILES>
OC[C@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m1/s1

> <Precursor_InChIKey>
LKDRXBCSQODPBY-VANKVMQKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM00818
  CDK     09212211122D

 35 37  0  0  1  0  0  0  0  0999 V2000
    1.6420    1.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3220    2.3388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9744    1.5843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2760    2.3298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2865    3.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5860    4.5988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8764    3.8538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1734    4.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8846    2.3479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5664    1.5848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5673    0.0848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1861    1.6023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5858    6.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8847    6.8490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3220    3.8288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9766    4.5795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6420    4.5888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6470    6.0888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9420    3.8288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9420    2.3388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2409    1.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    2.3383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2431    4.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6344   10.5921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6358    9.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3374    8.3409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355    8.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9371    6.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2472    6.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5370    6.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8370    6.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5340    8.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300    9.0996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253    9.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2201   10.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  6  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  4 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
  9 12  1  1  0  0  0 
  6 13  1  1  0  0  0 
 13 14  1  0  0  0  0 
  2 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  1  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  1 20  1  0  0  0  0 
 20 21  1  1  0  0  0 
 21 22  1  0  0  0  0 
 19 23  1  6  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 23  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H30O17/c19-1-3-5(21)6(22)10(26)16(31-3)35-17-12(28)9(25)13(4(2-20)32-17)33-18-11(27)7(23)8(24)14(34-18)15(29)30/h3-14,16-28H,1-2H2,(H,29,30)/t3-,4-,5-,6+,7?,8?,9-,10-,11?,12-,13-,14?,16-,17-,18?/m1/s1

> <InChIKey>
SLMNYUYCEBNCNP-RRODRJBBSA-N

> <SMILES>
O1[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)OC3OC(C(O)=O)C(C(C3O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H30O17

> <Major_Isotope_Mass>
518.1482994999999

> <ALogP>
-5.9049999999999985

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00818

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Trehalose

> <Precursor_SMILES>
[H][C@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1

> <Precursor_InChIKey>
HDTRYLNUVZCQOY-LIZSDCNHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
342.1162

$$$$
BTM00819
  CDK     09212211122D

 35 37  0  0  1  0  0  0  0  0999 V2000
    3.9090    5.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2185    6.2838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2133    7.7838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5098    8.5382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8298    7.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1298    8.5382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1298   10.0282    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4309   10.7747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8298   10.7882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5098   10.0282    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2112   10.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8348   12.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4287    7.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7279    8.5378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5089    5.5388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8084    6.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5071    4.0156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8036    3.2613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989    3.2698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9085    4.0148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6094    3.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6091    1.7650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1948    1.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.0345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6062    1.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6006    3.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3046   -0.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005   -1.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0182   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3154   -0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6192   -1.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  6  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  4 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
  9 12  1  1  0  0  0 
  6 13  1  1  0  0  0 
 13 14  1  0  0  0  0 
  2 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  1  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  1 20  1  0  0  0  0 
 20 21  1  1  0  0  0 
 21 22  1  0  0  0  0 
 19 23  1  6  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 22  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H30O17/c19-1-3-5(20)7(22)12(27)17(32-3)35-18-13(28)8(23)6(21)4(33-18)2-31-16-11(26)9(24)10(25)14(34-16)15(29)30/h3-14,16-28H,1-2H2,(H,29,30)/t3-,4-,5-,6-,7+,8+,9?,10?,11?,12-,13-,14?,16?,17-,18-/m1/s1

> <InChIKey>
DAEFNGCBTGKWPN-SLBJCFIXSA-N

> <SMILES>
O1[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)[C@H](O)[C@@H](O)[C@@H]([C@H]1COC3OC(C(O)=O)C(C(C3O)O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H30O17

> <Major_Isotope_Mass>
518.1482994999999

> <ALogP>
-5.9049999999999985

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00819

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Trehalose

> <Precursor_SMILES>
[H][C@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1

> <Precursor_InChIKey>
HDTRYLNUVZCQOY-LIZSDCNHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
342.1162

$$$$
BTM00820
  CDK     09212211122D

 35 37  0  0  1  0  0  0  0  0999 V2000
    1.6335    1.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3135    2.3437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9829    1.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2845    2.3347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2950    3.8529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5945    4.6037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8849    3.8587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1819    4.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8931    2.3529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5749    1.5897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5758    0.0897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1946    1.6072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5943    6.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8932    6.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3135    3.8337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9851    4.5844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6335    4.5937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6385    6.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9335    3.8337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9335    2.3437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2324    1.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316    2.3433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2346    4.5801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1580    6.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8538    6.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8434    4.5627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5599    6.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2549    6.0804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9400    6.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9501    8.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566    9.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2752    9.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2903   10.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5700    8.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8761    9.0492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  6  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  4 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
  9 12  1  1  0  0  0 
  6 13  1  1  0  0  0 
 13 14  1  0  0  0  0 
  2 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  1  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  1 20  1  0  0  0  0 
 20 21  1  1  0  0  0 
 21 22  1  0  0  0  0 
 19 23  1  6  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 18  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H30O17/c19-1-3-5(21)7(23)10(26)16(31-3)35-18-12(28)13(6(22)4(2-20)32-18)33-17-11(27)8(24)9(25)14(34-17)15(29)30/h3-14,16-28H,1-2H2,(H,29,30)/t3-,4-,5-,6-,7+,8?,9?,10-,11?,12-,13+,14?,16-,17?,18-/m1/s1

> <InChIKey>
ZSTCOHAEGJPDMN-NYAFMGBYSA-N

> <SMILES>
O1[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)[C@H](O)[C@@H](OC3OC(C(O)=O)C(C(C3O)O)O)[C@@H]([C@H]1CO)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H30O17

> <Major_Isotope_Mass>
518.1482994999999

> <ALogP>
-5.9049999999999985

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00820

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Trehalose

> <Precursor_SMILES>
[H][C@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1

> <Precursor_InChIKey>
HDTRYLNUVZCQOY-LIZSDCNHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
342.1162

$$$$
BTM00821
  CDK     09212211122D

 35 37  0  0  1  0  0  0  0  0999 V2000
    0.0150    1.7963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3246    2.5645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3194    4.0645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178    4.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2970    4.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6022    4.7919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6125    6.2819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9186    7.0193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3177    7.0508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0075    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3009    7.0597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3331    8.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8959    4.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2002    4.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6149    1.8195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9144    2.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131    0.2963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9097   -0.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049   -0.4495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0146    0.2955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2846   -0.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2848   -1.9543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009   -1.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8034   -2.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5075   -1.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2053   -2.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5138   -0.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2174    0.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2130    1.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5064    2.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5134    4.0577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8215    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1260    2.5296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8072    0.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1011   -0.4753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  6  0  0  0 
  4  3  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  4 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
  9 12  1  6  0  0  0 
  6 13  1  6  0  0  0 
 13 14  1  0  0  0  0 
  2 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  1  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  1 20  1  0  0  0  0 
 20 21  1  1  0  0  0 
 21 22  1  0  0  0  0 
 19 23  1  6  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 16  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H30O17/c19-1-3-5(21)7(23)11(27)16(31-3)35-18-14(9(25)6(22)4(2-20)32-18)34-17-12(28)8(24)10(26)13(33-17)15(29)30/h3-14,16-28H,1-2H2,(H,29,30)/t3-,4-,5-,6-,7+,8?,9+,10?,11-,12?,13?,14-,16-,17?,18-/m1/s1

> <InChIKey>
ZFZQUVUACOSUPO-LXDMCIQPSA-N

> <SMILES>
O1[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)[C@H](OC3OC(C(O)=O)C(C(C3O)O)O)[C@@H](O)[C@@H]([C@H]1CO)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H30O17

> <Major_Isotope_Mass>
518.1482995

> <ALogP>
-5.9049999999999985

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00821

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Trehalose

> <Precursor_SMILES>
[H][C@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1

> <Precursor_InChIKey>
HDTRYLNUVZCQOY-LIZSDCNHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
342.1162

$$$$
BTM00822
  CDK     09212211122D

 27 28  0  0  1  0  0  0  0  0999 V2000
    0.1682    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777    4.0386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4726    5.5386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    6.2930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0890    5.5430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3890    6.2930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3890    7.7830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6901    8.5295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0890    8.5430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7690    7.7830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4704    8.5338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0940   10.0430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6879    5.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9871    6.2926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    3.2936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0676    4.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7663    1.7704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0628    1.0161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4581    1.0246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1677    1.7696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1314    1.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1317   -0.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4540   -0.4754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4311   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4308   -1.2300    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9436    0.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -1.4902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  6  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  4 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
  9 12  1  1  0  0  0 
  6 13  1  1  0  0  0 
 13 14  1  0  0  0  0 
  2 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  1  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  1 20  1  0  0  0  0 
 20 21  1  1  0  0  0 
 21 22  1  0  0  0  0 
 19 23  1  6  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  2  0  0  0  0 
 25 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H22O14S/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1

> <InChIKey>
AJWOGPXMZBTABG-LIZSDCNHSA-N

> <SMILES>
O1[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)[C@H](O)[C@@H](O)[C@@H]([C@H]1COS(O)(=O)=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H22O14S

> <Major_Isotope_Mass>
422.073026384

> <ALogP>
-4.3091

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00822

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Trehalose

> <Precursor_SMILES>
[H][C@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1

> <Precursor_InChIKey>
HDTRYLNUVZCQOY-LIZSDCNHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
342.1162

$$$$
BTM00823
  CDK     09212211122D

 55 59  0  0  0  0  0  0  0  0999 V2000
  -11.2535   -2.4110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0466   -3.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6162   -2.8434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7526   -4.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2527   -4.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5190   -5.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1515   -6.7617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0394   -7.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2073   -9.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5822   -9.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9005  -11.3297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3966  -11.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1627  -12.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4290  -14.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9366  -14.2315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6549  -15.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2955  -16.3408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9580  -16.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0576  -15.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5294  -15.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0148  -17.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1364  -17.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9913  -10.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8667   -9.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0080   -7.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8083   -6.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0309   -7.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8897   -9.1464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3948   -7.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4555   -9.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7387   -7.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0360   -5.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0217   -4.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3748   -7.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522   -6.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2117   -7.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3530   -8.9120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4343   -6.5497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6409   -5.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0628   -4.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2854   -5.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6493   -5.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1910   -6.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982   -7.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0387   -6.2987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4057   -6.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5512   -8.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9189   -9.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3316   -9.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4829  -10.7767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9437   -8.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7246   -9.5308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6252   -6.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9913   -6.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4785   -4.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 14 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 18 22  1  0  0  0  0 
 12 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 10 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
 23 30  1  0  0  0  0 
  8 31  2  0  0  0  0 
 31 32  1  0  0  0  0 
  6 32  2  0  0  0  0 
 32 33  1  0  0  0  0 
 31 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
  4 39  1  0  0  0  0 
 39 40  2  0  0  0  0 
  2 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  2  0  0  0  0 
 39 43  1  0  0  0  0 
 44 38  1  0  0  0  0 
 44 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 47 48  1  0  0  0  0 
 47 49  1  0  0  0  0 
 49 50  1  0  0  0  0 
 49 51  1  0  0  0  0 
 44 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 46 53  1  0  0  0  0 
 53 54  1  0  0  0  0 
 53 55  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C39H50N4O12/c1-7-20-19(6)36(50)43-27(20)14-25-17(4)22(9-11-30(44)45)28(41-25)15-29-23(18(5)24(40-29)13-26-16(3)21(8-2)37(51)42-26)10-12-31(46)54-39-34(49)32(47)33(48)35(55-39)38(52)53/h8,26-27,32-35,39-41,47-49H,2,7,9-15H2,1,3-6H3,(H,42,51)(H,43,50)(H,44,45)(H,52,53)

> <InChIKey>
BHXOMYAMBXHOCB-UHFFFAOYSA-N

> <SMILES>
O=C1NC(CC=2NC(CC=3NC(CC4NC(=O)C(=C4CC)C)=C(C3CCC(=O)O)C)=C(C2C)CCC(=O)OC5OC(C(O)C(O)C5O)C(O)=O)C(=C1C=C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C39H50N4O12

> <Major_Isotope_Mass>
766.34252304

> <ALogP>
2.618000000000004

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00823

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Urobilinogen

> <Precursor_SMILES>
CCC1=C(C)C(=O)NC1CC1=C(C)C(CCC(O)=O)=C(CC2=C(CCC(O)=O)C(C)=C(CC3NC(=O)C(C=C)=C3C)N2)N1

> <Precursor_InChI>
InChI=1S/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,26-27,34-35H,2,7,9-15H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)

> <Precursor_InChIKey>
KSQFFJKKJAEKTB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
590.3104

$$$$
BTM00824
  CDK     09212211122D

 55 59  0  0  0  0  0  0  0  0999 V2000
  -14.9727    2.5181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3728    1.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1379   -0.1494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1318   -1.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4474   -2.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3351   -3.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8662   -3.4241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1293   -4.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6387   -4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0389   -6.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8040   -7.5683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7979   -8.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1134  -10.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5411  -10.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7511   -9.7201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9611  -10.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3889  -10.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5011  -12.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0011  -12.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1189  -13.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7284  -14.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3834  -13.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4308   -8.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5801   -6.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4609   -5.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0364   -6.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9171   -5.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2223   -3.5961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4927   -5.5348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1358   -8.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1326   -5.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4999   -5.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8029   -5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8274   -7.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3048   -8.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7293   -8.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0345   -6.6863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8485   -9.1535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7647   -0.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9141    0.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7948    1.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1000    3.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4697   -1.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3734   -4.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   -5.0068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936   -4.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8955   -2.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0209   -1.5603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303   -2.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8256   -0.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6715   -3.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941   -2.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164   -4.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7392   -3.4925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9163   -5.9567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 14 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 18 22  1  0  0  0  0 
 12 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 10 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
 23 30  1  0  0  0  0 
  8 31  2  0  0  0  0 
 31 32  1  0  0  0  0 
  6 32  2  0  0  0  0 
 32 33  1  0  0  0  0 
 31 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
  4 39  1  0  0  0  0 
 39 40  2  0  0  0  0 
  2 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  2  0  0  0  0 
 39 43  1  0  0  0  0 
 44 29  1  0  0  0  0 
 44 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 47 48  1  0  0  0  0 
 47 49  1  0  0  0  0 
 49 50  1  0  0  0  0 
 49 51  1  0  0  0  0 
 44 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 46 53  1  0  0  0  0 
 53 54  1  0  0  0  0 
 53 55  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C39H50N4O12/c1-7-20-19(6)36(50)43-27(20)14-25-18(5)23(10-12-31(46)54-39-34(49)32(47)33(48)35(55-39)38(52)53)29(41-25)15-28-22(9-11-30(44)45)17(4)24(40-28)13-26-16(3)21(8-2)37(51)42-26/h8,26-27,32-35,39-41,47-49H,2,7,9-15H2,1,3-6H3,(H,42,51)(H,43,50)(H,44,45)(H,52,53)

> <InChIKey>
CSJZONAXFFIKGN-UHFFFAOYSA-N

> <SMILES>
O=C1NC(CC=2NC(CC=3NC(CC4NC(=O)C(=C4CC)C)=C(C3CCC(=O)OC5OC(C(O)C(O)C5O)C(O)=O)C)=C(C2C)CCC(=O)O)C(=C1C=C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C39H50N4O12

> <Major_Isotope_Mass>
766.3425230400001

> <ALogP>
2.618000000000004

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00824

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Urobilinogen

> <Precursor_SMILES>
CCC1=C(C)C(=O)NC1CC1=C(C)C(CCC(O)=O)=C(CC2=C(CCC(O)=O)C(C)=C(CC3NC(=O)C(C=C)=C3C)N2)N1

> <Precursor_InChI>
InChI=1S/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,26-27,34-35H,2,7,9-15H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)

> <Precursor_InChIKey>
KSQFFJKKJAEKTB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
590.3104

$$$$
BTM00825
  CDK     09212211122D

 47 50  0  0  0  0  0  0  0  0999 V2000
   -9.0061   -1.8793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7991   -2.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3687   -2.3117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5051   -3.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0053   -3.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2715   -4.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9041   -6.2301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7919   -7.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9599   -8.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3347   -9.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6530  -10.7981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1492  -10.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9153  -12.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1815  -13.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6891  -13.6999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4075  -15.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0480  -15.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7105  -15.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8101  -14.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2819  -15.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7674  -16.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8889  -17.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7439   -9.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6192   -8.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7605   -7.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5608   -6.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7835   -7.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6422   -8.6147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1474   -6.4971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2081   -9.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4913   -6.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7885   -5.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7742   -3.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1274   -7.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0953   -6.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592   -6.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004   -8.3804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3934   -4.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8153   -4.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0380   -5.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4019   -4.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9435   -6.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6322   -6.3977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2683   -5.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1271   -4.2800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457   -6.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6818   -6.0181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 14 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 18 22  1  0  0  0  0 
 12 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 10 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
 23 30  1  0  0  0  0 
  8 31  2  0  0  0  0 
 31 32  1  0  0  0  0 
  6 32  2  0  0  0  0 
 32 33  1  0  0  0  0 
 31 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
  4 38  1  0  0  0  0 
 38 39  2  0  0  0  0 
  2 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  2  0  0  0  0 
 38 42  1  0  0  0  0 
 43 44  1  0  0  0  0 
 44 45  2  0  0  0  0 
 44 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 47 36  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C35H45N5O7/c1-7-21-20(6)34(46)40-28(21)14-26-19(5)24(10-12-32(42)43)30(38-26)15-29-23(9-11-31(41)36-16-33(44)45)18(4)25(37-29)13-27-17(3)22(8-2)35(47)39-27/h8,27-28,37-38H,2,7,9-16H2,1,3-6H3,(H,36,41)(H,39,47)(H,40,46)(H,42,43)(H,44,45)

> <InChIKey>
YGRQUMVLVXWUBL-UHFFFAOYSA-N

> <SMILES>
O=C1NC(CC=2NC(CC=3NC(CC4NC(=O)C(=C4CC)C)=C(C3CCC(=O)O)C)=C(C2C)CCC(=O)NCC(O)=O)C(=C1C=C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C35H45N5O7

> <Major_Isotope_Mass>
647.33189878

> <ALogP>
3.583599999999998

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00825

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Urobilinogen

> <Precursor_SMILES>
CCC1=C(C)C(=O)NC1CC1=C(C)C(CCC(O)=O)=C(CC2=C(CCC(O)=O)C(C)=C(CC3NC(=O)C(C=C)=C3C)N2)N1

> <Precursor_InChI>
InChI=1S/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,26-27,34-35H,2,7,9-15H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)

> <Precursor_InChIKey>
KSQFFJKKJAEKTB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
590.3104

$$$$
BTM00826
  CDK     09212211122D

 47 50  0  0  0  0  0  0  0  0999 V2000
   -7.5597   -8.8070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2442  -10.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8684  -10.8763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0342  -12.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9219  -13.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4942  -12.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2842  -13.8057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0742  -12.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535  -13.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690  -14.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3370  -15.9575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281  -17.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1718  -18.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6624  -18.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6720  -17.6807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0344  -18.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3426  -17.5795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8649  -19.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3946  -20.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7703  -21.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6393  -22.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9700  -20.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868  -16.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0362  -15.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3311  -14.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6342  -15.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9292  -14.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9210  -13.1701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0061  -17.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5342  -11.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0342  -11.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9164  -10.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520  -10.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615   -8.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3793   -7.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124   -7.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9888   -6.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4939  -12.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2439  -11.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7356  -11.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3451   -9.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1034  -14.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1252  -14.6419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8303  -15.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8384  -16.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5272  -14.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2323  -15.4130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 14 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 18 22  1  0  0  0  0 
 12 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 10 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 23 29  1  0  0  0  0 
  8 30  2  0  0  0  0 
 30 31  1  0  0  0  0 
  6 31  2  0  0  0  0 
 31 32  1  0  0  0  0 
 30 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  2  0  0  0  0 
 35 37  1  0  0  0  0 
  4 38  1  0  0  0  0 
 38 39  2  0  0  0  0 
  2 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  2  0  0  0  0 
 38 42  1  0  0  0  0 
 43 44  1  0  0  0  0 
 44 45  2  0  0  0  0 
 44 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 47 27  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C35H45N5O7/c1-7-21-20(6)34(46)40-28(21)14-26-18(4)23(9-11-31(41)36-16-33(44)45)29(38-26)15-30-24(10-12-32(42)43)19(5)25(37-30)13-27-17(3)22(8-2)35(47)39-27/h8,27-28,37-38H,2,7,9-16H2,1,3-6H3,(H,36,41)(H,39,47)(H,40,46)(H,42,43)(H,44,45)

> <InChIKey>
AGFWXPNHJNZWBC-UHFFFAOYSA-N

> <SMILES>
O=C1NC(CC=2NC(CC=3NC(CC4NC(=O)C(=C4CC)C)=C(C3CCC(=O)NCC(O)=O)C)=C(C2C)CCC(=O)O)C(=C1C=C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C35H45N5O7

> <Major_Isotope_Mass>
647.33189878

> <ALogP>
3.583599999999998

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00826

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Urobilinogen

> <Precursor_SMILES>
CCC1=C(C)C(=O)NC1CC1=C(C)C(CCC(O)=O)=C(CC2=C(CCC(O)=O)C(C)=C(CC3NC(=O)C(C=C)=C3C)N2)N1

> <Precursor_InChI>
InChI=1S/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,26-27,34-35H,2,7,9-15H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)

> <Precursor_InChIKey>
KSQFFJKKJAEKTB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
590.3104

$$$$
BTM00827
  CDK     09212211122D

 22 22  0  0  1  0  0  0  0  0999 V2000
    8.7649    1.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4633    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    1.2182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1720   -0.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    1.9637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8600    3.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    1.2092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5739   -0.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671    1.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9707    1.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396    6.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407    5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415    6.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414    3.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309    1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222   -0.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395    1.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410    1.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    4.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 10  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H18O11/c12-1-3(13)5(15)4(14)2-21-11-8(18)6(16)7(17)9(22-11)10(19)20/h1,3-9,11,13-18H,2H2,(H,19,20)/t3-,4+,5+,6?,7?,8?,9?,11?/m0/s1

> <InChIKey>
ZQOWALGDATTZLI-IBIINKBGSA-N

> <SMILES>
O=C[C@H](O)[C@@H](O)[C@H](O)COC1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H18O11

> <Major_Isotope_Mass>
326.084911396

> <ALogP>
-3.9245999999999985

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00827

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Xylose

> <Precursor_SMILES>
OC[C@@H](O)[C@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m0/s1

> <Precursor_InChIKey>
PYMYPHUHKUWMLA-VPENINKCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0528

$$$$
BTM00828
  CDK     09212211122D

 22 22  0  0  1  0  0  0  0  0999 V2000
   -3.8925   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -0.4755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2997   -1.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    1.0245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9081    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.7789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3152    3.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084    1.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -0.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    4.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    1.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    3.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    5.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    6.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    6.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    7.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    5.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    6.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H18O11/c12-1-3(14)5(15)4(2-13)21-11-8(18)6(16)7(17)9(22-11)10(19)20/h1,3-9,11,13-18H,2H2,(H,19,20)/t3-,4+,5+,6?,7?,8?,9?,11?/m0/s1

> <InChIKey>
QMOUIIQCABQVBO-IBIINKBGSA-N

> <SMILES>
O=C[C@H](O)[C@@H](O)[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H18O11

> <Major_Isotope_Mass>
326.084911396

> <ALogP>
-3.9245999999999985

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00828

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Xylose

> <Precursor_SMILES>
OC[C@@H](O)[C@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m0/s1

> <Precursor_InChIKey>
PYMYPHUHKUWMLA-VPENINKCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0528

$$$$
BTM00829
  CDK     09212211122D

 22 22  0  0  1  0  0  0  0  0999 V2000
   -1.2997   -2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -1.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -0.4666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2880    0.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3152    1.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.4755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9081    0.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    2.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    0.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    4.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    4.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    6.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    4.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  6  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H18O11/c12-1-3(14)8(4(15)2-13)21-11-7(18)5(16)6(17)9(22-11)10(19)20/h1,3-9,11,13-18H,2H2,(H,19,20)/t3-,4+,5?,6?,7?,8+,9?,11?/m0/s1

> <InChIKey>
SMVMLWBJOZPYKH-WGCNQAGBSA-N

> <SMILES>
O=C[C@H](O)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H18O11

> <Major_Isotope_Mass>
326.084911396

> <ALogP>
-3.9245999999999985

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00829

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Xylose

> <Precursor_SMILES>
OC[C@@H](O)[C@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m0/s1

> <Precursor_InChIKey>
PYMYPHUHKUWMLA-VPENINKCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0528

$$$$
BTM00830
  CDK     09212211122D

 22 22  0  0  1  0  0  0  0  0999 V2000
   -0.0032   -0.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084    1.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.7789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3152    3.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    1.0245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9081    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -0.4755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2997   -1.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    4.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    1.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    3.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    5.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    6.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    6.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    7.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    5.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    6.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  4  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H18O11/c12-1-3(14)5(15)4(2-13)21-11-8(18)6(16)7(17)9(22-11)10(19)20/h2-9,11-12,14-18H,1H2,(H,19,20)/t3-,4+,5+,6?,7?,8?,9?,11?/m1/s1

> <InChIKey>
CXXAVRBGWUSLRR-NDUBUUGFSA-N

> <SMILES>
O=C[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@@H](O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H18O11

> <Major_Isotope_Mass>
326.084911396

> <ALogP>
-3.9245999999999985

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00830

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Xylose

> <Precursor_SMILES>
OC[C@@H](O)[C@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m0/s1

> <Precursor_InChIKey>
PYMYPHUHKUWMLA-VPENINKCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0528

$$$$
BTM00831
  CDK     09212211122D

 14 13  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H10O8S/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H,10,11,12)/t3-,4+,5+/m0/s1

> <InChIKey>
NLCVUFRIZZGXLX-VPENINKCSA-N

> <SMILES>
O=C[C@H](O)[C@@H](O)[C@H](O)COS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H10O8S

> <Major_Isotope_Mass>
230.00963828

> <ALogP>
-2.3287

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00831

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Xylose

> <Precursor_SMILES>
OC[C@@H](O)[C@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m0/s1

> <Precursor_InChIKey>
PYMYPHUHKUWMLA-VPENINKCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0528

$$$$
BTM00832
  CDK     09212211122D

 14 13  0  0  1  0  0  0  0  0999 V2000
    9.0933   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4952   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H10O8S/c6-1-3(8)5(9)4(2-7)13-14(10,11)12/h1,3-5,7-9H,2H2,(H,10,11,12)/t3-,4+,5+/m0/s1

> <InChIKey>
OFQNFMDLVCBAQR-VPENINKCSA-N

> <SMILES>
O=C[C@H](O)[C@@H](O)[C@H](OS(O)(=O)=O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H10O8S

> <Major_Isotope_Mass>
230.00963828

> <ALogP>
-2.3287

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00832

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Xylose

> <Precursor_SMILES>
OC[C@@H](O)[C@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m0/s1

> <Precursor_InChIKey>
PYMYPHUHKUWMLA-VPENINKCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0528

$$$$
BTM00833
  CDK     09212211122D

 14 13  0  0  1  0  0  0  0  0999 V2000
    7.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209    0.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -1.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H10O8S/c6-1-3(8)5(4(9)2-7)13-14(10,11)12/h1,3-5,7-9H,2H2,(H,10,11,12)/t3-,4+,5+/m0/s1

> <InChIKey>
WPNDTOYBGQADII-VPENINKCSA-N

> <SMILES>
O=C[C@H](O)[C@@H](OS(O)(=O)=O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H10O8S

> <Major_Isotope_Mass>
230.00963828

> <ALogP>
-2.3287

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00833

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Xylose

> <Precursor_SMILES>
OC[C@@H](O)[C@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m0/s1

> <Precursor_InChIKey>
PYMYPHUHKUWMLA-VPENINKCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0528

$$$$
BTM00834
  CDK     09212211122D

 14 13  0  0  1  0  0  0  0  0999 V2000
    2.5981   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4952   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12  4  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H10O8S/c6-1-3(8)5(9)4(2-7)13-14(10,11)12/h2-6,8-9H,1H2,(H,10,11,12)/t3-,4+,5+/m1/s1

> <InChIKey>
FLWSGDLRFPYUMF-WISUUJSJSA-N

> <SMILES>
O=C[C@H](OS(O)(=O)=O)[C@@H](O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H10O8S

> <Major_Isotope_Mass>
230.00963828

> <ALogP>
-2.3287

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00834

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Xylose

> <Precursor_SMILES>
OC[C@@H](O)[C@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m0/s1

> <Precursor_InChIKey>
PYMYPHUHKUWMLA-VPENINKCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0528

$$$$
BTM00835
  CDK     09212211122D

 22 22  0  0  1  0  0  0  0  0999 V2000
    3.5739   -0.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    1.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    1.9637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8600    3.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    1.2182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1720   -0.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4633    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7649    1.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671    1.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9707    1.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396    6.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407    5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415    6.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414    3.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309    1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222   -0.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395    1.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410    1.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    4.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 10  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H18O11/c12-1-3(13)5(15)4(14)2-21-11-8(18)6(16)7(17)9(22-11)10(19)20/h3,5-9,11-13,15-18H,1-2H2,(H,19,20)/t3-,5+,6?,7?,8?,9?,11?/m1/s1

> <InChIKey>
KMIKNEMDTAAOAM-FEIVLSCASA-N

> <SMILES>
O=C([C@@H](O)[C@H](O)CO)COC1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H18O11

> <Major_Isotope_Mass>
326.084911396

> <ALogP>
-4.1474

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00835

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Xylulose

> <Precursor_SMILES>
OC[C@@H](O)[C@H](O)C(=O)CO

> <Precursor_InChI>
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5+/m1/s1

> <Precursor_InChIKey>
ZAQJHHRNXZUBTE-WUJLRWPWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0528

$$$$
BTM00836
  CDK     09212211122D

 22 22  0  0  1  0  0  0  0  0999 V2000
    6.1720   -0.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    1.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    1.9637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8600    3.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    1.2092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5739   -0.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671    1.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9707    1.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4633    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7649    1.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396    6.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407    5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415    6.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414    3.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309    1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222   -0.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395    1.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410    1.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    4.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H18O11/c12-1-3(13)5(15)4(14)2-21-11-8(18)6(16)7(17)9(22-11)10(19)20/h4-9,11-12,14-18H,1-2H2,(H,19,20)/t4-,5-,6?,7?,8?,9?,11?/m1/s1

> <InChIKey>
NECXHUUAUJKNCF-HTBXGXEYSA-N

> <SMILES>
O=C([C@@H](O)[C@H](O)COC1OC(C(O)=O)C(C(C1O)O)O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H18O11

> <Major_Isotope_Mass>
326.084911396

> <ALogP>
-4.1474

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00836

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Xylulose

> <Precursor_SMILES>
OC[C@@H](O)[C@H](O)C(=O)CO

> <Precursor_InChI>
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5+/m1/s1

> <Precursor_InChIKey>
ZAQJHHRNXZUBTE-WUJLRWPWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0528

$$$$
BTM00837
  CDK     09212211122D

 22 22  0  0  1  0  0  0  0  0999 V2000
   -1.2997   -1.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    1.0245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9081    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.7789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3152    3.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084    1.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -0.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    4.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    1.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    3.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    5.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    6.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    6.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    7.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    5.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    6.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  6  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H18O11/c12-1-3(14)5(15)4(2-13)21-11-8(18)6(16)7(17)9(22-11)10(19)20/h4-9,11-13,15-18H,1-2H2,(H,19,20)/t4-,5-,6?,7?,8?,9?,11?/m1/s1

> <InChIKey>
CEJKSSJZHGVCOO-HTBXGXEYSA-N

> <SMILES>
O=C([C@@H](O)[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)CO)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H18O11

> <Major_Isotope_Mass>
326.084911396

> <ALogP>
-4.1474

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00837

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Xylulose

> <Precursor_SMILES>
OC[C@@H](O)[C@H](O)C(=O)CO

> <Precursor_InChI>
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5+/m1/s1

> <Precursor_InChIKey>
ZAQJHHRNXZUBTE-WUJLRWPWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0528

$$$$
BTM00838
  CDK     09212211122D

 22 22  0  0  1  0  0  0  0  0999 V2000
    1.2880    0.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -0.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3152    1.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.4755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9081    0.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -1.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997   -2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    2.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    0.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    4.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    4.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    6.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    4.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  4  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H18O11/c12-1-3(14)8(4(15)2-13)21-11-7(18)5(16)6(17)9(22-11)10(19)20/h3,5-9,11-14,16-18H,1-2H2,(H,19,20)/t3-,5?,6?,7?,8+,9?,11?/m1/s1

> <InChIKey>
OILVYPCUEXXPPZ-VYXJXWQVSA-N

> <SMILES>
O=C([C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@H](O)CO)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H18O11

> <Major_Isotope_Mass>
326.084911396

> <ALogP>
-4.1474

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00838

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Xylulose

> <Precursor_SMILES>
OC[C@@H](O)[C@H](O)C(=O)CO

> <Precursor_InChI>
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5+/m1/s1

> <Precursor_InChIKey>
ZAQJHHRNXZUBTE-WUJLRWPWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0528

$$$$
BTM00839
  CDK     09212211122D

 14 13  0  0  1  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H10O8S/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3,5-7,9H,1-2H2,(H,10,11,12)/t3-,5+/m1/s1

> <InChIKey>
QIBDWAFOXBFTCZ-WUJLRWPWSA-N

> <SMILES>
O=C([C@@H](O)[C@H](O)CO)COS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H10O8S

> <Major_Isotope_Mass>
230.00963828

> <ALogP>
-2.5515000000000008

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00839

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Xylulose

> <Precursor_SMILES>
OC[C@@H](O)[C@H](O)C(=O)CO

> <Precursor_InChI>
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5+/m1/s1

> <Precursor_InChIKey>
ZAQJHHRNXZUBTE-WUJLRWPWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0528

$$$$
BTM00840
  CDK     09212211122D

 14 13  0  0  1  0  0  0  0  0999 V2000
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H10O8S/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H,10,11,12)/t4-,5-/m1/s1

> <InChIKey>
TVEVWUSYMQDDES-RFZPGFLSSA-N

> <SMILES>
O=C([C@@H](O)[C@H](O)COS(O)(=O)=O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H10O8S

> <Major_Isotope_Mass>
230.00963828

> <ALogP>
-2.5515000000000008

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00840

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Xylulose

> <Precursor_SMILES>
OC[C@@H](O)[C@H](O)C(=O)CO

> <Precursor_InChI>
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5+/m1/s1

> <Precursor_InChIKey>
ZAQJHHRNXZUBTE-WUJLRWPWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0528

$$$$
BTM00841
  CDK     09212211122D

 14 13  0  0  1  0  0  0  0  0999 V2000
    6.4952   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H10O8S/c6-1-3(8)5(9)4(2-7)13-14(10,11)12/h4-7,9H,1-2H2,(H,10,11,12)/t4-,5-/m1/s1

> <InChIKey>
QEBSGKWTOZPIFR-RFZPGFLSSA-N

> <SMILES>
O=C([C@@H](O)[C@H](OS(O)(=O)=O)CO)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H10O8S

> <Major_Isotope_Mass>
230.00963828

> <ALogP>
-2.5515000000000008

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00841

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Xylulose

> <Precursor_SMILES>
OC[C@@H](O)[C@H](O)C(=O)CO

> <Precursor_InChI>
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5+/m1/s1

> <Precursor_InChIKey>
ZAQJHHRNXZUBTE-WUJLRWPWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0528

$$$$
BTM00842
  CDK     09212211122D

 14 13  0  0  1  0  0  0  0  0999 V2000
    2.5981   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7092   -1.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734    0.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12  4  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H10O8S/c6-1-3(8)5(4(9)2-7)13-14(10,11)12/h3,5-8H,1-2H2,(H,10,11,12)/t3-,5+/m1/s1

> <InChIKey>
LLKJVRMWZRBTHL-WUJLRWPWSA-N

> <SMILES>
O=C([C@@H](OS(O)(=O)=O)[C@H](O)CO)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H10O8S

> <Major_Isotope_Mass>
230.00963828

> <ALogP>
-2.5515000000000008

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00842

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Xylulose

> <Precursor_SMILES>
OC[C@@H](O)[C@H](O)C(=O)CO

> <Precursor_InChI>
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5+/m1/s1

> <Precursor_InChIKey>
ZAQJHHRNXZUBTE-WUJLRWPWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0528

$$$$
BTM00843
  CDK     09212211122D

 19 19  0  0  1  0  0  0  0  0999 V2000
   -1.6254    0.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9270    1.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2235    0.4648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9322    2.7192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6358    3.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2338    3.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5303    2.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2745   -1.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9756   -1.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235   -1.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9759    0.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237    1.2100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3341    2.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9562    3.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571    4.9732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2744    2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5759    3.4557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2662    1.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632    0.4507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13  5  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H16O9/c1-2-3(8(14)15)18-10-6(13)4(11)5(12)7(19-10)9(16)17/h3-7,10-13H,2H2,1H3,(H,14,15)(H,16,17)/t3-,4?,5?,6?,7?,10?/m0/s1

> <InChIKey>
DKIKASFWBVYGMH-JWZGEMOWSA-N

> <SMILES>
O=C(O)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)CC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H16O9

> <Major_Isotope_Mass>
280.079432092

> <ALogP>
-2.7385999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00843

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
DL-2-Hydroxybutyric acid

> <Precursor_SMILES>
CCC(O)C(O)=O

> <Precursor_InChI>
InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1

> <Precursor_InChIKey>
AFENDNXGAFYKQO-VKHMYHEASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
104.0473

$$$$
BTM00844
  CDK     09212211122D

 19 19  0  0  1  0  0  0  0  0999 V2000
    2.9154    2.3319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205    0.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6241    0.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2222    0.0864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2273   -1.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5186    0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8202    0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225    0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3120    2.3411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875    3.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779    2.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5749    3.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861    0.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5876    0.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9679    0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688   -1.4220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873    4.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2862    5.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3119    5.3418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  8  3  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H16O9/c1-2-3(11)9(17)19-10-6(14)4(12)5(13)7(18-10)8(15)16/h3-7,10-14H,2H2,1H3,(H,15,16)/t3-,4?,5?,6?,7?,10?/m0/s1

> <InChIKey>
ZVSHVYNQFIGGNL-JWZGEMOWSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)[C@@H](O)CC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H16O9

> <Major_Isotope_Mass>
280.079432092

> <ALogP>
-2.8961

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00844

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
DL-2-Hydroxybutyric acid

> <Precursor_SMILES>
CCC(O)C(O)=O

> <Precursor_InChI>
InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1

> <Precursor_InChIKey>
AFENDNXGAFYKQO-VKHMYHEASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
104.0473

$$$$
BTM00845
  CDK     09212211122D

 11 10  0  0  1  0  0  0  0  0999 V2000
    0.6941    2.7022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6941    1.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6050    0.4522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931    0.4522    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2921    1.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931   -1.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2921   -1.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8902    1.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5912    0.4522    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6270   -0.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5554   -0.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  2  0  0  0  0 
  9  5  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C4H8O6S/c1-2-3(4(5)6)10-11(7,8)9/h3H,2H2,1H3,(H,5,6)(H,7,8,9)/t3-/m0/s1

> <InChIKey>
OLPVLQPFAMLQQB-VKHMYHEASA-N

> <SMILES>
O=C(O)[C@@H](OS(O)(=O)=O)CC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C4H8O6S

> <Major_Isotope_Mass>
184.00415897599999

> <ALogP>
-1.1426999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00845

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
DL-2-Hydroxybutyric acid

> <Precursor_SMILES>
CCC(O)C(O)=O

> <Precursor_InChI>
InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1

> <Precursor_InChIKey>
AFENDNXGAFYKQO-VKHMYHEASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
104.0473

$$$$
BTM00846
  CDK     09212211122D

 11 10  0  0  1  0  0  0  0  0999 V2000
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H11NO4/c1-2-4(8)6(11)7-3-5(9)10/h4,8H,2-3H2,1H3,(H,7,11)(H,9,10)/t4-/m0/s1

> <InChIKey>
PHZVPQCRLDLLDP-BYPYZUCNSA-N

> <SMILES>
O=C([C@@H](O)CC)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H11NO4

> <Major_Isotope_Mass>
161.068807832

> <ALogP>
-1.9305000000000008

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00846

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
DL-2-Hydroxybutyric acid

> <Precursor_SMILES>
CCC(O)C(O)=O

> <Precursor_InChI>
InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1

> <Precursor_InChIKey>
AFENDNXGAFYKQO-VKHMYHEASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
104.0473

$$$$
BTM00847
  CDK     09212211122D

 24 24  0  0  1  0  0  0  0  0999 V2000
    9.4118    2.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1154    1.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8137    2.3476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8086    3.8476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5173    1.5932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5225    0.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2157    2.3387    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2105    3.8387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192    1.5842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9244    0.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176    2.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212    1.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891    6.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902    6.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910    6.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904    4.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909    3.8389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9804    2.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708    1.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717    0.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5890    2.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8905    1.5932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5808    3.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8778    4.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 12  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O12/c13-1-3(14)5(16)6(17)4(15)2-23-12-9(20)7(18)8(19)10(24-12)11(21)22/h1,3-10,12,14-20H,2H2,(H,21,22)/t3-,4+,5+,6+,7?,8?,9?,10?,12?/m1/s1

> <InChIKey>
NBTUEARNKVTGKY-HLPBZSIASA-N

> <SMILES>
O=C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)COC1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O12

> <Major_Isotope_Mass>
356.09547607999997

> <ALogP>
-4.435299999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00847

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
DL-Glucose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m1/s1

> <Precursor_InChIKey>
GZCGUPFRVQAUEE-VANKVMQKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM00848
  CDK     09212211122D

 24 24  0  0  1  0  0  0  0  0999 V2000
    8.7649    1.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4633    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    1.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1720   -0.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    1.9637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8600    3.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    1.2092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5739   -0.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671    1.9547    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9707    1.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584    4.2092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396    6.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407    5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415    6.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414    3.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309    1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222   -0.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395    1.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410    1.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    4.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 10  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O12/c13-1-3(15)5(16)6(17)4(2-14)23-12-9(20)7(18)8(19)10(24-12)11(21)22/h1,3-10,12,14-20H,2H2,(H,21,22)/t3-,4+,5+,6+,7?,8?,9?,10?,12?/m1/s1

> <InChIKey>
SJGDDHAPVCRHSR-HLPBZSIASA-N

> <SMILES>
O=C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O12

> <Major_Isotope_Mass>
356.09547607999997

> <ALogP>
-4.435299999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00848

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
DL-Glucose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m1/s1

> <Precursor_InChIKey>
GZCGUPFRVQAUEE-VANKVMQKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM00849
  CDK     09212211122D

 24 24  0  0  1  0  0  0  0  0999 V2000
   -6.1759    3.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8795    4.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5778    3.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5727    2.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814    4.5920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2866    6.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798    3.8465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3167    4.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746    2.3465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3270    1.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2710    1.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2659    0.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2270   -0.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    0.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289   -0.6633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9283    1.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288    2.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183    3.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087    4.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096    6.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2268    3.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5284    4.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2187    2.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5157    1.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  8  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O12/c13-1-3(15)5(17)9(4(16)2-14)23-12-8(20)6(18)7(19)10(24-12)11(21)22/h1,3-10,12,14-20H,2H2,(H,21,22)/t3-,4+,5+,6?,7?,8?,9+,10?,12?/m1/s1

> <InChIKey>
PNTVHTLNMIMGQX-MHRIEUPQSA-N

> <SMILES>
O=C[C@@H](O)[C@H](O)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O12

> <Major_Isotope_Mass>
356.09547607999997

> <ALogP>
-4.435299999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00849

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
DL-Glucose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m1/s1

> <Precursor_InChIKey>
GZCGUPFRVQAUEE-VANKVMQKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM00850
  CDK     09212211122D

 24 24  0  0  1  0  0  0  0  0999 V2000
    1.2984   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897   -0.4755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8861    0.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    0.2700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2829    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -0.4845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0032   -1.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3152    1.7610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    0.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974    2.5240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4982    1.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4980    0.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2807    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993    4.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043    6.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    4.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  6  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O12/c13-1-3(15)5(17)9(4(16)2-14)23-12-8(20)6(18)7(19)10(24-12)11(21)22/h2-10,12-13,15-20H,1H2,(H,21,22)/t3-,4+,5-,6?,7?,8?,9-,10?,12?/m0/s1

> <InChIKey>
VOOMBBMCNCESRX-GVLLQZAYSA-N

> <SMILES>
O=C[C@@H](O)[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@@H](O)[C@@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O12

> <Major_Isotope_Mass>
356.09547607999997

> <ALogP>
-4.435299999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00850

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
DL-Glucose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m1/s1

> <Precursor_InChIKey>
GZCGUPFRVQAUEE-VANKVMQKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM00851
  CDK     09212211122D

 24 24  0  0  1  0  0  0  0  0999 V2000
    3.5584    4.2092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671    1.9547    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9707    1.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    1.2092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5739   -0.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    1.9637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8600    3.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    1.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1720   -0.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4633    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7649    1.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396    6.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407    5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415    6.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414    3.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309    1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222   -0.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395    1.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410    1.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    4.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  4  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O12/c13-1-3(15)5(16)6(17)4(2-14)23-12-9(20)7(18)8(19)10(24-12)11(21)22/h2-10,12-13,15-20H,1H2,(H,21,22)/t3-,4+,5-,6-,7?,8?,9?,10?,12?/m0/s1

> <InChIKey>
SYZNAVOGLCTGII-XVDLTWHDSA-N

> <SMILES>
O=C[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@H](O)[C@@H](O)[C@@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O12

> <Major_Isotope_Mass>
356.09547607999997

> <ALogP>
-4.435299999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00851

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
DL-Glucose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m1/s1

> <Precursor_InChIKey>
GZCGUPFRVQAUEE-VANKVMQKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM00852
  CDK     09212211122D

 16 15  0  0  1  0  0  0  0  0999 V2000
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O9S/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H,12,13,14)/t3-,4+,5+,6+/m1/s1

> <InChIKey>
BCUVLMCXSDWQQC-VANKVMQKSA-N

> <SMILES>
O=C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)COS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O9S

> <Major_Isotope_Mass>
260.02020296399996

> <ALogP>
-2.8394

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00852

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
DL-Glucose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m1/s1

> <Precursor_InChIKey>
GZCGUPFRVQAUEE-VANKVMQKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM00853
  CDK     09212211122D

 16 15  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O9S/c7-1-3(9)5(10)6(11)4(2-8)15-16(12,13)14/h1,3-6,8-11H,2H2,(H,12,13,14)/t3-,4+,5+,6+/m1/s1

> <InChIKey>
HEUQFJVRQUKLJP-VANKVMQKSA-N

> <SMILES>
O=C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](OS(O)(=O)=O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O9S

> <Major_Isotope_Mass>
260.02020296399996

> <ALogP>
-2.8394

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00853

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
DL-Glucose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m1/s1

> <Precursor_InChIKey>
GZCGUPFRVQAUEE-VANKVMQKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM00854
  CDK     09212211122D

 16 15  0  0  1  0  0  0  0  0999 V2000
    9.0933    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4952   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    2.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850    0.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209   -1.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O9S/c7-1-3(9)5(11)6(4(10)2-8)15-16(12,13)14/h1,3-6,8-11H,2H2,(H,12,13,14)/t3-,4+,5+,6+/m1/s1

> <InChIKey>
ACRPXCXKILJIJN-VANKVMQKSA-N

> <SMILES>
O=C[C@@H](O)[C@H](O)[C@@H](OS(O)(=O)=O)[C@@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O9S

> <Major_Isotope_Mass>
260.02020296399996

> <ALogP>
-2.8394

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00854

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
DL-Glucose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m1/s1

> <Precursor_InChIKey>
GZCGUPFRVQAUEE-VANKVMQKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM00855
  CDK     09212211122D

 16 15  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -1.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209   -3.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O9S/c7-1-3(9)5(11)6(4(10)2-8)15-16(12,13)14/h2-7,9-11H,1H2,(H,12,13,14)/t3-,4+,5-,6-/m0/s1

> <InChIKey>
XBAAKGHPVXQWEM-FSIIMWSLSA-N

> <SMILES>
O=C[C@@H](O)[C@H](OS(O)(=O)=O)[C@@H](O)[C@@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O9S

> <Major_Isotope_Mass>
260.02020296399996

> <ALogP>
-2.8394

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00855

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
DL-Glucose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m1/s1

> <Precursor_InChIKey>
GZCGUPFRVQAUEE-VANKVMQKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM00856
  CDK     09212211122D

 16 15  0  0  1  0  0  0  0  0999 V2000
    7.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  4  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O9S/c7-1-3(9)5(10)6(11)4(2-8)15-16(12,13)14/h2-7,9-11H,1H2,(H,12,13,14)/t3-,4+,5-,6-/m0/s1

> <InChIKey>
SZEJJURKOHIFBI-FSIIMWSLSA-N

> <SMILES>
O=C[C@@H](OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O9S

> <Major_Isotope_Mass>
260.020202964

> <ALogP>
-2.8394

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00856

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
DL-Glucose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m1/s1

> <Precursor_InChIKey>
GZCGUPFRVQAUEE-VANKVMQKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM00857
  CDK     09212211122D

 24 24  0  0  1  0  0  0  0  0999 V2000
    0.3167    4.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798    3.8465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2814    4.5920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2866    6.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5778    3.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5727    2.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8795    4.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1759    3.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746    2.3465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3270    1.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2710    1.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2659    0.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2270   -0.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    0.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289   -0.6633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9283    1.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288    2.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183    3.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087    4.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096    6.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2268    3.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5284    4.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2187    2.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5157    1.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  1  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H22O12/c13-1-3(15)5(17)9(4(16)2-14)23-12-8(20)6(18)7(19)10(24-12)11(21)22/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4-,5-,6?,7?,8?,9-,10?,12?/m0/s1

> <InChIKey>
OHTNMYPJEDXEKA-CZJLBGRCSA-N

> <SMILES>
O([C@H]([C@@H](O)[C@@H](O)CO)[C@@H](O)CO)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H22O12

> <Major_Isotope_Mass>
358.11112614399997

> <ALogP>
-4.584899999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00857

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
DL-Mannitol

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m0/s1

> <Precursor_InChIKey>
FBPFZTCFMRRESA-BXKVDMCESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.0790

$$$$
BTM00858
  CDK     09212211122D

 24 24  0  0  1  0  0  0  0  0999 V2000
    4.2105    3.8387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2157    2.3387    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5173    1.5932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5225    0.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8137    2.3476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8086    3.8476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1154    1.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4118    2.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192    1.5842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9244    0.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176    2.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212    1.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891    6.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902    6.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910    6.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904    4.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909    3.8389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9804    2.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708    1.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717    0.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5890    2.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8905    1.5932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5808    3.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8778    4.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 12  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H22O12/c13-1-3(14)5(16)6(17)4(15)2-23-12-9(20)7(18)8(19)10(24-12)11(21)22/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4-,5-,6-,7?,8?,9?,10?,12?/m0/s1

> <InChIKey>
ITKVPEKYGFDVPF-RNMMNMBCSA-N

> <SMILES>
O[C@H]([C@@H](O)[C@@H](O)CO)[C@@H](O)COC1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H22O12

> <Major_Isotope_Mass>
358.11112614399997

> <ALogP>
-4.584899999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00858

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
DL-Mannitol

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m0/s1

> <Precursor_InChIKey>
FBPFZTCFMRRESA-BXKVDMCESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.0790

$$$$
BTM00859
  CDK     09212211122D

 24 24  0  0  1  0  0  0  0  0999 V2000
    3.5739   -0.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    1.2092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8652    1.9637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8600    3.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    1.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1720   -0.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4633    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7649    1.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671    1.9547    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9707    1.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584    4.2092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396    6.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407    5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415    6.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414    3.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309    1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222   -0.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395    1.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410    1.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    4.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 10  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H22O12/c13-1-3(15)5(16)6(17)4(2-14)23-12-9(20)7(18)8(19)10(24-12)11(21)22/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4-,5-,6-,7?,8?,9?,10?,12?/m0/s1

> <InChIKey>
OCJBPOSXCXOOOX-RNMMNMBCSA-N

> <SMILES>
O[C@H]([C@@H](O)[C@@H](O)CO)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H22O12

> <Major_Isotope_Mass>
358.11112614399997

> <ALogP>
-4.584899999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00859

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
DL-Mannitol

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m0/s1

> <Precursor_InChIKey>
FBPFZTCFMRRESA-BXKVDMCESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.0790

$$$$
BTM00860
  CDK     09212211122D

 16 15  0  0  1  0  0  0  0  0999 V2000
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H14O9S/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H,12,13,14)/t3-,4-,5-,6-/m0/s1

> <InChIKey>
JNVOBTXGBVNCGD-BXKVDMCESA-N

> <SMILES>
O[C@H]([C@@H](O)[C@@H](O)CO)[C@@H](O)COS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H14O9S

> <Major_Isotope_Mass>
262.035853028

> <ALogP>
-2.9890000000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00860

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
DL-Mannitol

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m0/s1

> <Precursor_InChIKey>
FBPFZTCFMRRESA-BXKVDMCESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.0790

$$$$
BTM00861
  CDK     09212211122D

 16 15  0  0  1  0  0  0  0  0999 V2000
    3.8971   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    2.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4952   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850    0.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209   -1.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H14O9S/c7-1-3(9)5(11)6(4(10)2-8)15-16(12,13)14/h3-11H,1-2H2,(H,12,13,14)/t3-,4-,5-,6-/m0/s1

> <InChIKey>
LDNMCMXCEWXJEF-BXKVDMCESA-N

> <SMILES>
O([C@H]([C@@H](O)[C@@H](O)CO)[C@@H](O)CO)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H14O9S

> <Major_Isotope_Mass>
262.035853028

> <ALogP>
-2.9890000000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00861

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
DL-Mannitol

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m0/s1

> <Precursor_InChIKey>
FBPFZTCFMRRESA-BXKVDMCESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.0790

$$$$
BTM00862
  CDK     09212211122D

 16 15  0  0  1  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H14O9S/c7-1-3(9)5(10)6(11)4(2-8)15-16(12,13)14/h3-11H,1-2H2,(H,12,13,14)/t3-,4-,5-,6-/m0/s1

> <InChIKey>
NLBOJNGOBPPHJS-BXKVDMCESA-N

> <SMILES>
O[C@H]([C@@H](O)[C@@H](O)CO)[C@@H](OS(O)(=O)=O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H14O9S

> <Major_Isotope_Mass>
262.035853028

> <ALogP>
-2.9890000000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00862

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
DL-Mannitol

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m0/s1

> <Precursor_InChIKey>
FBPFZTCFMRRESA-BXKVDMCESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.0790

$$$$
BTM00863
  CDK     09212211122D

 22 22  0  0  1  0  0  0  0  0999 V2000
   -1.3100   -2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204    0.2790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8025   -1.1288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343    4.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559    0.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4802    4.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811    4.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1808    2.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822    4.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364    7.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822    7.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871    8.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832    7.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  5 10  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  9  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O10/c1-12(20,4-5(13)14)2-3-21-11-8(17)6(15)7(16)9(22-11)10(18)19/h6-9,11,15-17,20H,2-4H2,1H3,(H,13,14)(H,18,19)/t6?,7?,8?,9?,11?,12-/m0/s1

> <InChIKey>
OHCJUNMCTDKUOV-YGULTAHOSA-N

> <SMILES>
O=C(O)C[C@@](O)(CCOC1OC(C(O)=O)C(C(C1O)O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O10

> <Major_Isotope_Mass>
324.10564683999996

> <ALogP>
-2.8921000000000006

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00863

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
DL-Mevalonic acid

> <Precursor_SMILES>
CC(O)(CCO)CC(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/t6-/m0/s1

> <Precursor_InChIKey>
KJTLQQUUPVSXIM-LURJTMIESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
148.0735

$$$$
BTM00864
  CDK     09212211122D

 22 22  0  0  1  0  0  0  0  0999 V2000
    1.6358   -0.1698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6756   -1.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8025   -1.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204    0.3409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3255    1.8409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168   -0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116   -1.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -2.6681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559    0.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8898    1.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896    0.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    2.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2909    1.8454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291    2.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291    4.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277    4.8361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2909    4.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2959    6.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    4.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8920    4.8318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  5 10  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  6  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O10/c1-12(2-3-13,4-5(14)15)22-11-8(18)6(16)7(17)9(21-11)10(19)20/h6-9,11,13,16-18H,2-4H2,1H3,(H,14,15)(H,19,20)/t6?,7?,8?,9?,11?,12-/m0/s1

> <InChIKey>
GYAHYQIWLMDQDY-YGULTAHOSA-N

> <SMILES>
O=C(O)C[C@@](OC1OC(C(O)=O)C(C(C1O)O)O)(CCO)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O10

> <Major_Isotope_Mass>
324.10564683999996

> <ALogP>
-2.8921000000000006

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00864

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
DL-Mevalonic acid

> <Precursor_SMILES>
CC(O)(CCO)CC(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/t6-/m0/s1

> <Precursor_InChIKey>
KJTLQQUUPVSXIM-LURJTMIESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
148.0735

$$$$
BTM00865
  CDK     09212211122D

 22 22  0  0  1  0  0  0  0  0999 V2000
    1.2725    1.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343    4.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204    0.2790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8025   -1.1288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559    0.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822    4.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832    7.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822    7.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871    8.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364    7.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811    4.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4802    4.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1808    2.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  5 10  1  6  0  0  0 
 11  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O10/c1-12(20,2-3-13)4-5(14)21-11-8(17)6(15)7(16)9(22-11)10(18)19/h6-9,11,13,15-17,20H,2-4H2,1H3,(H,18,19)/t6?,7?,8?,9?,11?,12-/m0/s1

> <InChIKey>
YWYDIMDVKBMAMY-YGULTAHOSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C[C@@](O)(CCO)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O10

> <Major_Isotope_Mass>
324.10564683999996

> <ALogP>
-3.049600000000001

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00865

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
DL-Mevalonic acid

> <Precursor_SMILES>
CC(O)(CCO)CC(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/t6-/m0/s1

> <Precursor_InChIKey>
KJTLQQUUPVSXIM-LURJTMIESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
148.0735

$$$$
BTM00866
  CDK     09212211122D

 14 13  0  0  1  0  0  0  0  0999 V2000
   10.3923   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4594   -0.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310   -0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -0.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -0.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  5 10  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12  9  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O7S/c1-6(9,4-5(7)8)2-3-13-14(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,10,11,12)/t6-/m0/s1

> <InChIKey>
GIXOLVMVSPIMOX-LURJTMIESA-N

> <SMILES>
O=C(O)C[C@@](O)(CCOS(O)(=O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O7S

> <Major_Isotope_Mass>
228.030373724

> <ALogP>
-1.2961999999999991

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00866

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
DL-Mevalonic acid

> <Precursor_SMILES>
CC(O)(CCO)CC(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/t6-/m0/s1

> <Precursor_InChIKey>
KJTLQQUUPVSXIM-LURJTMIESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
148.0735

$$$$
BTM00867
  CDK     09212211122D

 14 13  0  0  1  0  0  0  0  0999 V2000
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9329   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  4  9  1  6  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H15NO5/c1-8(14,2-3-10)4-6(11)9-5-7(12)13/h10,14H,2-5H2,1H3,(H,9,11)(H,12,13)/t8-/m0/s1

> <InChIKey>
GYASWGDYJOBOOQ-QMMMGPOBSA-N

> <SMILES>
O=C(C[C@@](O)(CCO)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H15NO5

> <Major_Isotope_Mass>
205.09502257999998

> <ALogP>
-2.084

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00867

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
DL-Mevalonic acid

> <Precursor_SMILES>
CC(O)(CCO)CC(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/t6-/m0/s1

> <Precursor_InChIKey>
KJTLQQUUPVSXIM-LURJTMIESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
148.0735

$$$$
BTM00868
  CDK     09212211122D

 30 32  0  0  0  0  0  0  0  0999 V2000
   -1.6243   -2.4398    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6599   -1.2909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883   -1.2906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3254   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9739   -2.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732   -3.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732   -4.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721   -5.4427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719   -6.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9739   -5.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3254   -4.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9234   -3.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9239   -4.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242   -5.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5239   -4.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8231   -5.4385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5234   -3.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2232   -2.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8713   -4.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718   -3.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1713   -2.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4703   -3.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7695   -2.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4698   -4.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7689   -5.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1703   -5.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1706   -6.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1710   -0.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4699   -0.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8719   -0.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  4 11  1  0  0  0  0 
  1 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 12 18  1  0  0  0  0 
  8 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H20N2O9S/c19-9-1-5-11(6-2-9)30(27,28)12-7-3-10(4-8-12)20(26)17-15(23)13(21)14(22)16(29-17)18(24)25/h1-8,13-17,21-23,26H,19H2,(H,24,25)

> <InChIKey>
YOHKKYQYUWDXOE-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(C1=CC=C(N(O)C2OC(C(O)C(O)C2O)C(O)=O)C=C1)C3=CC=C(N)C=C3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H20N2O9S

> <Major_Isotope_Mass>
440.08895122

> <ALogP>
0.1515999999999988

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00868

> <Reaction>
N-Glucuronidation of hydroxylamine

> <Reaction_ID>
BTMR0169

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Dapsone hydroxylamine

> <Precursor_SMILES>
NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NO)C=C1

> <Precursor_InChI>
InChI=1S/C12H12N2O3S/c13-9-1-5-11(6-2-9)18(16,17)12-7-3-10(14-15)4-8-12/h1-8,14-15H,13H2

> <Precursor_InChIKey>
IYDSJDWESCGRKW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
264.0568

$$$$
BTM00869
  CDK     09212211122D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8696   -5.4400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9052   -6.5889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8336   -6.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1687   -4.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1692   -3.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4695   -2.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7692   -3.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0684   -2.4412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3673   -3.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7687   -4.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4685   -5.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707   -4.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2714   -5.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9721   -4.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9721   -3.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3268   -2.4371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2714   -2.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707   -3.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260   -3.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6264   -4.6877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9260   -5.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2250   -4.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5242   -5.4383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2245   -3.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5236   -2.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250   -2.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9252   -0.9369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9257   -6.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2246   -7.6887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6266   -7.6883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  4 11  1  0  0  0  0 
  1 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 12 18  1  0  0  0  0 
 16 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H20N2O9S/c21-13-14(22)16(18(24)25)29-17(15(13)23)19-9-1-5-11(6-2-9)30(27,28)12-7-3-10(20-26)4-8-12/h1-8,13-17,19-23,26H,(H,24,25)

> <InChIKey>
ICMJWNJCXMFTML-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(C1=CC=C(NO)C=C1)C2=CC=C(NC3OC(C(O)C(O)C3O)C(O)=O)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H20N2O9S

> <Major_Isotope_Mass>
440.08895122

> <ALogP>
0.35339999999999877

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00869

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Dapsone hydroxylamine

> <Precursor_SMILES>
NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NO)C=C1

> <Precursor_InChI>
InChI=1S/C12H12N2O3S/c13-9-1-5-11(6-2-9)18(16,17)12-7-3-10(14-15)4-8-12/h1-8,14-15H,13H2

> <Precursor_InChIKey>
IYDSJDWESCGRKW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
264.0568

$$$$
BTM00870
  CDK     09212211122D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.5989    1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629    2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346    2.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4966    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4971   -0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7963   -1.5010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981   -1.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0952   -0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0949    0.7492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3943   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  4 11  1  0  0  0  0 
  1 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 12 18  1  0  0  0  0 
 16 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H14N2O4S/c1-10(17)15-11-2-6-13(7-3-11)21(19,20)14-8-4-12(16-18)5-9-14/h2-9,16,18H,1H3,(H,15,17)

> <InChIKey>
YUWDJHZQRAHBBW-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(C1=CC=C(NO)C=C1)C2=CC=C(NC(=O)C)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H14N2O4S

> <Major_Isotope_Mass>
306.067427928

> <ALogP>
1.821899999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00870

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
Dapsone hydroxylamine

> <Precursor_SMILES>
NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NO)C=C1

> <Precursor_InChI>
InChI=1S/C12H12N2O3S/c13-9-1-5-11(6-2-9)18(16,17)12-7-3-10(14-15)4-8-12/h1-8,14-15H,13H2

> <Precursor_InChIKey>
IYDSJDWESCGRKW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
264.0568

$$$$
BTM00870
  CDK     09212211122D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.5989    1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629    2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346    2.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4966    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4971   -0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7963   -1.5010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981   -1.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0952   -0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0949    0.7492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3943   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  4 11  1  0  0  0  0 
  1 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 12 18  1  0  0  0  0 
 16 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H14N2O4S/c1-10(17)15-11-2-6-13(7-3-11)21(19,20)14-8-4-12(16-18)5-9-14/h2-9,16,18H,1H3,(H,15,17)

> <InChIKey>
YUWDJHZQRAHBBW-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(C1=CC=C(NO)C=C1)C2=CC=C(NC(=O)C)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H14N2O4S

> <Major_Isotope_Mass>
306.067427928

> <ALogP>
1.821899999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00870

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
Dapsone hydroxylamine

> <Precursor_SMILES>
NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NO)C=C1

> <Precursor_InChI>
InChI=1S/C12H12N2O3S/c13-9-1-5-11(6-2-9)18(16,17)12-7-3-10(14-15)4-8-12/h1-8,14-15H,13H2

> <Precursor_InChIKey>
IYDSJDWESCGRKW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
264.0568

$$$$
BTM00871
  CDK     09212211122D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.5989    1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629    2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346    2.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4966    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4971   -0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7963   -1.5010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981   -1.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974   -5.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976   -3.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1968   -3.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  4 11  1  0  0  0  0 
  1 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 12 18  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20  9  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H14N2O4S/c1-10(17)20-16-12-4-8-14(9-5-12)21(18,19)13-6-2-11(15)3-7-13/h2-9,16H,15H2,1H3

> <InChIKey>
HOJYPMOPWGPGHC-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(C1=CC=C(NOC(C)=O)C=C1)C2=CC=C(N)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H14N2O4S

> <Major_Isotope_Mass>
306.067427928

> <ALogP>
2.230399999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00871

> <Reaction>
O-Acetylation of N-hydroxylarylamine

> <Reaction_ID>
BTMR0441

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
Dapsone hydroxylamine

> <Precursor_SMILES>
NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NO)C=C1

> <Precursor_InChI>
InChI=1S/C12H12N2O3S/c13-9-1-5-11(6-2-9)18(16,17)12-7-3-10(14-15)4-8-12/h1-8,14-15H,13H2

> <Precursor_InChIKey>
IYDSJDWESCGRKW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
264.0568

$$$$
BTM00872
  CDK     09212211122D

 26 26  0  0  0  0  0  0  0  0999 V2000
   12.3327    2.9247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3275    4.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6239    5.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0259    5.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7294    4.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4278    5.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1314    4.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8298    5.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333    4.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317    5.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9353    4.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    5.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285    6.6343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6628    4.3799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9644    5.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9749    6.6435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2744    7.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5648    6.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8618    7.4029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5730    5.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8745    4.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2548    4.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2557    2.8804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2742    8.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5731    9.6446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9750    9.6442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 15 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H26O10/c17-9(18)7-5-3-1-2-4-6-8-10(19)25-16-13(22)11(20)12(21)14(26-16)15(23)24/h11-14,16,20-22H,1-8H2,(H,17,18)(H,23,24)

> <InChIKey>
ZMBSBALCVNLCCL-UHFFFAOYSA-N

> <SMILES>
O=C(O)CCCCCCCCC(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H26O10

> <Major_Isotope_Mass>
378.15259703199996

> <ALogP>
-3.9401999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00872

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Decanedioic acid

> <Precursor_SMILES>
OC(=O)CCCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)

> <Precursor_InChIKey>
CXMXRPHRNRROMY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
202.1205

$$$$
BTM00873
  CDK     09212211122D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H21NO5/c14-10(13-9-12(17)18)7-5-3-1-2-4-6-8-11(15)16/h1-9H2,(H,13,14)(H,15,16)(H,17,18)

> <InChIKey>
VQSDLNWYRNYTJE-UHFFFAOYSA-N

> <SMILES>
O=C(O)CCCCCCCCC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H21NO5

> <Major_Isotope_Mass>
259.14197277200003

> <ALogP>
-2.9746

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00873

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Decanedioic acid

> <Precursor_SMILES>
OC(=O)CCCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)

> <Precursor_InChIKey>
CXMXRPHRNRROMY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
202.1205

$$$$
BTM00874
  CDK     09212211122D

 24 25  0  0  1  0  0  0  0  0999 V2000
    6.8784    5.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2717    3.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8094    3.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6516    2.1080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3551    1.3535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3603   -0.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7571    1.3445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0255    1.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0237    2.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5156    2.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3430    0.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1532    6.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8543    5.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551    6.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8545    4.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5550    3.6082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5445    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8358   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1531    2.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4546    1.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1449    3.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4419    4.3675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  9 12  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  8  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H14O12/c13-2(8-5(16)6(17)11(21)23-8)1-22-12-7(18)3(14)4(15)9(24-12)10(19)20/h2-4,7-9,12-15,18H,1H2,(H,19,20)/t2-,3?,4?,7?,8+,9?,12?/m0/s1

> <InChIKey>
FJWPVFHLYNMGAZ-YLMFWJIYSA-N

> <SMILES>
O=C1O[C@H]([C@@H](O)COC2OC(C(O)=O)C(C(C2O)O)O)C(C1=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H14O12

> <Major_Isotope_Mass>
350.048525888

> <ALogP>
-3.3798999999999997

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00874

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Dehydroascorbic acid

> <Precursor_SMILES>
[H][C@@]1(OC(=O)C(=O)C1=O)[C@@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1

> <Precursor_InChIKey>
SBJKKFFYIZUCET-JLAZNSOCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
174.0164

$$$$
BTM00875
  CDK     09212211122D

 24 25  0  0  1  0  0  0  0  0999 V2000
   -0.5673   -1.0541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4519    0.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    1.5819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2080    2.4646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2132    3.9645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9168    4.7190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5148    4.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8113    3.9556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140    1.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9527    0.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8336   -1.0587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8424    2.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9935   -0.5457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6946    0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954   -0.5453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6948    1.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    2.4554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3848    3.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6752    4.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761    6.2185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9934    3.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2949    4.7011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9852    2.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2822    1.6960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  9 12  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  6  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H14O12/c13-1-2(8-5(16)6(17)11(21)23-8)22-12-7(18)3(14)4(15)9(24-12)10(19)20/h2-4,7-9,12-15,18H,1H2,(H,19,20)/t2-,3?,4?,7?,8+,9?,12?/m0/s1

> <InChIKey>
CVSYXIATLIKINO-YLMFWJIYSA-N

> <SMILES>
O=C1O[C@H]([C@@H](OC2OC(C(O)=O)C(C(C2O)O)O)CO)C(C1=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H14O12

> <Major_Isotope_Mass>
350.048525888

> <ALogP>
-3.3798999999999997

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00875

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Dehydroascorbic acid

> <Precursor_SMILES>
[H][C@@]1(OC(=O)C(=O)C1=O)[C@@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1

> <Precursor_InChIKey>
SBJKKFFYIZUCET-JLAZNSOCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
174.0164

$$$$
BTM00876
  CDK     09212211122D

 16 16  0  0  1  0  0  0  0  0999 V2000
    4.0453    1.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5731    0.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4770    1.9365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630    1.2125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1975    1.8443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4249    0.9821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305    3.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6910    3.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4573   -0.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378   -0.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6635   -1.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5636   -1.3563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1845    6.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8240    5.4643    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295    5.3359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4380    6.9138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  9 12  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H6O9S/c7-2(1-14-16(11,12)13)5-3(8)4(9)6(10)15-5/h2,5,7H,1H2,(H,11,12,13)/t2-,5+/m0/s1

> <InChIKey>
OHEIXYBPZCFCQK-JLAZNSOCSA-N

> <SMILES>
O=C1O[C@H]([C@@H](O)COS(O)(=O)=O)C(C1=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H6O9S

> <Major_Isotope_Mass>
253.973252772

> <ALogP>
-1.7840000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00876

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Dehydroascorbic acid

> <Precursor_SMILES>
[H][C@@]1(OC(=O)C(=O)C1=O)[C@@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1

> <Precursor_InChIKey>
SBJKKFFYIZUCET-JLAZNSOCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
174.0164

$$$$
BTM00877
  CDK     09212211122D

 16 16  0  0  1  0  0  0  0  0999 V2000
    3.6807    1.3385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2084    1.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124    2.0699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2016    1.3458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5621    1.9777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6951    3.4718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7895    1.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1499    1.7472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0927   -0.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5732   -0.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2989   -1.6211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9282   -1.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1886    5.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0556    4.1036    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5501    4.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4416    2.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  9 12  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H6O9S/c7-1-2(15-16(11,12)13)5-3(8)4(9)6(10)14-5/h2,5,7H,1H2,(H,11,12,13)/t2-,5+/m0/s1

> <InChIKey>
XPGKPQPKPGAPMO-JLAZNSOCSA-N

> <SMILES>
O=C1O[C@H]([C@@H](OS(O)(=O)=O)CO)C(C1=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H6O9S

> <Major_Isotope_Mass>
253.973252772

> <ALogP>
-1.7840000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00877

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Dehydroascorbic acid

> <Precursor_SMILES>
[H][C@@]1(OC(=O)C(=O)C1=O)[C@@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1

> <Precursor_InChIKey>
SBJKKFFYIZUCET-JLAZNSOCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
174.0164

$$$$
BTM00878
  CDK     09212211122D

 33 37  0  0  1  0  0  0  0  0999 V2000
    4.1538    3.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700    1.6600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2700    0.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9700   -0.5900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3300    0.1600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6300   -0.5900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6300   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9300   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300   -2.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5289   -2.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300   -0.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9300    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300    0.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    1.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    2.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5700    0.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    3.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1267   -4.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1209   -2.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4366   -2.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7405   -2.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4234   -0.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7179    0.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1306    0.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8336   -0.5722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8281   -2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1254    1.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4219    2.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8238    2.4284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  7 13  1  0  0  0  0 
  8 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
  5 15  1  6  0  0  0 
  7 16  1  1  0  0  0 
  6 17  1  1  0  0  0 
 17 18  1  0  0  0  0 
  3 18  1  0  0  0  0 
  4 19  1  1  0  0  0 
 19 20  1  0  0  0  0 
  2 20  1  0  0  0  0 
  3 21  1  1  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 11  1  0  0  0  0 
 28 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C25H36O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h3,13-16,18-21,23,27-29H,4-11H2,1-2H3,(H,30,31)/t13-,14-,15-,16-,18?,19?,20?,21?,23?,24-,25-/m0/s1

> <InChIKey>
GLONBVCUAVPJFV-VJXPCIPFSA-N

> <SMILES>
O=C1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(C[C@@H](OC5OC(C(C(C5O)O)O)C(O)=O)CC4)=CC3)C)CC2)CC1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C25H36O8

> <Major_Isotope_Mass>
464.241018112

> <ALogP>
-1.469700000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00878

> <Reaction>
3-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0157

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Dehydroepiandrosterone

> <Precursor_SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C

> <Precursor_InChI>
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1

> <Precursor_InChIKey>
FMGSKLZLMKYGDP-USOAJAOKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
288.2089

$$$$
BTM00879
  CDK     09212211122D

 25 28  0  0  1  0  0  0  0  0999 V2000
    4.1538    3.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700    1.6600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2700    0.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9700   -0.5900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3300    0.1600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6300   -0.5900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6300   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9300   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300   -2.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5289   -2.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300   -0.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9300    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300    0.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    1.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    2.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5700    0.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    3.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1270   -2.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8281   -2.0904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8641   -0.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7924   -0.9415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  7 13  1  0  0  0  0 
  8 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
  5 15  1  6  0  0  0 
  7 16  1  1  0  0  0 
  6 17  1  1  0  0  0 
 17 18  1  0  0  0  0 
  3 18  1  0  0  0  0 
  4 19  1  1  0  0  0 
 19 20  1  0  0  0  0 
  2 20  1  0  0  0  0 
  3 21  1  1  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  2  0  0  0  0 
 23 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/t13-,14-,15-,16-,18-,19-/m0/s1

> <InChIKey>
CZWCKYRVOZZJNM-USOAJAOKSA-N

> <SMILES>
O=C1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(C[C@@H](OS(O)(=O)=O)CC4)=CC3)C)CC2)CC1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H28O5S

> <Major_Isotope_Mass>
368.165744996

> <ALogP>
0.12619999999999748

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00879

> <Reaction>
3-OH-Sulfation of sterol

> <Reaction_ID>
BTMR0503

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Dehydroepiandrosterone

> <Precursor_SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C

> <Precursor_InChI>
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1

> <Precursor_InChIKey>
FMGSKLZLMKYGDP-USOAJAOKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
288.2089

$$$$
BTM00880
  CDK     09212211122D

 40 44  0  0  1  0  0  0  0  0999 V2000
    8.5152    4.3121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5116    5.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9751    6.8534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0443    5.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5808    3.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1136    3.3766    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6500    1.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2200    1.4800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9200    2.2300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9200    3.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800    1.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -0.0200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6800   -0.7700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6800   -2.2700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9700   -3.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2700   -2.2700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5689   -3.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2700   -0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9700   -0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -3.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -2.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -0.7700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2200   -0.0200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6500   -0.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300    0.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775    0.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740    2.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1099    4.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9788   -4.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2808   -5.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2876   -6.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9935   -7.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5982   -7.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6072   -9.0341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8861   -6.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8807   -5.2840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5687   -4.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1878   -7.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1929   -9.0304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4842   -6.7759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  0  0  0  0 
  7  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 12 11  1  1  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 19  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 22 21  1  6  0  0  0 
 12 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  8 23  1  0  0  0  0 
 23 24  1  1  0  0  0 
 24 25  1  0  0  0  0 
  7 25  1  1  0  0  0 
 13 26  1  1  0  0  0 
  8 27  1  1  0  0  0 
  6 28  1  6  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 30 37  1  0  0  0  0 
 37 17  1  0  0  0  0 
 35 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 38 40  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C30H48O10/c1-14(4-9-22(32)33)18-7-8-19-17-6-5-15-12-16(10-11-29(15,2)20(17)13-21(31)30(18,19)3)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-21,23-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/t14-,15-,16-,17+,18-,19+,20+,21+,23?,24?,25?,26?,28?,29+,30-/m1/s1

> <InChIKey>
NNEIBJNHWVDJBA-DTGUJTPTSA-N

> <SMILES>
O=C(O)CC[C@H]([C@@H]1[C@]2([C@@H](O)C[C@@H]3[C@@]4([C@@H](C[C@H](OC5OC(C(C(C5O)O)O)C(O)=O)CC4)CC[C@H]3[C@@H]2CC1)C)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C30H48O10

> <Major_Isotope_Mass>
568.3247477360001

> <ALogP>
-1.3447999999999942

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00880

> <Reaction>
3-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0157

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Deoxycholic acid

> <Precursor_SMILES>
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <Precursor_InChI>
InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1

> <Precursor_InChIKey>
KXGVEGMKQFWNSR-LLQZFEROSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
392.2926

$$$$
BTM00881
  CDK     09212211122D

 40 44  0  0  1  0  0  0  0  0999 V2000
    8.5152    4.3121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5116    5.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9751    6.8534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0443    5.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5808    3.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1136    3.3766    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6500    1.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2200    1.4800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9200    2.2300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9200    3.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800    1.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -0.0200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6800   -0.7700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6800   -2.2700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9700   -3.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2700   -2.2700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5689   -3.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2700   -0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9700   -0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -3.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -2.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -0.7700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2200   -0.0200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6500   -0.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300    0.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775    0.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740    2.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1099    4.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9086    9.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9077    8.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3990    8.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8722   10.3138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3966    7.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8658    8.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9313    6.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4621    6.0405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4424    7.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9309    5.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3993    5.5351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4622    3.8037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  0  0  0  0 
  7  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 12 11  1  1  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 19  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 22 21  1  6  0  0  0 
 12 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  8 23  1  0  0  0  0 
 23 24  1  1  0  0  0 
 24 25  1  0  0  0  0 
  7 25  1  1  0  0  0 
 13 26  1  1  0  0  0 
  8 27  1  1  0  0  0 
  6 28  1  6  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 30 37  1  0  0  0  0 
 37  3  1  0  0  0  0 
 35 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 38 40  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C30H48O10/c1-14(4-9-22(33)39-28-25(36)23(34)24(35)26(40-28)27(37)38)18-7-8-19-17-6-5-15-12-16(31)10-11-29(15,2)20(17)13-21(32)30(18,19)3/h14-21,23-26,28,31-32,34-36H,4-13H2,1-3H3,(H,37,38)/t14-,15-,16-,17+,18-,19+,20+,21+,23?,24?,25?,26?,28?,29+,30-/m1/s1

> <InChIKey>
MZVCLCMWDVOQAH-DTGUJTPTSA-N

> <SMILES>
O=C(OC1OC(C(C(C1O)O)O)C(O)=O)CC[C@H]([C@@H]2[C@]3([C@@H](O)C[C@@H]4[C@@]5([C@@H](C[C@H](O)CC5)CC[C@H]4[C@@H]3CC2)C)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C30H48O10

> <Major_Isotope_Mass>
568.324747736

> <ALogP>
-1.502299999999994

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00881

> <Reaction>
Bile acid C24 acyl glucuronidation

> <Reaction_ID>
BTMR1275

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Deoxycholic acid

> <Precursor_SMILES>
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <Precursor_InChI>
InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1

> <Precursor_InChIKey>
KXGVEGMKQFWNSR-LLQZFEROSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
392.2926

$$$$
BTM00882
  CDK     09212211122D

 32 35  0  0  1  0  0  0  0  0999 V2000
    8.5152    4.3121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5116    5.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9751    6.8534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0443    5.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5808    3.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1136    3.3766    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6500    1.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2200    1.4800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9200    2.2300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9200    3.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800    1.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -0.0200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6800   -0.7700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6800   -2.2700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9700   -3.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2700   -2.2700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5689   -3.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2700   -0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9700   -0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -3.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -2.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -0.7700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2200   -0.0200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6500   -0.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300    0.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775    0.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740    2.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1099    4.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8676   -5.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5687   -4.5202    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0554   -5.9297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0915   -4.2595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  0  0  0  0 
  7  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 12 11  1  1  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 19  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 22 21  1  6  0  0  0 
 12 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  8 23  1  0  0  0  0 
 23 24  1  1  0  0  0 
 24 25  1  0  0  0  0 
  7 25  1  1  0  0  0 
 13 26  1  1  0  0  0 
  8 27  1  1  0  0  0 
  6 28  1  6  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  2  0  0  0  0 
 30 17  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H40O7S/c1-14(4-9-22(26)27)18-7-8-19-17-6-5-15-12-16(31-32(28,29)30)10-11-23(15,2)20(17)13-21(25)24(18,19)3/h14-21,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1

> <InChIKey>
ARGCPGOJOKCMSW-LLQZFEROSA-N

> <SMILES>
O=C(O)CC[C@H]([C@@H]1[C@]2([C@@H](O)C[C@@H]3[C@@]4([C@@H](C[C@H](OS(O)(=O)=O)CC4)CC[C@H]3[C@@H]2CC1)C)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H40O7S

> <Major_Isotope_Mass>
472.24947462

> <ALogP>
0.2510999999999948

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00882

> <Reaction>
3-OH-Sulfation of sterol

> <Reaction_ID>
BTMR0503

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Deoxycholic acid

> <Precursor_SMILES>
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <Precursor_InChI>
InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1

> <Precursor_InChIKey>
KXGVEGMKQFWNSR-LLQZFEROSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
392.2926

$$$$
BTM00883
  CDK     09212211122D

 32 35  0  0  1  0  0  0  0  0999 V2000
    8.5152    4.3121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5116    5.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9751    6.8534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0443    5.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5808    3.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1136    3.3766    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6500    1.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2200    1.4800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9200    2.2300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9200    3.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800    1.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -0.0200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6800   -0.7700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6800   -2.2700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9700   -3.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2700   -2.2700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5689   -3.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2700   -0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9700   -0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -3.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -2.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -0.7700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2200   -0.0200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6500   -0.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300    0.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775    0.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740    2.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1099    4.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3790    5.9800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3790    4.4800    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562    4.7405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8921    3.0705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  0  0  0  0 
  7  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 12 11  1  1  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 19  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 22 21  1  6  0  0  0 
 12 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  8 23  1  0  0  0  0 
 23 24  1  1  0  0  0 
 24 25  1  0  0  0  0 
  7 25  1  1  0  0  0 
 13 26  1  1  0  0  0 
  8 27  1  1  0  0  0 
  6 28  1  6  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  2  0  0  0  0 
 30 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H40O7S/c1-14(4-9-22(26)27)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(24(18,19)3)31-32(28,29)30/h14-21,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1

> <InChIKey>
GMRIQHBJNVMHJA-LLQZFEROSA-N

> <SMILES>
O=C(O)CC[C@H]([C@@H]1[C@]2([C@@H](OS(O)(=O)=O)C[C@@H]3[C@@]4([C@@H](C[C@H](O)CC4)CC[C@H]3[C@@H]2CC1)C)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H40O7S

> <Major_Isotope_Mass>
472.24947462

> <ALogP>
0.2510999999999948

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00883

> <Reaction>
12-OH-Sulfation of sterol

> <Reaction_ID>
BTMR0506

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Deoxycholic acid

> <Precursor_SMILES>
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <Precursor_InChI>
InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1

> <Precursor_InChIKey>
KXGVEGMKQFWNSR-LLQZFEROSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
392.2926

$$$$
BTM00884
  CDK     09212211122D

 32 35  0  0  1  0  0  0  0  0999 V2000
    8.5152    4.3121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5116    5.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0443    5.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5808    3.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1136    3.3766    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6500    1.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2200    1.4800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9200    2.2300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9200    3.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800    1.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -0.0200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6800   -0.7700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6800   -2.2700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9700   -3.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2700   -2.2700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5689   -3.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2700   -0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9700   -0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -3.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -2.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -0.7700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2200   -0.0200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6500   -0.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300    0.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775    0.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740    2.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1099    4.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3731    8.9036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9059    8.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9022    9.7065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4424    7.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9751    6.8534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5  4  1  0  0  0  0 
  6  5  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 11 10  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 18  1  0  0  0  0 
 13 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 21 20  1  6  0  0  0 
 11 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  7 22  1  0  0  0  0 
 22 23  1  1  0  0  0 
 23 24  1  0  0  0  0 
  6 24  1  1  0  0  0 
 12 25  1  1  0  0  0 
  7 26  1  1  0  0  0 
  5 27  1  6  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1

> <InChIKey>
WVULKSPCQVQLCU-BUXLTGKBSA-N

> <SMILES>
O=C(CC[C@H]([C@@H]1[C@]2([C@@H](O)C[C@@H]3[C@@]4([C@@H](C[C@H](O)CC4)CC[C@H]3[C@@H]2CC1)C)C)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H43NO5

> <Major_Isotope_Mass>
449.31412347599996

> <ALogP>
-0.5366999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00884

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Deoxycholic acid

> <Precursor_SMILES>
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <Precursor_InChI>
InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1

> <Precursor_InChIKey>
KXGVEGMKQFWNSR-LLQZFEROSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
392.2926

$$$$
BTM00885
  CDK     09212211122D

 49 51  0  0  0  0  0  0  0  0999 V2000
    6.0511    6.1090    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.5856    4.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5881    3.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0557    3.8763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5210    5.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9886    5.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4538    7.0384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9215    7.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3867    8.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1230    2.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1255    1.0235    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    1.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529    2.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1180    4.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853    2.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830    3.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109    3.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176    4.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4099    5.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2955    3.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6887    2.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1964    2.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    5.9652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983    5.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701    5.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0306    7.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8192    8.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9797    9.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7287   -3.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7265   -2.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1920   -0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    0.4032    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2589   -2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2567   -1.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7934   -3.8746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3257   -4.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8602   -5.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074   -5.9202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8624   -6.7264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2632   -4.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7955   -4.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2653   -5.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998   -7.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8020   -8.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2696   -8.0292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3365   -9.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3386  -10.8811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8688  -10.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  3 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  2 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 18 23  1  0  0  0  0 
 19 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 17 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 12  1  0  0  0  0 
 31 34  1  0  0  0  0 
 34 35  2  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 38 40  2  0  0  0  0 
 30 41  1  0  0  0  0 
 41 42  2  0  0  0  0 
 41 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 45 47  1  0  0  0  0 
 47 48  1  0  0  0  0 
 47 49  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C33H42I2N4O9S/c1-3-5-9-24-27(18-8-6-7-10-23(18)48-24)29(43)19-15-20(34)30(47-14-13-37-4-2)28(35)31(19)49-17-22(32(44)38-16-26(41)42)39-25(40)12-11-21(36)33(45)46/h6-8,10,15,20-22,31,37H,3-5,9,11-14,16-17,36H2,1-2H3,(H,38,44)(H,39,40)(H,41,42)(H,45,46)

> <InChIKey>
FETWJABHECBIKT-UHFFFAOYSA-N

> <SMILES>
IC1C(OCCNCC)=C(I)C(C(=C1)C(=O)C=2C3=C(C=CC=C3)OC2CCCC)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C33H42I2N4O9S

> <Major_Isotope_Mass>
924.0761959240001

> <ALogP>
0.6329999999999979

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00885

> <Reaction>
GSH-conjugation of benzene substituted with an electron donating group

> <Reaction_ID>
BTMR0237

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Desethylamiodarone

> <Precursor_SMILES>
CCCCC1=C(C(=O)C2=CC(I)=C(OCCNCC)C(I)=C2)C2=CC=CC=C2O1

> <Precursor_InChI>
InChI=1S/C23H25I2NO3/c1-3-5-9-20-21(16-8-6-7-10-19(16)29-20)22(27)15-13-17(24)23(18(25)14-15)28-12-11-26-4-2/h6-8,10,13-14,26H,3-5,9,11-12H2,1-2H3

> <Precursor_InChIKey>
VXOKDLACQICQFA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
616.9923

$$$$
BTM00886
  CDK     09212211122D

 35 38  0  0  0  0  0  0  0  0999 V2000
   -3.6767   -1.6340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3800   -0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800   -1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2200   -0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200   -1.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100   -0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200    1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2200    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800    1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3800    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5225    2.8800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8228    3.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8249    5.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1252    5.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7237    5.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4214    3.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1211    2.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1279    7.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4284    8.1240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4311    9.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7316   10.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0215    5.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3402    5.8714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6415    5.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6441    3.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9465    2.8895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3455    2.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3531    1.3714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0241    3.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7269    2.8760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9391    5.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2396    5.1287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9362    7.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  2 11  1  0  0  0  0 
  8 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 13 19  1  0  0  0  0 
 15 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 24 17  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 26 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H26ClN3O7/c1-2-26-11-12-9-14(28-16-7-8-27-17-10-13(25)3-5-15(16)17)4-6-18(12)34-24-21(31)19(29)20(30)22(35-24)23(32)33/h3-10,19-22,24,26,29-31H,2,11H2,1H3,(H,27,28)(H,32,33)

> <InChIKey>
DLVSBAUYOPUMGA-UHFFFAOYSA-N

> <SMILES>
ClC1=CC2=NC=CC(=C2C=C1)NC3=CC(=C(OC4OC(C(O)C(O)C4O)C(O)=O)C=C3)CNCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H26ClN3O7

> <Major_Isotope_Mass>
503.145927852

> <ALogP>
2.331500000000001

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00886

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Desethylamodiaquine

> <Precursor_SMILES>
CCNCC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1

> <Precursor_InChI>
InChI=1S/C18H18ClN3O/c1-2-20-11-12-9-14(4-6-18(12)23)22-16-7-8-21-17-10-13(19)3-5-15(16)17/h3-10,20,23H,2,11H2,1H3,(H,21,22)

> <Precursor_InChIKey>
VRXFDHAGFYWGHT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
327.1138

$$$$
BTM00887
  CDK     09212211122D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -3.6767   -1.6340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3800   -0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800   -1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2200   -0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200   -1.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100   -0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200    1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2200    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800    1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3800    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5225    2.8800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8228    3.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8249    5.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1252    5.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7237    5.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4214    3.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1211    2.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1279    7.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4284    8.1240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4311    9.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7316   10.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0266    8.1190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7263    7.3712    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2156    8.7816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486    7.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  2 11  1  0  0  0  0 
  8 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 13 19  1  0  0  0  0 
 15 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  2  0  0  0  0 
 25 17  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H18ClN3O4S/c1-2-20-11-12-9-14(4-6-18(12)26-27(23,24)25)22-16-7-8-21-17-10-13(19)3-5-15(16)17/h3-10,20H,2,11H2,1H3,(H,21,22)(H,23,24,25)

> <InChIKey>
YGKXWQJGCCYUBA-UHFFFAOYSA-N

> <SMILES>
ClC1=CC2=NC=CC(=C2C=C1)NC3=CC(=C(OS(O)(=O)=O)C=C3)CNCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H18ClN3O4S

> <Major_Isotope_Mass>
407.07065473600005

> <ALogP>
3.7408999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00887

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Desethylamodiaquine

> <Precursor_SMILES>
CCNCC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1

> <Precursor_InChI>
InChI=1S/C18H18ClN3O/c1-2-20-11-12-9-14(4-6-18(12)23)22-16-7-8-21-17-10-13(19)3-5-15(16)17/h3-10,20,23H,2,11H2,1H3,(H,21,22)

> <Precursor_InChIKey>
VRXFDHAGFYWGHT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
327.1138

$$$$
BTM00888
  CDK     09212211122D

 45 50  0  0  0  0  0  0  0  0999 V2000
    8.0576    3.8752    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5900    3.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5870    4.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1184    4.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529    2.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853    2.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0992   -2.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492   -3.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3500   -3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8500   -6.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6062   -7.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8629   -9.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6299  -10.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3629   -9.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6063   -7.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1008   -2.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3508   -1.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6559    1.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1245    2.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1298  -10.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9106  -11.6791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4114  -11.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1438  -10.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6438  -10.3569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3853   -9.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1270   -7.7627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8622   -9.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1004   -7.7874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1738  -12.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6737  -12.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4362  -14.2629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  7 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 10 15  1  0  0  0  0 
  8 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 23 29  1  0  0  0  0 
 20 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 17 31  1  0  0  0  0 
  5 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
  2 33  1  0  0  0  0 
 34 27  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  1  0  0  0  0 
 34 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 36 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 43 45  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C33H37FN4O7/c34-22-9-5-21(6-10-22)19-38-26-4-2-1-3-25(26)36-33(38)35-23-14-17-37(18-15-23)16-13-20-7-11-24(12-8-20)44-32-29(41)27(39)28(40)30(45-32)31(42)43/h1-12,23,27-30,32,39-41H,13-19H2,(H,35,36)(H,42,43)

> <InChIKey>
UGLIWOORXLHVSB-UHFFFAOYSA-N

> <SMILES>
FC1=CC=C(CN2C(=NC3=C2C=CC=C3)NC4CCN(CCC5=CC=C(OC6OC(C(O)C(O)C6O)C(O)=O)C=C5)CC4)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C33H37FN4O7

> <Major_Isotope_Mass>
620.264627744

> <ALogP>
3.125100000000002

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00888

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Desmethylastemizole

> <Precursor_SMILES>
OC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1

> <Precursor_InChI>
InChI=1S/C27H29FN4O/c28-22-9-5-21(6-10-22)19-32-26-4-2-1-3-25(26)30-27(32)29-23-14-17-31(18-15-23)16-13-20-7-11-24(33)12-8-20/h1-12,23,33H,13-19H2,(H,29,30)

> <Precursor_InChIKey>
LAGYWHSFHIMTPE-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
444.2325

$$$$
BTM00889
  CDK     09212211122D

 37 41  0  0  0  0  0  0  0  0999 V2000
    8.0576    3.8752    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5900    3.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5870    4.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1184    4.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529    2.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853    2.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0992   -2.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492   -3.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3500   -3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8500   -6.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6062   -7.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8629   -9.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6299  -10.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3629   -9.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6063   -7.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1008   -2.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3508   -1.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6559    1.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1245    2.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8968  -11.6661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1298  -10.3771    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5325   -9.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8499   -8.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  7 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 10 15  1  0  0  0  0 
  8 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 23 29  1  0  0  0  0 
 20 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 17 31  1  0  0  0  0 
  5 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
  2 33  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  2  0  0  0  0 
 35 37  2  0  0  0  0 
 35 27  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C27H29FN4O4S/c28-22-9-5-21(6-10-22)19-32-26-4-2-1-3-25(26)30-27(32)29-23-14-17-31(18-15-23)16-13-20-7-11-24(12-8-20)36-37(33,34)35/h1-12,23H,13-19H2,(H,29,30)(H,33,34,35)

> <InChIKey>
ASJREWKBWPSQLX-UHFFFAOYSA-N

> <SMILES>
FC1=CC=C(CN2C(=NC3=C2C=CC=C3)NC4CCN(CCC5=CC=C(OS(O)(=O)=O)C=C5)CC4)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C27H29FN4O4S

> <Major_Isotope_Mass>
524.189354628

> <ALogP>
4.5344999999999995

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00889

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Desmethylastemizole

> <Precursor_SMILES>
OC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1

> <Precursor_InChI>
InChI=1S/C27H29FN4O/c28-22-9-5-21(6-10-22)19-32-26-4-2-1-3-25(26)30-27(32)29-23-14-17-31(18-15-23)16-13-20-7-11-24(33)12-8-20/h1-12,23,33H,13-19H2,(H,29,30)

> <Precursor_InChIKey>
LAGYWHSFHIMTPE-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
444.2325

$$$$
BTM00890
  CDK     09212211122D

 31 35  0  0  1  0  0  0  0  0999 V2000
   -3.4989    3.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2000    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2000    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4000    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000   -0.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0000   -1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5881   -2.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4000   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000   -0.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4000   -1.5600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4000   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2000   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2000   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4000    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4987    5.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1864    5.9536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805    7.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4682    8.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4587    9.7041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7790    7.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0728    8.2220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7864    5.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0885    5.1953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8786    8.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8730    9.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176    7.4446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 12 11  1  6  0  0  0 
 12  4  1  1  0  0  0 
 12 13  1  0  0  0  0 
  7 13  1  0  0  0  0 
 13 14  1  1  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 12 17  1  0  0  0  0 
  5 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
  2 19  1  0  0  0  0 
 20  1  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C23H31NO7/c1-24-9-8-23-7-3-2-4-14(23)16(24)10-12-5-6-13(11-15(12)23)30-22-19(27)17(25)18(26)20(31-22)21(28)29/h5-6,11,14,16-20,22,25-27H,2-4,7-10H2,1H3,(H,28,29)/t14-,16+,17?,18?,19?,20?,22?,23+/m1/s1

> <InChIKey>
YQAUTKINOXBFCA-OGVJXQIKSA-N

> <SMILES>
O(C1=CC2=C(C[C@@H]3N(C)CC[C@@]24[C@@H]3CCCC4)C=C1)C5OC(C(O)C(O)C5O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C23H31NO7

> <Major_Isotope_Mass>
433.21005233200003

> <ALogP>
-0.9629999999999984

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00890

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Dextrorphan

> <Precursor_SMILES>
[H][C@]12CCCC[C@]11CCN(C)[C@H]2CC2=C1C=C(O)C=C2

> <Precursor_InChI>
InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m1/s1

> <Precursor_InChIKey>
JAQUASYNZVUNQP-PVAVHDDUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
257.1779

$$$$
BTM00891
  CDK     09212211122D

 40 45  0  0  1  0  0  0  0  0999 V2000
    3.6514    7.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    6.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5465    5.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5352    4.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153    3.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356    5.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2200    1.9400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2200    0.4400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3787   -1.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -0.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3800    0.4400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6800   -0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6800   -1.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9800   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -1.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5789   -2.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200    2.6900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9200    4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500   -0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    3.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888   -4.0645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2908   -4.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2976   -6.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0035   -7.0912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6082   -7.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6172   -8.5741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8961   -6.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8907   -4.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5787   -4.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1978   -7.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2029   -8.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4942   -6.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  2  6  1  0  0  0  0 
  7  5  1  1  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 19  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 11 21  1  6  0  0  0 
 13 22  1  1  0  0  0 
 12 23  1  1  0  0  0 
 23 24  1  0  0  0  0 
  8 24  1  0  0  0  0 
 24 25  1  1  0  0  0 
  9 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  7 27  1  0  0  0  0 
  8 28  1  1  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 30 37  1  0  0  0  0 
 37 17  1  0  0  0  0 
 35 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 38 40  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C29H42O11/c1-27-7-5-15(39-26-23(34)21(32)22(33)24(40-26)25(35)36)10-14(27)3-4-17-18(27)11-19(30)28(2)16(6-8-29(17,28)37)13-9-20(31)38-12-13/h9,14-19,21-24,26,30,32-34,37H,3-8,10-12H2,1-2H3,(H,35,36)/t14-,15+,16-,17-,18+,19-,21?,22?,23?,24?,26?,27+,28+,29+/m1/s1

> <InChIKey>
PQYXHWKDUQKYBQ-SLMFRIQYSA-N

> <SMILES>
O=C1OCC(=C1)[C@@H]2[C@@]3([C@@](O)([C@H]4[C@@H]([C@@]5([C@@H](C[C@@H](OC6OC(C(C(C6O)O)O)C(O)=O)CC5)CC4)C)C[C@H]3O)CC2)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C29H42O11

> <Major_Isotope_Mass>
566.272712164

> <ALogP>
-2.2502999999999953

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00891

> <Reaction>
3-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0157

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Digoxigenin

> <Precursor_SMILES>
C[C@@]12[C@H](CC[C@]1(O)[C@@H]1CC[C@@H]3C[C@@H](O)CC[C@]3(C)[C@H]1C[C@H]2O)C1=CC(=O)OC1

> <Precursor_InChI>
InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1

> <Precursor_InChIKey>
SHIBSTMRCDJXLN-KCZCNTNESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
390.2406

$$$$
BTM00892
  CDK     09212211122D

 32 36  0  0  1  0  0  0  0  0999 V2000
    3.6514    7.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    6.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5465    5.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5352    4.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153    3.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356    5.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2200    1.9400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2200    0.4400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3787   -1.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -0.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3800    0.4400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6800   -0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6800   -1.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9800   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -1.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5789   -2.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200    2.6900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9200    4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500   -0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    3.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8776   -4.8104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5787   -4.0602    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0654   -5.4697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1015   -3.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  2  6  1  0  0  0  0 
  7  5  1  1  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 19  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 11 21  1  6  0  0  0 
 13 22  1  1  0  0  0 
 12 23  1  1  0  0  0 
 23 24  1  0  0  0  0 
  8 24  1  0  0  0  0 
 24 25  1  1  0  0  0 
  9 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  7 27  1  0  0  0  0 
  8 28  1  1  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  2  0  0  0  0 
 30 17  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C23H34O8S/c1-21-7-5-15(31-32(27,28)29)10-14(21)3-4-17-18(21)11-19(24)22(2)16(6-8-23(17,22)26)13-9-20(25)30-12-13/h9,14-19,24,26H,3-8,10-12H2,1-2H3,(H,27,28,29)/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1

> <InChIKey>
YYVDTOQCXXSRJD-KCZCNTNESA-N

> <SMILES>
O=C1OCC(=C1)[C@@H]2[C@@]3([C@@](O)([C@H]4[C@@H]([C@@]5([C@@H](C[C@@H](OS(O)(=O)=O)CC5)CC4)C)C[C@H]3O)CC2)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C23H34O8S

> <Major_Isotope_Mass>
470.197439048

> <ALogP>
-0.6543999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00892

> <Reaction>
3-OH-Sulfation of sterol

> <Reaction_ID>
BTMR0503

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Digoxigenin

> <Precursor_SMILES>
C[C@@]12[C@H](CC[C@]1(O)[C@@H]1CC[C@@H]3C[C@@H](O)CC[C@]3(C)[C@H]1C[C@H]2O)C1=CC(=O)OC1

> <Precursor_InChI>
InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1

> <Precursor_InChIKey>
SHIBSTMRCDJXLN-KCZCNTNESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
390.2406

$$$$
BTM00893
  CDK     09212211122D

 32 36  0  0  1  0  0  0  0  0999 V2000
    3.6514    7.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    6.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5465    5.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5352    4.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153    3.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356    5.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2200    1.9400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2200    0.4400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3787   -1.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -0.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3800    0.4400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6800   -0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6800   -1.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9800   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -1.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5789   -2.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200    2.6900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9200    4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500   -0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    3.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3790    6.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3790    4.9400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8921    3.5305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562    5.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  2  6  1  0  0  0  0 
  7  5  1  1  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 19  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 11 21  1  6  0  0  0 
 13 22  1  1  0  0  0 
 12 23  1  1  0  0  0 
 23 24  1  0  0  0  0 
  8 24  1  0  0  0  0 
 24 25  1  1  0  0  0 
  9 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  7 27  1  0  0  0  0 
  8 28  1  1  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  2  0  0  0  0 
 30 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C23H34O8S/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(31-32(27,28)29)22(2)16(6-8-23(17,22)26)13-9-20(25)30-12-13/h9,14-19,24,26H,3-8,10-12H2,1-2H3,(H,27,28,29)/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1

> <InChIKey>
NZMVEWJWUURPTI-KCZCNTNESA-N

> <SMILES>
O=C1OCC(=C1)[C@@H]2[C@@]3([C@@](O)([C@H]4[C@@H]([C@@]5([C@@H](C[C@@H](O)CC5)CC4)C)C[C@H]3OS(O)(=O)=O)CC2)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C23H34O8S

> <Major_Isotope_Mass>
470.19743904800004

> <ALogP>
-0.6543999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00893

> <Reaction>
12-OH-Sulfation of sterol

> <Reaction_ID>
BTMR0506

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Digoxigenin

> <Precursor_SMILES>
C[C@@]12[C@H](CC[C@]1(O)[C@@H]1CC[C@@H]3C[C@@H](O)CC[C@]3(C)[C@H]1C[C@H]2O)C1=CC(=O)OC1

> <Precursor_InChI>
InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1

> <Precursor_InChIKey>
SHIBSTMRCDJXLN-KCZCNTNESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
390.2406

$$$$
BTM00894
  CDK     09212211122D

 31 34  0  0  1  0  0  0  0  0999 V2000
    1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1944   -0.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823   -1.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5152   -3.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8238   -3.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197   -3.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914   -2.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5154    1.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8181    0.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8234   -0.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1272   -1.4719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5262   -1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5366   -2.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2035   -0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076   -1.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1143    1.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4161    0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1086    3.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
  4 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
  3 19  1  0  0  0  0 
 20 17  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H20O10/c22-10-3-1-9(2-4-10)13-8-29-14-7-11(5-6-12(14)15(13)23)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-7,13,16-19,21-22,24-26H,8H2,(H,27,28)/t13-,16?,17?,18?,19?,21?/m0/s1

> <InChIKey>
SMUUTIXQVTUCJD-NAWGKQCDSA-N

> <SMILES>
O=C1C2=C(OC[C@H]1C3=CC=C(O)C=C3)C=C(OC4OC(C(O)C(O)C4O)C(O)=O)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H20O10

> <Major_Isotope_Mass>
432.10564683999996

> <ALogP>
1.0275999999999985

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00894

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Dihydrodaidzein

> <Precursor_SMILES>
OC1=CC=C(C=C1)C1COC2=CC(O)=CC=C2C1=O

> <Precursor_InChI>
InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-7,13,16-17H,8H2/t13-/m0/s1

> <Precursor_InChIKey>
JHYXBPPMXZIHKG-ZDUSSCGKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
256.0735

$$$$
BTM00895
  CDK     09212211122D

 31 34  0  0  1  0  0  0  0  0999 V2000
    1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1944   -0.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823   -1.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5152   -3.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8238   -3.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197   -3.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914   -2.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1130   -2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4401   -3.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7329   -2.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7187   -1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0125   -0.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4114   -0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4021    0.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0988   -1.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7931   -0.7447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0389   -3.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3309   -2.9235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0530   -5.1856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
  4 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
  3 19  1  0  0  0  0 
 20 12  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H20O10/c22-10-3-6-12-14(7-10)29-8-13(15(12)23)9-1-4-11(5-2-9)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-7,13,16-19,21-22,24-26H,8H2,(H,27,28)/t13-,16?,17?,18?,19?,21?/m0/s1

> <InChIKey>
DTAPDQRSGUDKOT-NAWGKQCDSA-N

> <SMILES>
O=C1C2=C(OC[C@H]1C3=CC=C(OC4OC(C(O)C(O)C4O)C(O)=O)C=C3)C=C(O)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H20O10

> <Major_Isotope_Mass>
432.10564683999996

> <ALogP>
1.0275999999999985

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00895

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Dihydrodaidzein

> <Precursor_SMILES>
OC1=CC=C(C=C1)C1COC2=CC(O)=CC=C2C1=O

> <Precursor_InChI>
InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-7,13,16-17H,8H2/t13-/m0/s1

> <Precursor_InChIKey>
JHYXBPPMXZIHKG-ZDUSSCGKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
256.0735

$$$$
BTM00896
  CDK     09212211122D

 23 25  0  0  1  0  0  0  0  0999 V2000
    1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1944   -0.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823   -1.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5152   -3.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8238   -3.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197   -3.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914   -2.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4217   -3.7060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1130   -2.9729    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622   -1.8114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1340   -1.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
  4 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
  3 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  2  0  0  0  0 
 21 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H12O7S/c16-10-3-6-12-14(7-10)21-8-13(15(12)17)9-1-4-11(5-2-9)22-23(18,19)20/h1-7,13,16H,8H2,(H,18,19,20)/t13-/m0/s1

> <InChIKey>
AEUFYRMSMMZWGQ-ZDUSSCGKSA-N

> <SMILES>
O=C1C2=C(OC[C@H]1C3=CC=C(OS(O)(=O)=O)C=C3)C=C(O)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H12O7S

> <Major_Isotope_Mass>
336.030373724

> <ALogP>
2.437

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00896

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Dihydrodaidzein

> <Precursor_SMILES>
OC1=CC=C(C=C1)C1COC2=CC(O)=CC=C2C1=O

> <Precursor_InChI>
InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-7,13,16-17H,8H2/t13-/m0/s1

> <Precursor_InChIKey>
JHYXBPPMXZIHKG-ZDUSSCGKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
256.0735

$$$$
BTM00897
  CDK     09212211122D

 32 35  0  0  1  0  0  0  0  0999 V2000
    1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1944   -0.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823   -1.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5152   -3.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8238   -3.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197   -3.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914   -2.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9164   -2.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2190   -3.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2242   -5.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5278   -5.9729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9268   -5.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9369   -7.4954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042   -5.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082   -5.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5153   -2.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8171   -3.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5099   -1.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
  4 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
  3 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 21 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H20O11/c22-9-3-1-8(2-4-9)11-7-30-12-5-10(23)6-13(14(12)15(11)24)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,11,16-19,21-23,25-27H,7H2,(H,28,29)/t11-,16?,17?,18?,19?,21?/m0/s1

> <InChIKey>
UWCWJXCOBZHZTM-TWYNRNMSSA-N

> <SMILES>
O=C1C2=C(OC[C@H]1C3=CC=C(O)C=C3)C=C(O)C=C2OC4OC(C(O)C(O)C4O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H20O11

> <Major_Isotope_Mass>
448.10056146

> <ALogP>
0.7601999999999997

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00897

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Dihydrogenistein

> <Precursor_SMILES>
OC1=CC=C(C=C1)C1COC2=CC(O)=CC(O)=C2C1=O

> <Precursor_InChI>
InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-6,11,16-18H,7H2/t11-/m0/s1

> <Precursor_InChIKey>
UQGVUYNHDKMLSE-NSHDSACASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
272.0684

$$$$
BTM00898
  CDK     09212211122D

 32 35  0  0  1  0  0  0  0  0999 V2000
    1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1944   -0.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823   -1.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5152   -3.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8238   -3.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197   -3.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914   -2.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5154    1.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8181    0.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8234   -0.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1272   -1.4719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5262   -1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5366   -2.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2035   -0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076   -1.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1143    1.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4161    0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1086    3.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
  4 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
  3 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 21 17  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H20O11/c22-9-3-1-8(2-4-9)11-7-30-13-6-10(5-12(23)14(13)15(11)24)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,11,16-19,21-23,25-27H,7H2,(H,28,29)/t11-,16?,17?,18?,19?,21?/m0/s1

> <InChIKey>
RWFRIUUKCAJPMT-TWYNRNMSSA-N

> <SMILES>
O=C1C2=C(OC[C@H]1C3=CC=C(O)C=C3)C=C(OC4OC(C(O)C(O)C4O)C(O)=O)C=C2O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H20O11

> <Major_Isotope_Mass>
448.10056146

> <ALogP>
0.7601999999999997

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00898

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Dihydrogenistein

> <Precursor_SMILES>
OC1=CC=C(C=C1)C1COC2=CC(O)=CC(O)=C2C1=O

> <Precursor_InChI>
InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-6,11,16-18H,7H2/t11-/m0/s1

> <Precursor_InChIKey>
UQGVUYNHDKMLSE-NSHDSACASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
272.0684

$$$$
BTM00899
  CDK     09212211122D

 32 35  0  0  1  0  0  0  0  0999 V2000
    1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1944   -0.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823   -1.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5152   -3.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8238   -3.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197   -3.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914   -2.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1130   -2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4401   -3.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7329   -2.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7187   -1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0125   -0.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4114   -0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4021    0.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0988   -1.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7931   -0.7447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0389   -3.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3309   -2.9235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0530   -5.1856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
  4 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
  3 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 21 12  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H20O11/c22-9-5-12(23)14-13(6-9)30-7-11(15(14)24)8-1-3-10(4-2-8)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,11,16-19,21-23,25-27H,7H2,(H,28,29)/t11-,16?,17?,18?,19?,21?/m0/s1

> <InChIKey>
BLWUGIVWYRGHSZ-TWYNRNMSSA-N

> <SMILES>
O=C1C2=C(OC[C@H]1C3=CC=C(OC4OC(C(O)C(O)C4O)C(O)=O)C=C3)C=C(O)C=C2O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H20O11

> <Major_Isotope_Mass>
448.10056146

> <ALogP>
0.7601999999999997

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00899

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Dihydrogenistein

> <Precursor_SMILES>
OC1=CC=C(C=C1)C1COC2=CC(O)=CC(O)=C2C1=O

> <Precursor_InChI>
InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-6,11,16-18H,7H2/t11-/m0/s1

> <Precursor_InChIKey>
UQGVUYNHDKMLSE-NSHDSACASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
272.0684

$$$$
BTM00900
  CDK     09212211122D

 24 26  0  0  1  0  0  0  0  0999 V2000
    1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1944   -0.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823   -1.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5152   -3.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8238   -3.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197   -3.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914   -2.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4217   -3.7060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1130   -2.9729    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622   -1.8114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1340   -1.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
  4 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
  3 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  2  0  0  0  0 
 22 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H12O8S/c16-9-5-12(17)14-13(6-9)22-7-11(15(14)18)8-1-3-10(4-2-8)23-24(19,20)21/h1-6,11,16-17H,7H2,(H,19,20,21)/t11-/m0/s1

> <InChIKey>
OCPHPSWPABQPIU-NSHDSACASA-N

> <SMILES>
O=C1C2=C(OC[C@H]1C3=CC=C(OS(O)(=O)=O)C=C3)C=C(O)C=C2O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H12O8S

> <Major_Isotope_Mass>
352.025288344

> <ALogP>
2.1696

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00900

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Dihydrogenistein

> <Precursor_SMILES>
OC1=CC=C(C=C1)C1COC2=CC(O)=CC(O)=C2C1=O

> <Precursor_InChI>
InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-6,11,16-18H,7H2/t11-/m0/s1

> <Precursor_InChIKey>
UQGVUYNHDKMLSE-NSHDSACASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
272.0684

$$$$
BTM00902
  CDK     09212211122D

 37 38  0  0  1  0  0  0  0  0999 V2000
    2.9899   -0.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5632   -1.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2510   -2.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487   -0.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7608    1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537    2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7803    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8949    2.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5827    4.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6972    5.2429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1640    4.9288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7668    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2578    3.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8606    2.0171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9725    0.8082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3515    1.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9544    0.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4453    0.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0482   -1.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5391   -1.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9188    6.2092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4122    6.3497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9240    7.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5371    6.7396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2406    7.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8863   13.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8757   11.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1694   11.2356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714   11.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5606    9.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458    8.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9606    9.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440    9.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9729   11.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   12.0343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2862   12.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3006   13.5078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
 10  9  1  6  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  1  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 11 21  1  0  0  0  0 
 21 22  1  6  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 10 24  1  0  0  0  0 
 24 25  1  6  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 25  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H42O11/c1-2-3-6-9-15(27)12-13-16-17(10-7-4-5-8-11-20(29)30)19(14-18(16)28)36-26-23(33)21(31)22(32)24(37-26)25(34)35/h4,7,12-13,15-19,21-24,26-28,31-33H,2-3,5-6,8-11,14H2,1H3,(H,29,30)(H,34,35)/b7-4-,13-12+/t15-,16+,17+,18+,19-,21?,22?,23?,24?,26?/m0/s1

> <InChIKey>
RRWGJGGBGVKRSX-FVKQRNHISA-N

> <SMILES>
O=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1OC2OC(C(O)=O)C(C(C2O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H42O11

> <Major_Isotope_Mass>
530.272712164

> <ALogP>
-4.4171

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00902

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Dinoprost

> <Precursor_SMILES>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O

> <Precursor_InChI>
InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1

> <Precursor_InChIKey>
PXGPLTODNUVGFL-YNNPMVKQSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
354.2406

$$$$
BTM00903
  CDK     09212211122D

 37 38  0  0  1  0  0  0  0  0999 V2000
    9.0052    9.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7984   10.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9666   11.7377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4235    9.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2553    8.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8804    7.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7122    6.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372    5.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1305    6.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7556    5.7585    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5364    6.5206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6736    8.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358    8.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   10.1361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9480   11.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5352   10.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6724   12.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0346   12.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1718   14.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5339   15.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576    5.5449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1187    5.8842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4338    4.2880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4249    3.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3055   -0.2984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2851    0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8227    0.4670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7270    2.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7061    3.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1431    4.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5957    5.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0382    6.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6307    4.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0941    4.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1795    2.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1971    1.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
 10  9  1  1  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  6  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 11 21  1  0  0  0  0 
 21 22  1  1  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 10 24  1  0  0  0  0 
 24 25  1  1  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 22  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H42O11/c1-2-3-6-9-15(27)12-13-17-16(10-7-4-5-8-11-20(29)30)18(28)14-19(17)36-26-23(33)21(31)22(32)24(37-26)25(34)35/h4,7,12-13,15-19,21-24,26-28,31-33H,2-3,5-6,8-11,14H2,1H3,(H,29,30)(H,34,35)/b7-4-,13-12+/t15-,16+,17+,18-,19+,21?,22?,23?,24?,26?/m0/s1

> <InChIKey>
FKTAMKSWVBIKEQ-MLKWGNEFSA-N

> <SMILES>
O=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](OC2OC(C(O)=O)C(C(C2O)O)O)C[C@@H]1O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H42O11

> <Major_Isotope_Mass>
530.272712164

> <ALogP>
-4.4171

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00903

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Dinoprost

> <Precursor_SMILES>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O

> <Precursor_InChI>
InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1

> <Precursor_InChIKey>
PXGPLTODNUVGFL-YNNPMVKQSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
354.2406

$$$$
BTM00904
  CDK     09212211122D

 37 38  0  0  1  0  0  0  0  0999 V2000
  -12.3071    8.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8815    8.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5726    6.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7647    9.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0736   10.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9568   11.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2657   13.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1490   14.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7233   13.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6066   14.6434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1405   14.3261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5407   12.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0502   12.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4504   11.4083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0401   11.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3412   10.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8318   10.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7226    9.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2131    9.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1039    8.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3829   15.6047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8891   15.7419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3751   16.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7634   16.1405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0581   16.8979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4971   17.6344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107   16.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8805   16.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154   15.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3287   13.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9309   12.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121   12.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0175   10.9129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3110   13.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8026   13.3571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6966   14.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5799   16.1022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
 10  9  1  1  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  6  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  1  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 11 21  1  0  0  0  0 
 21 22  1  1  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 10 24  1  0  0  0  0 
 24 25  1  1  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H42O11/c1-2-3-6-9-15(36-26-23(33)21(31)22(32)24(37-26)25(34)35)12-13-17-16(18(27)14-19(17)28)10-7-4-5-8-11-20(29)30/h4,7,12-13,15-19,21-24,26-28,31-33H,2-3,5-6,8-11,14H2,1H3,(H,29,30)(H,34,35)/b7-4-,13-12+/t15-,16+,17+,18-,19+,21?,22?,23?,24?,26?/m0/s1

> <InChIKey>
NLZULYVCGNMYSF-MLKWGNEFSA-N

> <SMILES>
O=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](OC2OC(C(O)=O)C(C(C2O)O)O)CCCCC)[C@H](O)C[C@@H]1O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H42O11

> <Major_Isotope_Mass>
530.272712164

> <ALogP>
-4.4171

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00904

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Dinoprost

> <Precursor_SMILES>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O

> <Precursor_InChI>
InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1

> <Precursor_InChIKey>
PXGPLTODNUVGFL-YNNPMVKQSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
354.2406

$$$$
BTM00905
  CDK     09212211122D

 37 38  0  0  1  0  0  0  0  0999 V2000
   12.1800    4.2986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8784    5.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8732    6.5441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5820    4.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5871    2.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2907    2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2959    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9994   -0.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6978    0.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4014   -0.2283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0300    0.3794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7211    1.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955    2.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9866    3.7816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1033    4.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4391    4.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479    5.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1736    6.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4824    7.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    8.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0290   -0.7193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5385   -0.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7707   -2.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2517   -1.7261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3662   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1697    7.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4897    6.5486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7897    7.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7897    8.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0907    9.5351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4897    9.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4946   11.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1697    8.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8711    9.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0886    6.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3877    7.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0883    5.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
 10  9  1  1  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  6  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 11 21  1  0  0  0  0 
 21 22  1  1  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 10 24  1  0  0  0  0 
 24 25  1  1  0  0  0 
 26  3  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 26 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H42O11/c1-2-3-6-9-15(27)12-13-17-16(18(28)14-19(17)29)10-7-4-5-8-11-20(30)36-26-23(33)21(31)22(32)24(37-26)25(34)35/h4,7,12-13,15-19,21-24,26-29,31-33H,2-3,5-6,8-11,14H2,1H3,(H,34,35)/b7-4-,13-12+/t15-,16+,17+,18-,19+,21?,22?,23?,24?,26?/m0/s1

> <InChIKey>
WCZHHEUDTSWXLR-MLKWGNEFSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCC/C=C\C[C@@H]2[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]2O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H42O11

> <Major_Isotope_Mass>
530.272712164

> <ALogP>
-4.5745999999999984

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00905

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Dinoprost

> <Precursor_SMILES>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O

> <Precursor_InChI>
InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1

> <Precursor_InChIKey>
PXGPLTODNUVGFL-YNNPMVKQSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
354.2406

$$$$
BTM00906
  CDK     09212211122D

 29 29  0  0  1  0  0  0  0  0999 V2000
    3.2920   11.6727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000   11.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204   12.7335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1876   10.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0672    8.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4548    7.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344    6.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220    4.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2299    4.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3825    3.4570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8508    3.1501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9583    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3881    3.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4956    4.7202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1732    6.1852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9255    4.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0330    5.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4629    4.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5703    5.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0002    5.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0224    1.6738    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3309    0.9405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6538    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3701    2.1534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8610    1.9887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9547    0.4503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4638    0.6151    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5604   -0.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0064    0.2600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
 10  9  1  1  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  6  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 11 21  1  0  0  0  0 
 21 22  1  1  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 10 24  1  0  0  0  0 
 24 25  1  1  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  2  0  0  0  0 
 27 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H34O8S/c1-2-3-6-9-15(21)12-13-16-17(10-7-4-5-8-11-20(23)24)19(14-18(16)22)28-29(25,26)27/h4,7,12-13,15-19,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)(H,25,26,27)/b7-4-,13-12+/t15-,16+,17+,18+,19-/m0/s1

> <InChIKey>
MNHJATRZIYIHPJ-WTKFZEAQSA-N

> <SMILES>
O=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1OS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H34O8S

> <Major_Isotope_Mass>
434.197439048

> <ALogP>
-2.8211999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00906

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Dinoprost

> <Precursor_SMILES>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O

> <Precursor_InChI>
InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1

> <Precursor_InChIKey>
PXGPLTODNUVGFL-YNNPMVKQSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
354.2406

$$$$
BTM00907
  CDK     09212211122D

 29 29  0  0  1  0  0  0  0  0999 V2000
    6.4666    8.1322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0973    8.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9430   10.2367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8823    7.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0365    6.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8215    5.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9758    4.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608    3.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915    3.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235    2.8545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2486    3.3228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7018    4.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1668    5.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6200    6.5050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6083    7.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0850    6.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5382    8.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0032    8.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4564   10.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9214   10.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1353    2.1301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6352    2.1493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2668    0.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235    1.3492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3852    0.4611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9016    0.8791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4017    0.8599    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9989    0.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6811   -0.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
 10  9  1  1  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  6  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 11 21  1  0  0  0  0 
 21 22  1  1  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 10 24  1  0  0  0  0 
 24 25  1  1  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  2  0  0  0  0 
 27 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H34O8S/c1-2-3-6-9-15(21)12-13-17-16(10-7-4-5-8-11-20(23)24)18(22)14-19(17)28-29(25,26)27/h4,7,12-13,15-19,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)(H,25,26,27)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1

> <InChIKey>
UHCJJUUZYFDXDP-YNNPMVKQSA-N

> <SMILES>
O=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](OS(O)(=O)=O)C[C@@H]1O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H34O8S

> <Major_Isotope_Mass>
434.197439048

> <ALogP>
-2.8211999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00907

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Dinoprost

> <Precursor_SMILES>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O

> <Precursor_InChI>
InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1

> <Precursor_InChIKey>
PXGPLTODNUVGFL-YNNPMVKQSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
354.2406

$$$$
BTM00908
  CDK     09212211122D

 29 29  0  0  1  0  0  0  0  0999 V2000
    6.4666    8.1322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0973    8.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9430   10.2367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8823    7.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0365    6.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8215    5.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9758    4.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608    3.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915    3.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235    2.8545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2486    3.3228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7018    4.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1668    5.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6200    6.5050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6083    7.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0850    6.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5382    8.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0032    8.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4564   10.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9214   10.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1353    2.1301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6352    2.1493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2668    0.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235    1.3492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3852    0.4611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5265    9.3647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0616    9.0423    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985   10.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747    9.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
 10  9  1  1  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  6  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 11 21  1  0  0  0  0 
 21 22  1  1  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 10 24  1  0  0  0  0 
 24 25  1  1  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  2  0  0  0  0 
 27 15  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H34O8S/c1-2-3-6-9-15(28-29(25,26)27)12-13-17-16(18(21)14-19(17)22)10-7-4-5-8-11-20(23)24/h4,7,12-13,15-19,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)(H,25,26,27)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1

> <InChIKey>
KUAIDQKAYPXSOQ-YNNPMVKQSA-N

> <SMILES>
O=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](OS(O)(=O)=O)CCCCC)[C@H](O)C[C@@H]1O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H34O8S

> <Major_Isotope_Mass>
434.197439048

> <ALogP>
-2.8211999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00908

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Dinoprost

> <Precursor_SMILES>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O

> <Precursor_InChI>
InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1

> <Precursor_InChIKey>
PXGPLTODNUVGFL-YNNPMVKQSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
354.2406

$$$$
BTM00909
  CDK     09212211122D

 29 29  0  0  1  0  0  0  0  0999 V2000
   -9.1691    5.8168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7999    5.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5848    6.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7391    7.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5241    8.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6784    9.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4633   10.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941   10.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8790   11.0945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4540   10.6262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0008    9.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4642    8.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174    7.4440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9058    6.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3824    7.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8356    5.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3006    5.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7538    3.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2188    3.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4327   11.8189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9326   11.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4358   13.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8790   12.5998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0878   13.4880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9214    0.4611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7064    1.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3371    0.7283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8606    2.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6456    3.7124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  9  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 10 20  1  0  0  0  0 
 20 21  1  1  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  9 23  1  0  0  0  0 
 23 24  1  1  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H37NO6/c1-2-3-6-9-16(24)12-13-18-17(19(25)14-20(18)26)10-7-4-5-8-11-21(27)23-15-22(28)29/h4,7,12-13,16-20,24-26H,2-3,5-6,8-11,14-15H2,1H3,(H,23,27)(H,28,29)/b7-4-,13-12+/t16-,17+,18+,19-,20+/m0/s1

> <InChIKey>
NAYPAUHEIPVULL-BWDSMMMSSA-N

> <SMILES>
O=C(CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H37NO6

> <Major_Isotope_Mass>
411.262087904

> <ALogP>
-3.6089999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00909

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Dinoprost

> <Precursor_SMILES>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O

> <Precursor_InChI>
InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1

> <Precursor_InChIKey>
PXGPLTODNUVGFL-YNNPMVKQSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
354.2406

$$$$
BTM00910
  CDK     09212211122D

 37 38  0  0  1  0  0  0  0  0999 V2000
    0.6627    9.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2877    8.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5563    6.7761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5616    5.6629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2495    4.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1772    3.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4894    2.2653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6252    1.2614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9160    1.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2282    0.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6549   -0.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9670   -1.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3937   -2.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9379    6.2725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7666    7.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395    5.5270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347    6.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8227    7.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3137    7.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9165    6.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4075    6.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0103    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5012    4.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3893    5.7880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1041    3.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1134   10.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8197   10.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5154   10.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8303    8.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5360    7.7997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5360    6.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8315    5.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427    4.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1443    6.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4510    5.5810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1258    7.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4175    8.5859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  4 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  2 15  1  0  0  0  0 
 14 16  1  1  0  0  0 
  3 17  1  1  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 16  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H40O11/c1-2-3-6-9-15(27)12-13-17-16(10-7-4-5-8-11-20(29)30)18(28)14-19(17)36-26-23(33)21(31)22(32)24(37-26)25(34)35/h4,7,12-13,15-17,19,21-24,26-27,31-33H,2-3,5-6,8-11,14H2,1H3,(H,29,30)(H,34,35)/b7-4-,13-12+/t15-,16+,17+,19+,21?,22?,23?,24?,26?/m0/s1

> <InChIKey>
UFDBHJNNSIXZHE-UTNVNLJCSA-N

> <SMILES>
O=C1[C@@H]([C@@H](/C=C/[C@@H](O)CCCCC)[C@@H](C1)OC2OC(C(O)=O)C(C(C2O)O)O)C/C=C\CCCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H40O11

> <Major_Isotope_Mass>
528.2570621

> <ALogP>
-3.686

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00910

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Dinoprostone

> <Precursor_SMILES>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O

> <Precursor_InChI>
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1

> <Precursor_InChIKey>
XEYBRNLFEZDVAW-ARSRFYASSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
352.2249

$$$$
BTM00911
  CDK     09212211122D

 37 38  0  0  1  0  0  0  0  0999 V2000
    2.3958   -5.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4966   -3.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378   -2.4756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7198   -1.6002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7146   -0.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110    0.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0059    2.1543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3023    2.9088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042    2.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5922    2.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8938    2.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1903    2.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4919    2.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965   -2.4871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0112   -3.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9263   -2.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3602   -1.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4838   -2.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9062   -2.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2050   -1.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6273   -0.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9261    0.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3485    1.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4721    0.3820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6472    2.8456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6566    8.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672    7.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6265    6.6503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9715    6.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823    5.1679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2971    4.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823    5.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8870    4.4224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5700    6.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8613    7.4490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2567    7.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423    8.9225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  4 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  2 15  1  0  0  0  0 
 14 16  1  1  0  0  0 
  3 17  1  1  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31  8  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H40O11/c1-2-3-6-9-15(36-26-23(33)21(31)22(32)24(37-26)25(34)35)12-13-17-16(18(27)14-19(17)28)10-7-4-5-8-11-20(29)30/h4,7,12-13,15-17,19,21-24,26,28,31-33H,2-3,5-6,8-11,14H2,1H3,(H,29,30)(H,34,35)/b7-4-,13-12+/t15-,16+,17+,19+,21?,22?,23?,24?,26?/m0/s1

> <InChIKey>
WULPIAKDBIYIDE-UTNVNLJCSA-N

> <SMILES>
O=C1[C@@H]([C@@H](/C=C/[C@@H](OC2OC(C(O)=O)C(C(C2O)O)O)CCCCC)[C@@H](C1)O)C/C=C\CCCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H40O11

> <Major_Isotope_Mass>
528.2570621

> <ALogP>
-3.686

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00911

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Dinoprostone

> <Precursor_SMILES>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O

> <Precursor_InChI>
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1

> <Precursor_InChIKey>
XEYBRNLFEZDVAW-ARSRFYASSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
352.2249

$$$$
BTM00912
  CDK     09212211122D

 37 38  0  0  1  0  0  0  0  0999 V2000
    6.7924   13.2651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9161   12.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7715   10.7924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1416   10.1818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4505    8.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8761    8.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1850    6.7796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0682    5.7782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6106    6.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9195    4.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3451    4.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6540    2.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0797    2.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1530   11.2966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3877   12.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6450   11.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4751   10.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4802    8.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    7.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    8.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5857    7.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2841    8.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123    7.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    6.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3139    8.5110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104    7.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104    6.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9047    5.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2002    6.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4919    5.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2188    7.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5254    8.4570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9059    8.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9171    9.9925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8941    3.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1878    3.2194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5898    3.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  4 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  2 15  1  0  0  0  0 
 14 16  1  1  0  0  0 
  3 17  1  1  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 26 25  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 26 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H40O11/c1-2-3-6-9-15(27)12-13-17-16(18(28)14-19(17)29)10-7-4-5-8-11-20(30)36-26-23(33)21(31)22(32)24(37-26)25(34)35/h4,7,12-13,15-17,19,21-24,26-27,29,31-33H,2-3,5-6,8-11,14H2,1H3,(H,34,35)/b7-4-,13-12+/t15-,16+,17+,19+,21?,22?,23?,24?,26?/m0/s1

> <InChIKey>
DWXBEJTWRGILDZ-UTNVNLJCSA-N

> <SMILES>
O=C1[C@@H]([C@@H](/C=C/[C@@H](O)CCCCC)[C@@H](C1)O)C/C=C\CCCC(=O)OC2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H40O11

> <Major_Isotope_Mass>
528.2570621

> <ALogP>
-3.8435000000000006

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00912

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Dinoprostone

> <Precursor_SMILES>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O

> <Precursor_InChI>
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1

> <Precursor_InChIKey>
XEYBRNLFEZDVAW-ARSRFYASSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
352.2249

$$$$
BTM00913
  CDK     09212211122D

 29 29  0  0  1  0  0  0  0  0999 V2000
    4.8876   -3.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8735   -2.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1715   -1.0385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8724   -0.2885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7182    1.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489    1.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946    3.3080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4096    4.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1747    3.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289    5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982    6.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525    7.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2217    8.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7504   -1.2919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3756   -2.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2826   -0.9829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5395   -0.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7563   -1.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1243   -0.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2755    0.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6434    1.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7946    2.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1626    3.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3794    2.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3137    5.0227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1868   -1.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189   -2.0996    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2781   -3.4915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5547   -2.8920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  4 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  2 15  1  0  0  0  0 
 14 16  1  1  0  0  0 
  3 17  1  1  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  2  0  0  0  0 
 27 16  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H32O8S/c1-2-3-6-9-15(21)12-13-17-16(10-7-4-5-8-11-20(23)24)18(22)14-19(17)28-29(25,26)27/h4,7,12-13,15-17,19,21H,2-3,5-6,8-11,14H2,1H3,(H,23,24)(H,25,26,27)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1

> <InChIKey>
WPLLMMNHGNTPRV-ARSRFYASSA-N

> <SMILES>
O=C1[C@@H]([C@@H](/C=C/[C@@H](O)CCCCC)[C@@H](C1)OS(O)(=O)=O)C/C=C\CCCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H32O8S

> <Major_Isotope_Mass>
432.18178898400004

> <ALogP>
-2.0901000000000005

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00913

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Dinoprostone

> <Precursor_SMILES>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O

> <Precursor_InChI>
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1

> <Precursor_InChIKey>
XEYBRNLFEZDVAW-ARSRFYASSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
352.2249

$$$$
BTM00914
  CDK     09212211122D

 29 29  0  0  1  0  0  0  0  0999 V2000
   -2.7274    4.1606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631    4.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511    3.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1479    4.2501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5172    3.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    4.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1015    3.9049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2558    2.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3165    4.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6858    4.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9008    5.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2701    4.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4851    5.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400    5.7235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6652    5.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    6.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3022    2.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6702    1.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214   -0.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6045   -0.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7556   -2.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4612   -3.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3101   -4.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579   -5.4541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5270   -5.7159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7793    0.3084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6251    1.8004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1212    1.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9904    3.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  4 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  2 15  1  0  0  0  0 
 14 16  1  1  0  0  0 
  3 17  1  1  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  2  0  0  0  0 
 27  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H32O8S/c1-2-3-6-9-15(28-29(25,26)27)12-13-17-16(18(21)14-19(17)22)10-7-4-5-8-11-20(23)24/h4,7,12-13,15-17,19,22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)(H,25,26,27)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1

> <InChIKey>
WQRKKSNXZJCXKT-ARSRFYASSA-N

> <SMILES>
O=C1[C@@H]([C@@H](/C=C/[C@@H](OS(O)(=O)=O)CCCCC)[C@@H](C1)O)C/C=C\CCCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H32O8S

> <Major_Isotope_Mass>
432.18178898400004

> <ALogP>
-2.0901000000000005

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00914

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Dinoprostone

> <Precursor_SMILES>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O

> <Precursor_InChI>
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1

> <Precursor_InChIKey>
XEYBRNLFEZDVAW-ARSRFYASSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
352.2249

$$$$
BTM00915
  CDK     09212211122D

 29 29  0  0  1  0  0  0  0  0999 V2000
    6.4728   -6.3455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4587   -5.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567   -3.7842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4576   -3.0342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3034   -1.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -0.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798    0.5624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9949    1.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106    1.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563    2.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1130    3.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2673    4.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6365    5.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3356   -4.0376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9608   -5.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678   -3.7286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1247   -3.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3415   -4.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095   -3.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8607   -1.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2287   -1.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3798    0.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7478    0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9646   -0.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7860    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4180    4.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2012    5.2618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2669    2.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8989    2.2771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  4 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  2 15  1  0  0  0  0 
 14 16  1  1  0  0  0 
  3 17  1  1  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 23  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H35NO6/c1-2-3-6-9-16(24)12-13-18-17(19(25)14-20(18)26)10-7-4-5-8-11-21(27)23-15-22(28)29/h4,7,12-13,16-18,20,24,26H,2-3,5-6,8-11,14-15H2,1H3,(H,23,27)(H,28,29)/b7-4-,13-12+/t16-,17+,18+,20+/m0/s1

> <InChIKey>
KADYPCYQZKGDSG-RHRBGHTKSA-N

> <SMILES>
O=C1[C@@H]([C@@H](/C=C/[C@@H](O)CCCCC)[C@@H](C1)O)C/C=C\CCCC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H35NO6

> <Major_Isotope_Mass>
409.24643784

> <ALogP>
-2.877900000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00915

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Dinoprostone

> <Precursor_SMILES>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O

> <Precursor_InChI>
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1

> <Precursor_InChIKey>
XEYBRNLFEZDVAW-ARSRFYASSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
352.2249

$$$$
BTM00916
  CDK     09212211122D

 20 20  0  0  1  0  0  0  0  0999 V2000
   -3.8977   -2.7300    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.4755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9081    0.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3152    1.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -0.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -1.9665    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    2.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    0.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    4.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    4.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    6.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    4.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  6  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H18O8S2/c11-3(1-19)4(2-20)17-10-7(14)5(12)6(13)8(18-10)9(15)16/h3-8,10-14,19-20H,1-2H2,(H,15,16)/t3-,4-,5?,6?,7?,8?,10?/m0/s1

> <InChIKey>
NBLHVUTZDQRNOU-FNHAOFCOSA-N

> <SMILES>
SC[C@H](O)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)CS

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H18O8S2

> <Major_Isotope_Mass>
330.04430953599996

> <ALogP>
-1.6208999999999993

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00916

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Dithiothreitol

> <Precursor_SMILES>
O[C@H](CS)[C@H](O)CS

> <Precursor_InChI>
InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m0/s1

> <Precursor_InChIKey>
VHJLVAABSRFDPM-IMJSIDKUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
154.0122

$$$$
BTM00917
  CDK     09212211122D

 20 20  0  0  1  0  0  0  0  0999 V2000
   -1.2802    3.2604    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800    1.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5789    1.0102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8781    1.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5787   -0.4898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2795   -1.2396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8776   -1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8774   -2.7400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187    7.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187    6.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0187    5.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802    6.2608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0187    4.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187    3.2606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187    4.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187    5.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9176    6.2608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9176    3.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2168    4.0102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174    1.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 15 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
 13  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H18O8S2/c11-3(1-19)4(12)2-20-10-7(15)5(13)6(14)8(18-10)9(16)17/h3-8,10-15,19H,1-2H2,(H,16,17)/t3-,4-,5?,6?,7?,8?,10?/m0/s1

> <InChIKey>
NGSHUSYJIZNULU-FNHAOFCOSA-N

> <SMILES>
S(C[C@H](O)[C@@H](O)CS)C1C(C(O)C(C(O1)C(O)=O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H18O8S2

> <Major_Isotope_Mass>
330.04430953599996

> <ALogP>
-1.8474999999999995

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00917

> <Reaction>
Thiol glucuronidation

> <Reaction_ID>
BTMR0179

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Dithiothreitol

> <Precursor_SMILES>
O[C@H](CS)[C@H](O)CS

> <Precursor_InChI>
InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m0/s1

> <Precursor_InChIKey>
VHJLVAABSRFDPM-IMJSIDKUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
154.0122

$$$$
BTM00918
  CDK     09212211122D

 12 11  0  0  1  0  0  0  0  0999 V2000
    7.7942   -1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632    0.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    0.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 10  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C4H10O5S3/c5-3(1-10)4(2-11)9-12(6,7)8/h3-5,10-11H,1-2H2,(H,6,7,8)/t3-,4-/m0/s1

> <InChIKey>
JVYFHYNVBNCVHP-IMJSIDKUSA-N

> <SMILES>
SC[C@H](O)[C@@H](OS(O)(=O)=O)CS

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C4H10O5S3

> <Major_Isotope_Mass>
233.96903642

> <ALogP>
-0.0250000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00918

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Dithiothreitol

> <Precursor_SMILES>
O[C@H](CS)[C@H](O)CS

> <Precursor_InChI>
InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m0/s1

> <Precursor_InChIKey>
VHJLVAABSRFDPM-IMJSIDKUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
154.0122

$$$$
BTM00919
  CDK     09212211122D

 28 27  0  0  1  0  0  0  0  0999 V2000
   12.9904    4.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    4.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5885    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    3.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8875    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    3.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    3.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
 11 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H25N3O8S3/c15-7(14(24)25)1-2-11(20)17-8(13(23)16-3-12(21)22)5-27-28-6-10(19)9(18)4-26/h7-10,18-19,26H,1-6,15H2,(H,16,23)(H,17,20)(H,21,22)(H,24,25)/t7?,8?,9-,10-/m0/s1

> <InChIKey>
AOYBZGMKZNBLAS-QLEHZGMVSA-N

> <SMILES>
S(C[C@H](O)[C@@H](O)CS)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H25N3O8S3

> <Major_Isotope_Mass>
459.08037776000003

> <ALogP>
-2.562699999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00919

> <Reaction>
GSH-conjugation of sulfhydryl

> <Reaction_ID>
BTMR0221

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Dithiothreitol

> <Precursor_SMILES>
O[C@H](CS)[C@H](O)CS

> <Precursor_InChI>
InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m0/s1

> <Precursor_InChIKey>
VHJLVAABSRFDPM-IMJSIDKUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
154.0122

$$$$
BTM00920
  CDK     09212211122D

 36 36  0  0  0  0  0  0  0  0999 V2000
   -2.9678   12.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9626   10.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2591   10.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6610   10.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646   10.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370   10.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2335   10.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5351   10.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315   10.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1332   10.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4296   10.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7312   10.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0277   10.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3293   10.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6257   10.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9273   10.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2238   10.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5254   10.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8218   11.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1235   10.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4199   11.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7215   10.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0180   11.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3196   10.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5607   10.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5712   12.4414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8707   13.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1611   12.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4581   13.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1693   10.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4708   10.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8511   10.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8520    8.6783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8705   14.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1694   15.4425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5713   15.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 25  3  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C28H52O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(29)35-28-25(32)23(30)24(31)26(36-28)27(33)34/h23-26,28,30-32H,2-21H2,1H3,(H,33,34)

> <InChIKey>
UKQZHYGVQJNMQX-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCCCCCCCCCCCCCCCCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C28H52O8

> <Major_Isotope_Mass>
516.366218624

> <ALogP>
-7.427900000000003

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00920

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Docosanoic acid

> <Precursor_SMILES>
CCCCCCCCCCCCCCCCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)

> <Precursor_InChIKey>
UKMSUNONTOPOIO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
340.3341

$$$$
BTM00921
  CDK     09212211122D

 28 27  0  0  0  0  0  0  0  0999 V2000
   27.2798   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2798   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4760   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.1769   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1769    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8779   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(26)25-22-24(27)28/h2-22H2,1H3,(H,25,26)(H,27,28)

> <InChIKey>
YQPHTLSGFSVOOM-UHFFFAOYSA-N

> <SMILES>
O=C(CCCCCCCCCCCCCCCCCCCCC)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H47NO3

> <Major_Isotope_Mass>
397.355594364

> <ALogP>
-6.4623000000000035

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00921

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Docosanoic acid

> <Precursor_SMILES>
CCCCCCCCCCCCCCCCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)

> <Precursor_InChIKey>
UKMSUNONTOPOIO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
340.3341

$$$$
BTM00922
  CDK     09212211122D

 28 28  0  0  0  0  0  0  0  0999 V2000
   14.2773    4.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2722    5.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5686    6.3109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9705    6.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6741    5.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3725    6.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0760    5.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7744    6.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4780    5.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1764    6.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799    5.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783    6.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819    5.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0198    6.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0249    7.7571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3162    5.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178    6.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6283    7.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9278    8.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182    7.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5152    8.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2264    6.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5279    5.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9082    5.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9091    4.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9276   10.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2265   10.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284   10.7669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 17 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H30O10/c19-11(20)9-7-5-3-1-2-4-6-8-10-12(21)27-18-15(24)13(22)14(23)16(28-18)17(25)26/h13-16,18,22-24H,1-10H2,(H,19,20)(H,25,26)

> <InChIKey>
XSPUVGHFVYQLOG-UHFFFAOYSA-N

> <SMILES>
O=C(O)CCCCCCCCCCC(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H30O10

> <Major_Isotope_Mass>
406.18389716

> <ALogP>
-4.5162

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00922

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Dodecanedioic acid

> <Precursor_SMILES>
OC(=O)CCCCCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)

> <Precursor_InChIKey>
TVIDDXQYHWJXFK-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
230.1518

$$$$
BTM00923
  CDK     09212211122D

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 14  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H25NO5/c16-12(15-11-14(19)20)9-7-5-3-1-2-4-6-8-10-13(17)18/h1-11H2,(H,15,16)(H,17,18)(H,19,20)

> <InChIKey>
PKSHJFXDQYGXJP-UHFFFAOYSA-N

> <SMILES>
O=C(O)CCCCCCCCCCC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H25NO5

> <Major_Isotope_Mass>
287.1732729

> <ALogP>
-3.5506000000000006

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00923

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Dodecanedioic acid

> <Precursor_SMILES>
OC(=O)CCCCCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)

> <Precursor_InChIKey>
TVIDDXQYHWJXFK-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
230.1518

$$$$
BTM00924
  CDK     09212211122D

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.9671    1.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636    1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2587    3.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569    4.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5554    4.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8572    3.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621    1.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5653    1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1639    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4602    1.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619    1.2243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3345    1.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450    3.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445    4.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348    3.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2318    4.2186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9430    1.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2445    1.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248    1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6257   -0.3040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442    5.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9431    6.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3451    6.4598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 12  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H19NO8/c15-4-3-6-1-2-7(16)8(5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14,16-19H,3-4,15H2,(H,20,21)

> <InChIKey>
VFNIABIHYUQGBJ-UHFFFAOYSA-N

> <SMILES>
O(C1=C(O)C=CC(=C1)CCN)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H19NO8

> <Major_Isotope_Mass>
329.11106656799996

> <ALogP>
-0.8906999999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00924

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Dopamine

> <Precursor_SMILES>
NCCC1=CC(O)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2

> <Precursor_InChIKey>
VYFYYTLLBUKUHU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
153.0789

$$$$
BTM00925
  CDK     09212211122D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -1.3139    7.7766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3089    6.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068    5.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2896    6.2847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012    4.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976    3.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5997    4.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6054    5.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8961    3.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1978    4.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4942    3.2578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    5.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017    4.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9012    3.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1916    4.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4886    3.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1998    5.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5013    6.2667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8816    6.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8825    7.7842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1999    1.0200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018    1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 12  4  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H19NO8/c15-4-3-6-1-2-8(7(16)5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14,16-19H,3-4,15H2,(H,20,21)

> <InChIKey>
CQASRCDNLNMIJY-UHFFFAOYSA-N

> <SMILES>
OC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=CC(=C1)CCN

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H19NO8

> <Major_Isotope_Mass>
329.111066568

> <ALogP>
-0.8906999999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00925

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Dopamine

> <Precursor_SMILES>
NCCC1=CC(O)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2

> <Precursor_InChIKey>
VYFYYTLLBUKUHU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
153.0789

$$$$
BTM00924
  CDK     09212211122D

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.9671    1.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636    1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2587    3.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569    4.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5554    4.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8572    3.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621    1.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5653    1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1639    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4602    1.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619    1.2243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3345    1.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450    3.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445    4.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348    3.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2318    4.2186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9430    1.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2445    1.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248    1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6257   -0.3040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442    5.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9431    6.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3451    6.4598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 12  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H19NO8/c15-4-3-6-1-2-7(16)8(5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14,16-19H,3-4,15H2,(H,20,21)

> <InChIKey>
VFNIABIHYUQGBJ-UHFFFAOYSA-N

> <SMILES>
O(C1=C(O)C=CC(=C1)CCN)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H19NO8

> <Major_Isotope_Mass>
329.11106656799996

> <ALogP>
-0.8906999999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00924

> <Reaction>
3-OH-Glucuronidation of a phenolic compound

> <Reaction_ID>
BTMR1231

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Dopamine

> <Precursor_SMILES>
NCCC1=CC(O)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2

> <Precursor_InChIKey>
VYFYYTLLBUKUHU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
153.0789

$$$$
BTM00926
  CDK     09212211122D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.3044    0.4244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0052    1.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047    2.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038    3.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948    3.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938    2.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5934    1.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938    0.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8924    0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1914    1.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4905    0.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9024    0.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6033    1.1746    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389    2.3235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5673    2.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H11NO5S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13)

> <InChIKey>
NZKRYJGNYPYXJZ-UHFFFAOYSA-N

> <SMILES>
O(C1=C(O)C=CC(=C1)CCN)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H11NO5S

> <Major_Isotope_Mass>
233.035793452

> <ALogP>
0.5187000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00926

> <Reaction>
3-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0196

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Dopamine

> <Precursor_SMILES>
NCCC1=CC(O)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2

> <Precursor_InChIKey>
VYFYYTLLBUKUHU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
153.0789

$$$$
4-(2-Aminoethyl)-2-methoxyphenol
  CDK     09212211122D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0353   -1.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3543    0.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439   -1.3896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4250   -3.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130   -3.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1413   -4.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966   -4.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4613   -5.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450   -6.5713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  1  3  1  0  0  0  0 
  2  4  2  0  0  0  0 
  2  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  5  8  2  0  0  0  0 
  7  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  8  9  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3

> <InChIKey>
DIVQKHQLANKJQO-UHFFFAOYSA-N

> <SMILES>
COC1=CC(CCN)=CC=C1O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H13NO2

> <Major_Isotope_Mass>
167.0946

> <ALogP>


> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>


> <Reaction>
Catechol O-methylation

> <Reaction_ID>
BTMR0212

> <Enzyme(s)>
EC 2.1.1.6

> <Biosystem>
HUMAN

> <Precursor_ID>
Dopamine

> <Precursor_SMILES>
NCCC1=CC(O)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2

> <Precursor_InChIKey>
VYFYYTLLBUKUHU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
153.0789

$$$$
BTM00927
  CDK     09212211122D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -2.5640    0.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2648    1.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2644    2.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5634    3.3574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352    3.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3342    2.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0342    0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327    0.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318    1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2308    0.3574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5634    4.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  4 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H13NO2/c1-12-9-3-2-7(4-5-10)6-8(9)11/h2-3,6,11H,4-5,10H2,1H3

> <InChIKey>
WJXQFVMTIGJBFX-UHFFFAOYSA-N

> <SMILES>
OC1=C(OC)C=CC(=C1)CCN

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H13NO2

> <Major_Isotope_Mass>
167.094628656

> <ALogP>
1.162500000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00927

> <Reaction>
Catechol O-methylation

> <Reaction_ID>
BTMR0213

> <Enzyme(s)>
EC 2.1.1.6

> <Biosystem>
HUMAN

> <Precursor_ID>
Dopamine

> <Precursor_SMILES>
NCCC1=CC(O)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2

> <Precursor_InChIKey>
VYFYYTLLBUKUHU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
153.0789

$$$$
BTM00928
  CDK     09212211122D

 27 28  0  0  0  0  0  0  0  0999 V2000
    4.5570   -0.0984    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0350   -0.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0653    1.3129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2555    0.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2505    2.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484    2.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520    2.1392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9428    4.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392    5.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5413    4.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470    2.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8377    5.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1394    4.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4358    5.1661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5619   -1.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496    2.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6601    4.4029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9596    5.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500    4.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5470    5.1622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2582    2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5597    2.1572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9400    2.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9409    0.6397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9594    6.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2583    7.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6602    7.4035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  1 15  1  0  0  0  0 
 16  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H19NO11S/c15-4-3-6-1-2-7(8(5-6)26-27(21,22)23)24-14-11(18)9(16)10(17)12(25-14)13(19)20/h1-2,5,9-12,14,16-18H,3-4,15H2,(H,19,20)(H,21,22,23)

> <InChIKey>
RKMTULKWFYMDJN-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(OC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=CC(=C1)CCN)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H19NO11S

> <Major_Isotope_Mass>
409.067881428

> <ALogP>
-1.2834999999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00928

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
BTM00926

> <Precursor_SMILES>
O(C1=C(O)C=CC(=C1)CCN)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C8H11NO5S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13)

> <Precursor_InChIKey>
NZKRYJGNYPYXJZ-UHFFFAOYSA-N

> <Precursor_ALogP>
0.5187000000000004

> <Precursor_Major_Isotope_Mass>
233.035793452

$$$$
BTM00929
  CDK     09212211122D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.9141    2.1224    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4013    3.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4369    1.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9139    0.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6147   -0.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6142   -1.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9133   -2.3782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3147   -2.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843   -1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839   -0.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3157    0.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2829    0.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5819   -0.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8810    0.6218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2133    2.8722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2123   -4.6282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9133   -3.8782    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361   -3.6177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002   -5.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  1 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  2  0  0  0  0 
 17  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H11NO8S2/c9-4-3-6-1-2-7(16-18(10,11)12)8(5-6)17-19(13,14)15/h1-2,5H,3-4,9H2,(H,10,11,12)(H,13,14,15)

> <InChIKey>
RLMMJRPPTLGXMK-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(OC1=C(OS(O)(=O)=O)C=CC(=C1)CCN)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H11NO8S2

> <Major_Isotope_Mass>
312.992608312

> <ALogP>
0.12590000000000046

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00929

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
BTM00926

> <Precursor_SMILES>
O(C1=C(O)C=CC(=C1)CCN)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C8H11NO5S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13)

> <Precursor_InChIKey>
NZKRYJGNYPYXJZ-UHFFFAOYSA-N

> <Precursor_ALogP>
0.5187000000000004

> <Precursor_Major_Isotope_Mass>
233.035793452

$$$$
BTM00930
  CDK     09212211122D

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.9515    5.6961    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4334    7.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248    5.4303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569    4.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2587    3.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636    1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671    1.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5653    1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621    1.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1639    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4602    1.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619    1.2243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8572    3.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5554    4.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    6.4508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3345    1.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450    3.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445    4.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348    3.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2318    4.2186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9430    1.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2445    1.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248    1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6257   -0.3040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442    5.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9431    6.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3451    6.4598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  9 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  5 14  1  0  0  0  0 
  1 15  1  0  0  0  0 
 16  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H19NO11S/c15-4-3-6-1-2-7(26-27(21,22)23)8(5-6)24-14-11(18)9(16)10(17)12(25-14)13(19)20/h1-2,5,9-12,14,16-18H,3-4,15H2,(H,19,20)(H,21,22,23)

> <InChIKey>
CPJWWZRNHDBPAB-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(OC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C(CCN)C=C1)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H19NO11S

> <Major_Isotope_Mass>
409.067881428

> <ALogP>
-1.2834999999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00930

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Dopamine 4-O-sulfate

> <Precursor_SMILES>
NCCC1=CC(O)=C(OS(O)(=O)=O)C=C1

> <Precursor_InChI>
InChI=1S/C8H11NO5S/c9-4-3-6-1-2-8(7(10)5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13)

> <Precursor_InChIKey>
DEKNNWJXAQTLFA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
233.0357

$$$$
BTM00930
  CDK     09212211122D

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.9515    5.6961    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4334    7.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248    5.4303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569    4.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2587    3.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636    1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671    1.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5653    1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621    1.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1639    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4602    1.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619    1.2243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8572    3.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5554    4.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    6.4508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3345    1.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450    3.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445    4.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348    3.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2318    4.2186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9430    1.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2445    1.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248    1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6257   -0.3040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442    5.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9431    6.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3451    6.4598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  9 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  5 14  1  0  0  0  0 
  1 15  1  0  0  0  0 
 16  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H19NO11S/c15-4-3-6-1-2-7(26-27(21,22)23)8(5-6)24-14-11(18)9(16)10(17)12(25-14)13(19)20/h1-2,5,9-12,14,16-18H,3-4,15H2,(H,19,20)(H,21,22,23)

> <InChIKey>
CPJWWZRNHDBPAB-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(OC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C(CCN)C=C1)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H19NO11S

> <Major_Isotope_Mass>
409.067881428

> <ALogP>
-1.2834999999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00930

> <Reaction>
3-OH-Glucuronidation of a phenolic compound

> <Reaction_ID>
BTMR1231

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Dopamine 4-O-sulfate

> <Precursor_SMILES>
NCCC1=CC(O)=C(OS(O)(=O)=O)C=C1

> <Precursor_InChI>
InChI=1S/C8H11NO5S/c9-4-3-6-1-2-8(7(10)5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13)

> <Precursor_InChIKey>
DEKNNWJXAQTLFA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
233.0357

$$$$
BTM00929
  CDK     09212211122D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.9141    2.1224    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4013    3.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4369    1.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9139    0.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6147   -0.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6142   -1.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9133   -2.3782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3147   -2.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843   -1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839   -0.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3157    0.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2829    0.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5819   -0.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8810    0.6218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2133    2.8722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2123   -4.6282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9133   -3.8782    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361   -3.6177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002   -5.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  1 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  2  0  0  0  0 
 17  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H11NO8S2/c9-4-3-6-1-2-7(16-18(10,11)12)8(5-6)17-19(13,14)15/h1-2,5H,3-4,9H2,(H,10,11,12)(H,13,14,15)

> <InChIKey>
RLMMJRPPTLGXMK-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(OC1=C(OS(O)(=O)=O)C=CC(=C1)CCN)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H11NO8S2

> <Major_Isotope_Mass>
312.992608312

> <ALogP>
0.12590000000000046

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00929

> <Reaction>
3-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0196

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Dopamine 4-O-sulfate

> <Precursor_SMILES>
NCCC1=CC(O)=C(OS(O)(=O)=O)C=C1

> <Precursor_InChI>
InChI=1S/C8H11NO5S/c9-4-3-6-1-2-8(7(10)5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13)

> <Precursor_InChIKey>
DEKNNWJXAQTLFA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
233.0357

$$$$
BTM00931
  CDK     09212211122D

 31 31  0  0  0  0  0  0  0  0999 V2000
    5.7723   -3.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5225   -1.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7725   -0.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2725   -0.5215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5225    0.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0225    0.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7725   -0.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0225   -1.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2725   -0.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0225    0.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5225    0.7776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7723    2.0774    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2723    2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5221    3.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0221    3.3759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2719    4.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217    5.9740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2281    4.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9783    5.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4783    5.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281    4.6741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2285    7.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7285    7.2719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4787    8.5713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2719    4.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7719    4.6755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    5.9742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2715    7.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5213    8.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2711    9.8714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213    8.5720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  5 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
 14 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H26N4O8S/c19-4-3-9-5-12(23)16(27)13(6-9)31-8-11(17(28)21-7-15(25)26)22-14(24)2-1-10(20)18(29)30/h5-6,10-11,23,27H,1-4,7-8,19-20H2,(H,21,28)(H,22,24)(H,25,26)(H,29,30)

> <InChIKey>
YTAAHCYRCMYQCJ-UHFFFAOYSA-N

> <SMILES>
OC1=C(O)C(=CC(=C1)CCN)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H26N4O8S

> <Major_Isotope_Mass>
458.147134792

> <ALogP>
-1.9057000000000015

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00931

> <Reaction>
GSH-conjugation of quinone

> <Reaction_ID>
BTMR0231

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Dopamine quinone

> <Precursor_SMILES>
NCCC1=CC(=O)C(=O)C=C1

> <Precursor_InChI>
InChI=1S/C8H9NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5H,3-4,9H2

> <Precursor_InChIKey>
PQPXZWUZIOASKS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
151.0633

$$$$
BTM00932
  CDK     09212211122D

 31 31  0  0  0  0  0  0  0  0999 V2000
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -5.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962   -0.7508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7951   -1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7948   -3.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0942   -0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3931   -1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6923   -0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6925    0.7483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9912   -1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2904   -0.7521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9910   -3.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1968   -3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976   -3.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4957   -3.7508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4954   -5.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7943   -6.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7941   -7.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0935   -5.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  8 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
 14 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H26N4O8S/c19-6-5-9-1-3-12(23)15(27)16(9)31-8-11(17(28)21-7-14(25)26)22-13(24)4-2-10(20)18(29)30/h1,3,10-11,23,27H,2,4-8,19-20H2,(H,21,28)(H,22,24)(H,25,26)(H,29,30)

> <InChIKey>
BDGBAFJLAOHFEG-UHFFFAOYSA-N

> <SMILES>
OC1=C(O)C=CC(=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)CCN

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H26N4O8S

> <Major_Isotope_Mass>
458.14713479200003

> <ALogP>
-1.9057000000000015

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00932

> <Reaction>
GSH-conjugation of quinone

> <Reaction_ID>
BTMR0231

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Dopamine quinone

> <Precursor_SMILES>
NCCC1=CC(=O)C(=O)C=C1

> <Precursor_InChI>
InChI=1S/C8H9NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5H,3-4,9H2

> <Precursor_InChIKey>
PQPXZWUZIOASKS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
151.0633

$$$$
BTM00933
  CDK     09212211122D

 40 42  0  0  1  0  0  0  0  0999 V2000
  -12.0150   11.0773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7159   10.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4169   11.0778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7156    8.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0151    8.0767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0156    6.5759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.3148    5.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6137    6.5763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3150    4.3261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7166    5.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4171    6.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4166    8.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1180    5.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8190    6.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5199    5.8267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2209    6.5767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2209    8.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5199    8.8267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9219    8.8267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9219    5.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6228    6.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6233    8.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3243    8.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3240   10.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752    8.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743    8.8267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9757    6.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3233    5.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5733    8.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5786    6.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8755    5.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1684    6.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4628    5.7858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1818    8.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4859    8.7908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8663    8.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723   10.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8701    4.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1664    3.5485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683    3.5579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  4 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 16 15  1  6  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 16 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 21 28  1  0  0  0  0 
 29 26  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 31 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 38 40  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H26N2O14/c27-14-8-9(1-2-15(14)39-24-18(30)16(28)17(29)19(40-24)23(37)38)5-11(20(31)32)25-4-3-10-6-12(21(33)34)26-13(7-10)22(35)36/h1-4,6,8,11,13,16-19,24-25,27-30H,5,7H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)/b4-3+/t11-,13-,16?,17?,18?,19?,24?/m0/s1

> <InChIKey>
MLHRHHICMYTHRA-QUZZEKTLSA-N

> <SMILES>
O=C(O)C1=N[C@H](C(=O)O)CC(=C1)/C=C/N[C@H](C(=O)O)CC2=CC(O)=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H26N2O14

> <Major_Isotope_Mass>
566.138403512

> <ALogP>
-1.7305000000000006

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00933

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Dopaxanthin

> <Precursor_SMILES>
OC(=O)[C@H](CC1=CC(O)=C(O)C=C1)N\C=C\C1=CC(=N[C@@H](C1)C(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C18H18N2O8/c21-14-2-1-9(8-15(14)22)5-11(16(23)24)19-4-3-10-6-12(17(25)26)20-13(7-10)18(27)28/h1-4,6,8,11,13,19,21-22H,5,7H2,(H,23,24)(H,25,26)(H,27,28)/b4-3+/t11-,13-/m0/s1

> <Precursor_InChIKey>
HPGIHKRKXOXOJB-JXSWWZISSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
390.1063

$$$$
BTM00934
  CDK     09212211122D

 40 42  0  0  1  0  0  0  0  0999 V2000
  -12.3642    7.1401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0650    6.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7661    7.1405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0648    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3643    4.1394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3648    2.6386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.6639    1.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9628    2.6390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6642    0.3888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0657    1.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7662    2.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7657    4.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4672    1.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1681    2.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8691    1.8894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5701    2.6394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5701    4.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8691    4.8894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2710    4.8894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2710    1.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720    2.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9725    4.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6734    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6732    6.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261    4.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251    4.8894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6266    2.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6725    1.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6260    7.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433    6.3853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2460    7.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2513    8.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5551    9.3624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9541    9.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9645   10.8852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6314    8.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645    9.3855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5422    6.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8440    7.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5365    4.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  4 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 16 15  1  6  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 16 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 21 28  1  0  0  0  0 
 29 24  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 31 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 38 40  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H26N2O14/c27-14-2-1-9(8-15(14)39-24-18(30)16(28)17(29)19(40-24)23(37)38)5-11(20(31)32)25-4-3-10-6-12(21(33)34)26-13(7-10)22(35)36/h1-4,6,8,11,13,16-19,24-25,27-30H,5,7H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)/b4-3+/t11-,13-,16?,17?,18?,19?,24?/m0/s1

> <InChIKey>
FZLMSLZAYCKXPY-QUZZEKTLSA-N

> <SMILES>
O=C(O)C1=N[C@H](C(=O)O)CC(=C1)/C=C/N[C@H](C(=O)O)CC2=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=C(O)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H26N2O14

> <Major_Isotope_Mass>
566.1384035120001

> <ALogP>
-1.7305000000000006

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00934

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Dopaxanthin

> <Precursor_SMILES>
OC(=O)[C@H](CC1=CC(O)=C(O)C=C1)N\C=C\C1=CC(=N[C@@H](C1)C(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C18H18N2O8/c21-14-2-1-9(8-15(14)22)5-11(16(23)24)19-4-3-10-6-12(17(25)26)20-13(7-10)18(27)28/h1-4,6,8,11,13,19,21-22H,5,7H2,(H,23,24)(H,25,26)(H,27,28)/b4-3+/t11-,13-/m0/s1

> <Precursor_InChIKey>
HPGIHKRKXOXOJB-JXSWWZISSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
390.1063

$$$$
BTM00934
  CDK     09212211122D

 40 42  0  0  1  0  0  0  0  0999 V2000
  -12.3642    7.1401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0650    6.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7661    7.1405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0648    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3643    4.1394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3648    2.6386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.6639    1.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9628    2.6390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6642    0.3888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0657    1.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7662    2.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7657    4.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4672    1.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1681    2.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8691    1.8894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5701    2.6394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5701    4.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8691    4.8894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2710    4.8894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2710    1.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720    2.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9725    4.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6734    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6732    6.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261    4.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251    4.8894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6266    2.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6725    1.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6260    7.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433    6.3853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2460    7.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2513    8.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5551    9.3624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9541    9.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9645   10.8852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6314    8.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645    9.3855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5422    6.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8440    7.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5365    4.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  4 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 16 15  1  6  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 16 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 21 28  1  0  0  0  0 
 29 24  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 31 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 38 40  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H26N2O14/c27-14-2-1-9(8-15(14)39-24-18(30)16(28)17(29)19(40-24)23(37)38)5-11(20(31)32)25-4-3-10-6-12(21(33)34)26-13(7-10)22(35)36/h1-4,6,8,11,13,16-19,24-25,27-30H,5,7H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)/b4-3+/t11-,13-,16?,17?,18?,19?,24?/m0/s1

> <InChIKey>
FZLMSLZAYCKXPY-QUZZEKTLSA-N

> <SMILES>
O=C(O)C1=N[C@H](C(=O)O)CC(=C1)/C=C/N[C@H](C(=O)O)CC2=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=C(O)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H26N2O14

> <Major_Isotope_Mass>
566.1384035120001

> <ALogP>
-1.7305000000000006

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00934

> <Reaction>
3-OH-Glucuronidation of a phenolic compound

> <Reaction_ID>
BTMR1231

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Dopaxanthin

> <Precursor_SMILES>
OC(=O)[C@H](CC1=CC(O)=C(O)C=C1)N\C=C\C1=CC(=N[C@@H](C1)C(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C18H18N2O8/c21-14-2-1-9(8-15(14)22)5-11(16(23)24)19-4-3-10-6-12(17(25)26)20-13(7-10)18(27)28/h1-4,6,8,11,13,19,21-22H,5,7H2,(H,23,24)(H,25,26)(H,27,28)/b4-3+/t11-,13-/m0/s1

> <Precursor_InChIKey>
HPGIHKRKXOXOJB-JXSWWZISSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
390.1063

$$$$
BTM00935
  CDK     09212211122D

 32 33  0  0  1  0  0  0  0  0999 V2000
   -9.5514    6.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2523    5.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9533    6.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2520    4.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5515    3.4860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5520    1.9852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.8512    1.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1501    1.9856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8514   -0.2646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2530    1.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9535    1.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9530    3.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6544    1.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3554    1.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0563    1.2360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7573    1.9860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7573    3.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0563    4.2360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583    4.2360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583    1.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8408    1.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    3.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393    4.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396    5.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    3.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7379    4.2360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4393    1.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403    1.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7376    5.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4387    6.4867    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4031    7.6356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747    7.6359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  4 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 16 15  1  6  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 16 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 21 28  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  2  0  0  0  0 
 30 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H18N2O11S/c21-14-2-1-9(8-15(14)31-32(28,29)30)5-11(16(22)23)19-4-3-10-6-12(17(24)25)20-13(7-10)18(26)27/h1-4,6,8,11,13,19,21H,5,7H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29,30)/b4-3+/t11-,13-/m0/s1

> <InChIKey>
KWOJHJOLYVOYHZ-JXSWWZISSA-N

> <SMILES>
O=C(O)C1=N[C@H](C(=O)O)CC(=C1)/C=C/N[C@H](C(=O)O)CC2=CC(OS(O)(=O)=O)=C(O)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H18N2O11S

> <Major_Isotope_Mass>
470.06313039599996

> <ALogP>
-0.32109999999999916

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00935

> <Reaction>
3-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0196

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Dopaxanthin

> <Precursor_SMILES>
OC(=O)[C@H](CC1=CC(O)=C(O)C=C1)N\C=C\C1=CC(=N[C@@H](C1)C(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C18H18N2O8/c21-14-2-1-9(8-15(14)22)5-11(16(23)24)19-4-3-10-6-12(17(25)26)20-13(7-10)18(27)28/h1-4,6,8,11,13,19,21-22H,5,7H2,(H,23,24)(H,25,26)(H,27,28)/b4-3+/t11-,13-/m0/s1

> <Precursor_InChIKey>
HPGIHKRKXOXOJB-JXSWWZISSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
390.1063

$$$$
BTM00936
  CDK     09212211122D

 29 30  0  0  1  0  0  0  0  0999 V2000
   -8.4435    7.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1444    6.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8455    7.1267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1441    4.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4437    4.1257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4441    2.6248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7433    1.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0422    2.6253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7435    0.3751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1451    1.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8456    2.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8451    4.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5465    1.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475    2.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9485    1.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6494    2.6257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6494    4.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9485    4.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6496    4.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6496    1.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486    2.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9482    4.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2472    4.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2474    6.3765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5467    4.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8458    4.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5472    2.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2482    1.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    7.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  4 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 16 15  1  6  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 16 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 21 28  1  0  0  0  0 
 24 29  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H20N2O8/c1-29-16-9-10(2-3-15(16)22)6-12(17(23)24)20-5-4-11-7-13(18(25)26)21-14(8-11)19(27)28/h2-5,7,9,12,14,20,22H,6,8H2,1H3,(H,23,24)(H,25,26)(H,27,28)/b5-4+/t12-,14-/m0/s1

> <InChIKey>
REDZDBWKMMFUGT-ZWYFHCDOSA-N

> <SMILES>
O=C(O)C1=N[C@H](C(=O)O)CC(=C1)/C=C/N[C@H](C(=O)O)CC2=CC(OC)=C(O)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H20N2O8

> <Major_Isotope_Mass>
404.12196559999995

> <ALogP>
0.32270000000000065

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00936

> <Reaction>
Catechol O-methylation

> <Reaction_ID>
BTMR0212

> <Enzyme(s)>
EC 2.1.1.6

> <Biosystem>
HUMAN

> <Precursor_ID>
Dopaxanthin

> <Precursor_SMILES>
OC(=O)[C@H](CC1=CC(O)=C(O)C=C1)N\C=C\C1=CC(=N[C@@H](C1)C(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C18H18N2O8/c21-14-2-1-9(8-15(14)22)5-11(16(23)24)19-4-3-10-6-12(17(25)26)20-13(7-10)18(27)28/h1-4,6,8,11,13,19,21-22H,5,7H2,(H,23,24)(H,25,26)(H,27,28)/b4-3+/t11-,13-/m0/s1

> <Precursor_InChIKey>
HPGIHKRKXOXOJB-JXSWWZISSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
390.1063

$$$$
BTM00937
  CDK     09212211122D

 29 30  0  0  1  0  0  0  0  0999 V2000
   -8.1185    8.8131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8193    8.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5204    8.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8191    6.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1186    5.8125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1191    4.3117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4183    3.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7172    4.3121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4185    2.0619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8201    3.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5206    4.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5201    5.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2215    3.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9225    4.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6234    3.5625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3244    4.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3244    5.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6234    6.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746    6.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746    3.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2737    4.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732    5.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    6.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5725    8.0633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718    5.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    6.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722    4.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5732    3.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4698    5.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  4 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 16 15  1  6  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 16 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 21 28  1  0  0  0  0 
 26 29  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H20N2O8/c1-29-16-3-2-10(9-15(16)22)6-12(17(23)24)20-5-4-11-7-13(18(25)26)21-14(8-11)19(27)28/h2-5,7,9,12,14,20,22H,6,8H2,1H3,(H,23,24)(H,25,26)(H,27,28)/b5-4+/t12-,14-/m0/s1

> <InChIKey>
DETOIQLCKFLTMO-ZWYFHCDOSA-N

> <SMILES>
O=C(O)C1=N[C@H](C(=O)O)CC(=C1)/C=C/N[C@H](C(=O)O)CC2=CC(O)=C(OC)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H20N2O8

> <Major_Isotope_Mass>
404.12196559999995

> <ALogP>
0.32270000000000065

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00937

> <Reaction>
Catechol O-methylation

> <Reaction_ID>
BTMR0213

> <Enzyme(s)>
EC 2.1.1.6

> <Biosystem>
HUMAN

> <Precursor_ID>
Dopaxanthin

> <Precursor_SMILES>
OC(=O)[C@H](CC1=CC(O)=C(O)C=C1)N\C=C\C1=CC(=N[C@@H](C1)C(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C18H18N2O8/c21-14-2-1-9(8-15(14)22)5-11(16(23)24)19-4-3-10-6-12(17(25)26)20-13(7-10)18(27)28/h1-4,6,8,11,13,19,21-22H,5,7H2,(H,23,24)(H,25,26)(H,27,28)/b4-3+/t11-,13-/m0/s1

> <Precursor_InChIKey>
HPGIHKRKXOXOJB-JXSWWZISSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
390.1063

$$$$
BTM00938
  CDK     09212211122D

 32 33  0  0  1  0  0  0  0  0999 V2000
    3.8970    0.7492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989    0.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5976    2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    3.7498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976    5.2506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1968    6.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4957    5.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970    7.5004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986    6.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    5.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986    3.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    5.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    5.9998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    5.2498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1962    5.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962    7.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    3.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962    2.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1957    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4947    0.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4949   -0.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942    1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0933    0.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7947    3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4957    3.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3923    5.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0933    5.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0933    3.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942    5.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4952    5.2498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  4 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 16 15  1  1  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 16 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 20 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 17  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H21N3O9/c24-15-2-1-10(8-16(15)25)5-12(18(28)22-9-17(26)27)21-4-3-11-6-13(19(29)30)23-14(7-11)20(31)32/h1-4,6,8,12,14,21,24-25H,5,7,9H2,(H,22,28)(H,26,27)(H,29,30)(H,31,32)/b4-3+/t12-,14-/m0/s1

> <InChIKey>
QHCXJYVJSWINTR-QDQAJNKBSA-N

> <SMILES>
O=C(O)C1=N[C@H](C(=O)O)CC(=C1)/C=C/N[C@H](C(=O)NCC(O)=O)CC2=CC(O)=C(O)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H21N3O9

> <Major_Isotope_Mass>
447.12777925200004

> <ALogP>
-0.7648999999999996

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00938

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Dopaxanthin

> <Precursor_SMILES>
OC(=O)[C@H](CC1=CC(O)=C(O)C=C1)N\C=C\C1=CC(=N[C@@H](C1)C(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C18H18N2O8/c21-14-2-1-9(8-15(14)22)5-11(16(23)24)19-4-3-10-6-12(17(25)26)20-13(7-10)18(27)28/h1-4,6,8,11,13,19,21-22H,5,7H2,(H,23,24)(H,25,26)(H,27,28)/b4-3+/t11-,13-/m0/s1

> <Precursor_InChIKey>
HPGIHKRKXOXOJB-JXSWWZISSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
390.1063

$$$$
BTM00939
  CDK     09212211122D

 32 33  0  0  1  0  0  0  0  0999 V2000
   -4.5466    9.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2474    8.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9485    9.3766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2472    7.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5467    6.3756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5472    4.8747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8464    4.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1453    4.8752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2482    4.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486    4.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9482    6.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496    4.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494    4.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9485    4.1256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475    4.8756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2475    6.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9485    7.1256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5465    7.1256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5465    4.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8456    4.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8451    6.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441    7.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1444    8.6264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4437    6.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7427    7.1256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4441    4.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1451    4.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4452   -0.3746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1460    0.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8471   -0.3751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1458    1.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8466    2.6249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  7  8  2  0  0  0  0 
  6  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  4 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 15 14  1  6  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 15 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 20 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H21N3O9/c24-15-2-1-10(8-16(15)25)6-13(19(29)30)21-4-3-11-5-12(18(28)22-9-17(26)27)23-14(7-11)20(31)32/h1-4,7-8,12-13,21,24-25H,5-6,9H2,(H,22,28)(H,26,27)(H,29,30)(H,31,32)/b4-3+/t12-,13-/m0/s1

> <InChIKey>
PDMRPBJIHRLETH-GFSGRHGLSA-N

> <SMILES>
O=C(O)C1=N[C@H](C(=O)NCC(O)=O)CC(=C1)/C=C/N[C@H](C(=O)O)CC2=CC(O)=C(O)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H21N3O9

> <Major_Isotope_Mass>
447.12777925200004

> <ALogP>
-0.7648999999999996

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00939

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Dopaxanthin

> <Precursor_SMILES>
OC(=O)[C@H](CC1=CC(O)=C(O)C=C1)N\C=C\C1=CC(=N[C@@H](C1)C(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C18H18N2O8/c21-14-2-1-9(8-15(14)22)5-11(16(23)24)19-4-3-10-6-12(17(25)26)20-13(7-10)18(27)28/h1-4,6,8,11,13,19,21-22H,5,7H2,(H,23,24)(H,25,26)(H,27,28)/b4-3+/t11-,13-/m0/s1

> <Precursor_InChIKey>
HPGIHKRKXOXOJB-JXSWWZISSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
390.1063

$$$$
BTM00940
  CDK     09212211122D

 32 33  0  0  1  0  0  0  0  0999 V2000
    7.7943    6.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4954    5.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1963    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1958    7.5008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8963    8.2517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8965    9.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1957   10.5015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5976   10.5019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972    7.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    6.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8972    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987    5.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    6.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994    5.2508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984    6.0008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5984    7.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994    8.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8975    8.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8975    5.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1965    6.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4960    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7951    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0942    5.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7946    7.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0936    8.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4951    8.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960    7.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0942    0.7506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962    0.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7948    3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4957    3.7502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  3 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 15 14  1  1  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 15 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 20 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H21N3O9/c24-15-2-1-10(8-16(15)25)6-13(19(29)30)21-4-3-11-5-12(18(28)22-9-17(26)27)23-14(7-11)20(31)32/h1-5,8,13-14,21,24-25H,6-7,9H2,(H,22,28)(H,26,27)(H,29,30)(H,31,32)/b4-3+/t13-,14-/m0/s1

> <InChIKey>
BMLHZZIGGUTFIG-NVFZZLLCSA-N

> <SMILES>
O=C(C1=N[C@H](C(=O)O)CC(=C1)/C=C/N[C@H](C(=O)O)CC2=CC(O)=C(O)C=C2)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H21N3O9

> <Major_Isotope_Mass>
447.12777925200004

> <ALogP>
-0.7648999999999996

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00940

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Dopaxanthin

> <Precursor_SMILES>
OC(=O)[C@H](CC1=CC(O)=C(O)C=C1)N\C=C\C1=CC(=N[C@@H](C1)C(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C18H18N2O8/c21-14-2-1-9(8-15(14)22)5-11(16(23)24)19-4-3-10-6-12(17(25)26)20-13(7-10)18(27)28/h1-4,6,8,11,13,19,21-22H,5,7H2,(H,23,24)(H,25,26)(H,27,28)/b4-3+/t11-,13-/m0/s1

> <Precursor_InChIKey>
HPGIHKRKXOXOJB-JXSWWZISSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
390.1063

$$$$
BTM00941
  CDK     09212211122D

 29 31  0  0  1  0  0  0  0  0999 V2000
   -2.5989   -1.5002    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7541   -2.9883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2176   -3.2992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8269   -4.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9655   -2.0075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9622   -0.8924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2740    0.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4574   -1.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8610   -8.2579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9847   -7.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4923   -7.1907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6009   -5.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7243   -4.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3381   -3.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8206   -2.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4373   -1.5493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7091   -4.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2021   -4.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0834   -5.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9566   -6.7431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  2  9  2  0  0  0  0 
 10  8  1  1  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  1  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 10 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 14 17  1  6  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 17  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H19FN2O11/c1-3-9(28-14-7(21)5(19)6(20)10(29-14)13(24)25)8(22)12(27-3)18-2-4(16)11(23)17-15(18)26/h2-3,5-10,12,14,19-22H,1H3,(H,24,25)(H,17,23,26)/t3-,5?,6?,7?,8-,9-,10?,12-,14?/m1/s1

> <InChIKey>
DMMXSTXCTUKNNV-AIJRTMMHSA-N

> <SMILES>
FC=1C(=O)NC(=O)N(C1)[C@@H]2O[C@H](C)[C@H]([C@H]2O)OC3OC(C(O)=O)C(C(C3O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H19FN2O11

> <Major_Isotope_Mass>
422.09728764799996

> <ALogP>
-1.8018999999999992

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00941

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Doxifluridine

> <Precursor_SMILES>
C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(F)C(=O)NC1=O

> <Precursor_InChI>
InChI=1S/C9H11FN2O5/c1-3-5(13)6(14)8(17-3)12-2-4(10)7(15)11-9(12)16/h2-3,5-6,8,13-14H,1H3,(H,11,15,16)/t3-,5-,6-,8-/m1/s1

> <Precursor_InChIKey>
ZWAOHEXOSAUJHY-ZIYNGMLESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
246.0651

$$$$
BTM00942
  CDK     09212211122D

 29 31  0  0  1  0  0  0  0  0999 V2000
   10.8008    1.2544    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5019    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5019   -0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8008   -1.7460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2019   -1.7458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9019   -0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029   -1.7460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9019    0.5042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2019    1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029    1.2544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4478    2.7425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843    3.0534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3750    4.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    1.7616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2397    0.6466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9279   -0.8207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7445    1.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -0.1818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707    0.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8537    1.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595   -0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3695   -0.2724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014   -1.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867   -2.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2974   -3.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7359   -3.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4142   -4.6699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742   -2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8036   -2.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  2  9  2  0  0  0  0 
 10  8  1  1  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  1  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 10 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 14 17  1  6  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 16  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H19FN2O11/c1-3-5(19)9(12(27-3)18-2-4(16)11(23)17-15(18)26)28-14-8(22)6(20)7(21)10(29-14)13(24)25/h2-3,5-10,12,14,19-22H,1H3,(H,24,25)(H,17,23,26)/t3-,5-,6?,7?,8?,9-,10?,12-,14?/m1/s1

> <InChIKey>
RTDQKUQDZBJDII-ZROLGIJMSA-N

> <SMILES>
FC=1C(=O)NC(=O)N(C1)[C@@H]2O[C@H](C)[C@H]([C@H]2OC3OC(C(O)=O)C(C(C3O)O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H19FN2O11

> <Major_Isotope_Mass>
422.09728764799996

> <ALogP>
-1.8018999999999992

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00942

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Doxifluridine

> <Precursor_SMILES>
C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(F)C(=O)NC1=O

> <Precursor_InChI>
InChI=1S/C9H11FN2O5/c1-3-5(13)6(14)8(17-3)12-2-4(10)7(15)11-9(12)16/h2-3,5-6,8,13-14H,1H3,(H,11,15,16)/t3-,5-,6-,8-/m1/s1

> <Precursor_InChIKey>
ZWAOHEXOSAUJHY-ZIYNGMLESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
246.0651

$$$$
BTM00943
  CDK     09212211122D

 21 22  0  0  1  0  0  0  0  0999 V2000
   -2.5989   -1.5002    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7541   -2.9883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2176   -3.2992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8269   -4.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9655   -2.0075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9622   -0.8924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2740    0.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4574   -1.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8300   -2.9105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3381   -3.0661    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894   -3.7226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7504   -4.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  2  9  2  0  0  0  0 
 10  8  1  1  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  1  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 10 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 14 17  1  6  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  2  0  0  0  0 
 19 17  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H11FN2O8S/c1-3-6(20-21(16,17)18)5(13)8(19-3)12-2-4(10)7(14)11-9(12)15/h2-3,5-6,8,13H,1H3,(H,11,14,15)(H,16,17,18)/t3-,5-,6-,8-/m1/s1

> <InChIKey>
QUJSXIJPFBTYQL-ZIYNGMLESA-N

> <SMILES>
FC=1C(=O)NC(=O)N(C1)[C@@H]2O[C@H](C)[C@H]([C@H]2O)OS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H11FN2O8S

> <Major_Isotope_Mass>
326.02201453199996

> <ALogP>
-0.20599999999999974

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00943

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Doxifluridine

> <Precursor_SMILES>
C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(F)C(=O)NC1=O

> <Precursor_InChI>
InChI=1S/C9H11FN2O5/c1-3-5(13)6(14)8(17-3)12-2-4(10)7(15)11-9(12)16/h2-3,5-6,8,13-14H,1H3,(H,11,15,16)/t3-,5-,6-,8-/m1/s1

> <Precursor_InChIKey>
ZWAOHEXOSAUJHY-ZIYNGMLESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
246.0651

$$$$
BTM00944
  CDK     09212211122D

 21 22  0  0  1  0  0  0  0  0999 V2000
    7.1996   -0.6639    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9007   -1.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9007   -2.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1996   -3.6643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6007   -3.6641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3007   -2.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0018   -3.6643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3007   -1.4141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6007   -0.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0018   -0.6639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8466    0.8242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3831    1.1351    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2262    2.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3648   -0.1567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6385   -1.2717    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3267   -2.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8567   -0.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4116   -4.6699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998   -3.2026    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3087   -1.7172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -3.1504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  2  9  2  0  0  0  0 
 10  8  1  1  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  1  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 10 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 14 17  1  6  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  2  0  0  0  0 
 19 16  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H11FN2O8S/c1-3-5(13)6(20-21(16,17)18)8(19-3)12-2-4(10)7(14)11-9(12)15/h2-3,5-6,8,13H,1H3,(H,11,14,15)(H,16,17,18)/t3-,5-,6-,8-/m1/s1

> <InChIKey>
ZRTLBGHRCIRCFY-ZIYNGMLESA-N

> <SMILES>
FC=1C(=O)NC(=O)N(C1)[C@@H]2O[C@H](C)[C@H]([C@H]2OS(O)(=O)=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H11FN2O8S

> <Major_Isotope_Mass>
326.022014532

> <ALogP>
-0.20599999999999974

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00944

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Doxifluridine

> <Precursor_SMILES>
C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(F)C(=O)NC1=O

> <Precursor_InChI>
InChI=1S/C9H11FN2O5/c1-3-5(13)6(14)8(17-3)12-2-4(10)7(15)11-9(12)16/h2-3,5-6,8,13-14H,1H3,(H,11,15,16)/t3-,5-,6-,8-/m1/s1

> <Precursor_InChIKey>
ZWAOHEXOSAUJHY-ZIYNGMLESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
246.0651

$$$$
BTM00639
  CDK     09212211122D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.5798    1.7887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782    2.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2730    4.0343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0183    1.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0131    0.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3095   -0.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9024   -1.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -0.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116    0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5694    4.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894    4.0387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1894    4.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1894    6.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4905    7.0252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894    7.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8944    8.5387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5694    6.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2708    7.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4884    4.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7875    4.7883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4881    2.5385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  4  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  6 11  1  0  0  0  0 
 12  3  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H16O8/c16-9(7-6-8-4-2-1-3-5-8)22-15-12(19)10(17)11(18)13(23-15)14(20)21/h1-7,10-13,15,17-19H,(H,20,21)/b7-6+

> <InChIKey>
OLQFUCUMPWIDSC-VOTSOKGWSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=CC2=CC=CC=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H16O8

> <Major_Isotope_Mass>
324.084517472

> <ALogP>
-0.006700000000000747

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00639

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
E-Cinnamic acid

> <Precursor_SMILES>
OC(=O)\C=C\C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+

> <Precursor_InChIKey>
WBYWAXJHAXSJNI-VOTSOKGWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
148.0524

$$$$
BTM00640
  CDK     09212211122D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.5978    6.3196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978    4.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988    4.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    4.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2993    4.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988    4.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978    4.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    2.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978    1.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988    2.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7940    4.8196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4949    4.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4949    2.5696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1959    4.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969    4.0696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  4  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H11NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)/b7-6+

> <InChIKey>
YAADMLWHGMUGQL-VOTSOKGWSA-N

> <SMILES>
O=C(C=CC1=CC=CC=C1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H11NO3

> <Major_Isotope_Mass>
205.07389321199997

> <ALogP>
0.9588999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00640

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
E-Cinnamic acid

> <Precursor_SMILES>
OC(=O)\C=C\C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+

> <Precursor_InChIKey>
WBYWAXJHAXSJNI-VOTSOKGWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
148.0524

$$$$
BTM00945
  CDK     09212211122D

 34 37  0  0  1  0  0  0  0  0999 V2000
   -9.1767    7.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7489    6.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5389    7.8444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3289    6.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7889    5.5344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2889    5.5344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1711    4.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6628    4.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2726    5.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7652    6.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3772    7.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6389    4.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0292    3.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5457    3.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9067    4.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4150    4.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5326    3.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1557    2.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4381    4.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3206    6.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8049    5.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357    2.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2351    1.1496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7280    1.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3356    2.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8280    2.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4586    3.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0748    5.2563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434    3.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0639    4.9482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6080    0.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1000    0.2443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9961   -1.2800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
  5 15  1  6  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 16 22  1  0  0  0  0 
 23 19  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H26O10/c25-15-5-1-3-13(8-15)10-17-14(11-32-23(17)31)7-12-4-2-6-16(9-12)33-24-20(28)18(26)19(27)21(34-24)22(29)30/h1-6,8-9,14,17-21,24-28H,7,10-11H2,(H,29,30)/t14-,17+,18?,19?,20?,21?,24?/m0/s1

> <InChIKey>
YPASCVZALRQWQG-YBVFXFSTSA-N

> <SMILES>
O=C1OC[C@@H]([C@H]1CC2=CC(O)=CC=C2)CC3=CC(OC4OC(C(O)C(O)C4O)C(O)=O)=CC=C3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H26O10

> <Major_Isotope_Mass>
474.15259703199996

> <ALogP>
1.378300000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00945

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Enterolactone

> <Precursor_SMILES>
OC1=CC(C[C@H]2COC(=O)[C@@H]2CC2=CC(O)=CC=C2)=CC=C1

> <Precursor_InChI>
InChI=1S/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13/h1-6,8-9,14,17,19-20H,7,10-11H2/t14-,17+/m0/s1

> <Precursor_InChIKey>
HVDGDHBAMCBBLR-WMLDXEAASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
298.1205

$$$$
BTM00946
  CDK     09212211122D

 34 37  0  0  1  0  0  0  0  0999 V2000
    2.5449    0.0836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0113    0.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6142    1.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1071    1.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4187    0.1494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1197   -0.6006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9623   -2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5917   -2.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3784   -1.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0073   -2.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074   -1.5503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8554   -3.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0687   -4.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4339   -4.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7893   -0.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0025    0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3732   -0.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5865    0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9582    0.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4252    2.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0545    2.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8452    1.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5769   -2.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8094   -1.2759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820   -1.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3408   -3.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7140   -3.9682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1292   -4.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2940   -5.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7357   -3.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5245   -4.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3935   -0.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7652   -1.6058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2334    0.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
  5 15  1  6  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 16 22  1  0  0  0  0 
 23 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H26O10/c25-15-5-1-3-12(8-15)7-14-11-32-23(31)17(14)10-13-4-2-6-16(9-13)33-24-20(28)18(26)19(27)21(34-24)22(29)30/h1-6,8-9,14,17-21,24-28H,7,10-11H2,(H,29,30)/t14-,17+,18?,19?,20?,21?,24?/m0/s1

> <InChIKey>
YIGJPNKBAAZMPC-YBVFXFSTSA-N

> <SMILES>
O=C1OC[C@@H]([C@H]1CC2=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=CC=C2)CC4=CC(O)=CC=C4

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H26O10

> <Major_Isotope_Mass>
474.152597032

> <ALogP>
1.378300000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00946

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Enterolactone

> <Precursor_SMILES>
OC1=CC(C[C@H]2COC(=O)[C@@H]2CC2=CC(O)=CC=C2)=CC=C1

> <Precursor_InChI>
InChI=1S/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13/h1-6,8-9,14,17,19-20H,7,10-11H2/t14-,17+/m0/s1

> <Precursor_InChIKey>
HVDGDHBAMCBBLR-WMLDXEAASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
298.1205

$$$$
BTM00945
  CDK     09212211122D

 34 37  0  0  1  0  0  0  0  0999 V2000
   -9.1767    7.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7489    6.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5389    7.8444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3289    6.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7889    5.5344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2889    5.5344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1711    4.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6628    4.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2726    5.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7652    6.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3772    7.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6389    4.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0292    3.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5457    3.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9067    4.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4150    4.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5326    3.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1557    2.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4381    4.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3206    6.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8049    5.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357    2.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2351    1.1496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7280    1.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3356    2.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8280    2.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4586    3.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0748    5.2563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434    3.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0639    4.9482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6080    0.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1000    0.2443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9961   -1.2800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
  5 15  1  6  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 16 22  1  0  0  0  0 
 23 19  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H26O10/c25-15-5-1-3-13(8-15)10-17-14(11-32-23(17)31)7-12-4-2-6-16(9-12)33-24-20(28)18(26)19(27)21(34-24)22(29)30/h1-6,8-9,14,17-21,24-28H,7,10-11H2,(H,29,30)/t14-,17+,18?,19?,20?,21?,24?/m0/s1

> <InChIKey>
YPASCVZALRQWQG-YBVFXFSTSA-N

> <SMILES>
O=C1OC[C@@H]([C@H]1CC2=CC(O)=CC=C2)CC3=CC(OC4OC(C(O)C(O)C4O)C(O)=O)=CC=C3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H26O10

> <Major_Isotope_Mass>
474.15259703199996

> <ALogP>
1.378300000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00945

> <Reaction>
3-OH-Glucuronidation of a phenolic compound

> <Reaction_ID>
BTMR1231

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Enterolactone

> <Precursor_SMILES>
OC1=CC(C[C@H]2COC(=O)[C@@H]2CC2=CC(O)=CC=C2)=CC=C1

> <Precursor_InChI>
InChI=1S/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13/h1-6,8-9,14,17,19-20H,7,10-11H2/t14-,17+/m0/s1

> <Precursor_InChIKey>
HVDGDHBAMCBBLR-WMLDXEAASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
298.1205

$$$$
BTM00946
  CDK     09212211122D

 34 37  0  0  1  0  0  0  0  0999 V2000
    2.5449    0.0836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0113    0.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6142    1.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1071    1.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4187    0.1494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1197   -0.6006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9623   -2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5917   -2.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3784   -1.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0073   -2.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074   -1.5503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8554   -3.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0687   -4.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4339   -4.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7893   -0.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0025    0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3732   -0.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5865    0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9582    0.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4252    2.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0545    2.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8452    1.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5769   -2.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8094   -1.2759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820   -1.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3408   -3.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7140   -3.9682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1292   -4.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2940   -5.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7357   -3.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5245   -4.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3935   -0.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7652   -1.6058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2334    0.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
  5 15  1  6  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 16 22  1  0  0  0  0 
 23 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H26O10/c25-15-5-1-3-12(8-15)7-14-11-32-23(31)17(14)10-13-4-2-6-16(9-13)33-24-20(28)18(26)19(27)21(34-24)22(29)30/h1-6,8-9,14,17-21,24-28H,7,10-11H2,(H,29,30)/t14-,17+,18?,19?,20?,21?,24?/m0/s1

> <InChIKey>
YIGJPNKBAAZMPC-YBVFXFSTSA-N

> <SMILES>
O=C1OC[C@@H]([C@H]1CC2=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=CC=C2)CC4=CC(O)=CC=C4

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H26O10

> <Major_Isotope_Mass>
474.152597032

> <ALogP>
1.378300000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00946

> <Reaction>
3-OH-Glucuronidation of a phenolic compound

> <Reaction_ID>
BTMR1231

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Enterolactone

> <Precursor_SMILES>
OC1=CC(C[C@H]2COC(=O)[C@@H]2CC2=CC(O)=CC=C2)=CC=C1

> <Precursor_InChI>
InChI=1S/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13/h1-6,8-9,14,17,19-20H,7,10-11H2/t14-,17+/m0/s1

> <Precursor_InChIKey>
HVDGDHBAMCBBLR-WMLDXEAASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
298.1205

$$$$
BTM00947
  CDK     09212211122D

 26 28  0  0  1  0  0  0  0  0999 V2000
    2.6377   -0.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100   -0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.2800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100   -0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.0300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7500    1.0300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6322    2.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239    2.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2263    0.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8383   -0.8111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1000    1.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4903    3.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0068    3.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6322    2.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1239    2.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0063    3.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4988    3.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3832    4.3519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1008    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2184    0.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7340    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7591    5.4033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8747    4.1918    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2214    3.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4579    2.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
  5 15  1  6  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 16 22  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  2  0  0  0  0 
 24 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H18O7S/c19-15-5-1-3-13(8-15)10-17-14(11-24-18(17)20)7-12-4-2-6-16(9-12)25-26(21,22)23/h1-6,8-9,14,17,19H,7,10-11H2,(H,21,22,23)/t14-,17+/m0/s1

> <InChIKey>
SPRPHXPXKOEYDB-WMLDXEAASA-N

> <SMILES>
O=C1OC[C@@H]([C@H]1CC2=CC(O)=CC=C2)CC3=CC(OS(O)(=O)=O)=CC=C3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H18O7S

> <Major_Isotope_Mass>
378.07732391599995

> <ALogP>
2.7876999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00947

> <Reaction>
3-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0196

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Enterolactone

> <Precursor_SMILES>
OC1=CC(C[C@H]2COC(=O)[C@@H]2CC2=CC(O)=CC=C2)=CC=C1

> <Precursor_InChI>
InChI=1S/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13/h1-6,8-9,14,17,19-20H,7,10-11H2/t14-,17+/m0/s1

> <Precursor_InChIKey>
HVDGDHBAMCBBLR-WMLDXEAASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
298.1205

$$$$
BTM00948
  CDK     09212211122D

 26 28  0  0  1  0  0  0  0  0999 V2000
    2.6377   -0.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100   -0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.2800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100   -0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.0300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7500    1.0300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6322    2.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239    2.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2263    0.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8383   -0.8111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1000    1.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4903    3.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0068    3.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6322    2.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1239    2.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0063    3.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4988    3.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3832    4.3519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1008    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2184    0.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7340    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9423   -2.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3303   -0.9658    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7852   -0.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2236    0.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
  5 15  1  6  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 16 22  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  2  0  0  0  0 
 24 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H18O7S/c19-15-5-1-3-12(8-15)7-14-11-24-18(20)17(14)10-13-4-2-6-16(9-13)25-26(21,22)23/h1-6,8-9,14,17,19H,7,10-11H2,(H,21,22,23)/t14-,17+/m0/s1

> <InChIKey>
CGSFDOCYHBJLFW-WMLDXEAASA-N

> <SMILES>
O=C1OC[C@@H]([C@H]1CC2=CC(OS(O)(=O)=O)=CC=C2)CC3=CC(O)=CC=C3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H18O7S

> <Major_Isotope_Mass>
378.077323916

> <ALogP>
2.7876999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00948

> <Reaction>
3-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0196

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Enterolactone

> <Precursor_SMILES>
OC1=CC(C[C@H]2COC(=O)[C@@H]2CC2=CC(O)=CC=C2)=CC=C1

> <Precursor_InChI>
InChI=1S/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13/h1-6,8-9,14,17,19-20H,7,10-11H2/t14-,17+/m0/s1

> <Precursor_InChIKey>
HVDGDHBAMCBBLR-WMLDXEAASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
298.1205

$$$$
BTM00949
  CDK     09212211122D

 30 33  0  0  1  0  0  0  0  0999 V2000
    1.3000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1944   -0.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823   -1.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5152   -3.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8238   -3.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197   -3.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914   -2.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1130   -2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4401   -3.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7329   -2.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7187   -1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0125   -0.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4114   -0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4021    0.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0988   -1.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7931   -0.7447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0389   -3.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3309   -2.9235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0530   -5.1856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  3  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  1 11  1  0  0  0  0 
 10 12  1  6  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 12 18  1  0  0  0  0 
 19 16  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H22O9/c22-13-4-1-11-7-12(9-28-15(11)8-13)10-2-5-14(6-3-10)29-21-18(25)16(23)17(24)19(30-21)20(26)27/h1-6,8,12,16-19,21-25H,7,9H2,(H,26,27)/t12-,16?,17?,18?,19?,21?/m1/s1

> <InChIKey>
VIKIIYUHWNDRNI-YPVIOLTPSA-N

> <SMILES>
O1C2=C(C=CC(=C2)O)C[C@H](C1)C3=CC=C(OC4OC(C(O)C(O)C4O)C(O)=O)C=C3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H22O9

> <Major_Isotope_Mass>
418.126382284

> <ALogP>
1.1741999999999992

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00949

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Equol

> <Precursor_SMILES>
OC1=CC=C(C=C1)[C@H]1COC2=C(C1)C=CC(O)=C2

> <Precursor_InChI>
InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1

> <Precursor_InChIKey>
ADFCQWZHKCXPAJ-GFCCVEGCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
242.0942

$$$$
BTM00950
  CDK     09212211122D

 30 33  0  0  1  0  0  0  0  0999 V2000
    1.3000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1944   -0.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823   -1.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5152   -3.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8238   -3.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197   -3.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914   -2.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5154    1.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8181    0.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8234   -0.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1272   -1.4719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5262   -1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5366   -2.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2035   -0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076   -1.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1143    1.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4161    0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1086    3.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  3  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  1 11  1  0  0  0  0 
 10 12  1  6  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 12 18  1  0  0  0  0 
 19  8  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H22O9/c22-13-4-1-10(2-5-13)12-7-11-3-6-14(8-15(11)28-9-12)29-21-18(25)16(23)17(24)19(30-21)20(26)27/h1-6,8,12,16-19,21-25H,7,9H2,(H,26,27)/t12-,16?,17?,18?,19?,21?/m1/s1

> <InChIKey>
XDPLKWRSVXUQBN-YPVIOLTPSA-N

> <SMILES>
O1C2=C(C=CC(=C2)OC3OC(C(O)C(O)C3O)C(O)=O)C[C@H](C1)C4=CC=C(O)C=C4

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H22O9

> <Major_Isotope_Mass>
418.126382284

> <ALogP>
1.1741999999999992

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00950

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Equol

> <Precursor_SMILES>
OC1=CC=C(C=C1)[C@H]1COC2=C(C1)C=CC(O)=C2

> <Precursor_InChI>
InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1

> <Precursor_InChIKey>
ADFCQWZHKCXPAJ-GFCCVEGCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
242.0942

$$$$
BTM00951
  CDK     09212211122D

 22 24  0  0  1  0  0  0  0  0999 V2000
    1.3000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1944   -0.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823   -1.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5152   -3.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8238   -3.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197   -3.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914   -2.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4217   -3.7060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1130   -2.9729    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622   -1.8114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1340   -1.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  3  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  1 11  1  0  0  0  0 
 10 12  1  6  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 12 18  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  2  0  0  0  0 
 20 16  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H14O6S/c16-13-4-1-11-7-12(9-20-15(11)8-13)10-2-5-14(6-3-10)21-22(17,18)19/h1-6,8,12,16H,7,9H2,(H,17,18,19)/t12-/m1/s1

> <InChIKey>
UXOJWGSGKUYMIA-GFCCVEGCSA-N

> <SMILES>
O1C2=C(C=CC(=C2)O)C[C@H](C1)C3=CC=C(OS(O)(=O)=O)C=C3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H14O6S

> <Major_Isotope_Mass>
322.051109168

> <ALogP>
2.5835999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00951

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Equol

> <Precursor_SMILES>
OC1=CC=C(C=C1)[C@H]1COC2=C(C1)C=CC(O)=C2

> <Precursor_InChI>
InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1

> <Precursor_InChIKey>
ADFCQWZHKCXPAJ-GFCCVEGCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
242.0942

$$$$
BTM00952
  CDK     09212211122D

 41 44  0  0  1  0  0  0  0  0999 V2000
    0.2743   -8.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0224   -7.4863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0156   -5.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6092   -5.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9060   -5.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6160   -7.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226   -8.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9081   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9081    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3381    1.2100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8034    2.6360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2710    2.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7362    4.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2038    4.6822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6691    6.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1367    6.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6668    7.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2062    3.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8010    3.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2181    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3381   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3081    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3081   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0668    2.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3688  -14.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3589  -12.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6529  -11.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0549  -12.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447  -10.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2698   -9.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5553  -10.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596   -9.7528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5436  -12.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8353  -12.7794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306  -12.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168  -14.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  4  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 18 22  1  6  0  0  0 
 15 23  1  1  0  0  0 
 14 24  1  6  0  0  0 
 24 25  1  0  0  0  0 
 12 25  1  6  0  0  0 
 13 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 11 28  1  0  0  0  0 
 13 29  1  6  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35  1  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 38 40  1  0  0  0  0 
 33 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C34H52O7/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-34(26,27)6)12-13-24-18-25(14-11-21(24)4)40-33-30(37)28(35)29(36)31(41-33)32(38)39/h9-10,12-13,19-20,22,25-31,33,35-37H,4,7-8,11,14-18H2,1-3,5-6H3,(H,38,39)/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28?,29?,30?,31?,33?,34+/m0/s1

> <InChIKey>
NLCXHIGBBJLZMX-VZRHVSHISA-N

> <SMILES>
O([C@@H]1C/C(/C(=C)CC1)=C/C=C\2/[C@H]3[C@@]([C@@H]([C@@H](/C=C/[C@@H](C(C)C)C)C)CC3)(CCC2)C)C4OC(C(O)=O)C(C(C4O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C34H52O7

> <Major_Isotope_Mass>
572.371304004

> <ALogP>
0.5001999999999944

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00952

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Ergocalciferol

> <Precursor_SMILES>
[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](C)\C=C\[C@H](C)C(C)C

> <Precursor_InChI>
InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1

> <Precursor_InChIKey>
MECHNRXZTMCUDQ-RKHKHRCZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
396.3392

$$$$
BTM00953
  CDK     09212211122D

 33 35  0  0  1  0  0  0  0  0999 V2000
    0.2743   -8.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0224   -7.4863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0156   -5.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6092   -5.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9060   -5.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6160   -7.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226   -8.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9081   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9081    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3381    1.2100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8034    2.6360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2710    2.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7362    4.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2038    4.6822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6691    6.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1367    6.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6668    7.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2062    3.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8010    3.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2181    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3381   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3081    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3081   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0668    2.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0315  -10.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2698   -9.7402    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7786  -11.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478   -9.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  4  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 18 22  1  6  0  0  0 
 15 23  1  1  0  0  0 
 14 24  1  6  0  0  0 
 24 25  1  0  0  0  0 
 12 25  1  6  0  0  0 
 13 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 11 28  1  0  0  0  0 
 13 29  1  6  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  2  0  0  0  0 
 31  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C28H44O4S/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(14-11-21(24)4)32-33(29,30)31/h9-10,12-13,19-20,22,25-27H,4,7-8,11,14-18H2,1-3,5-6H3,(H,29,30,31)/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1

> <InChIKey>
JCNSXPADDANKHU-RKHKHRCZSA-N

> <SMILES>
O([C@@H]1C/C(/C(=C)CC1)=C/C=C\2/[C@H]3[C@@]([C@@H]([C@@H](/C=C/[C@@H](C(C)C)C)C)CC3)(CCC2)C)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C28H44O4S

> <Major_Isotope_Mass>
476.296030888

> <ALogP>
2.0961000000000007

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00953

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Ergocalciferol

> <Precursor_SMILES>
[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](C)\C=C\[C@H](C)C(C)C

> <Precursor_InChI>
InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1

> <Precursor_InChIKey>
MECHNRXZTMCUDQ-RKHKHRCZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
396.3392

$$$$
BTM00954
  CDK     09212211122D

 20 20  0  0  1  0  0  0  0  0999 V2000
   -1.3152    1.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6065   -0.4755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9081    0.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -0.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -1.9665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    2.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    0.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    4.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    4.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    6.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    4.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  1  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H18O10/c11-1-3(13)4(2-12)19-10-7(16)5(14)6(15)8(20-10)9(17)18/h3-8,10-16H,1-2H2,(H,17,18)/t3-,4+,5?,6?,7?,8?,10?/m1/s1

> <InChIKey>
ZBFLXVCUIVKOLT-UMWREMIOSA-N

> <SMILES>
O([C@H]([C@H](O)CO)CO)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H18O10

> <Major_Isotope_Mass>
298.08999677599996

> <ALogP>
-3.5634999999999994

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00954

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Erythritol

> <Precursor_SMILES>
OC[C@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+

> <Precursor_InChIKey>
UNXHWFMMPAWVPI-ZXZARUISSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
122.0579

$$$$
BTM00955
  CDK     09212211122D

 20 20  0  0  1  0  0  0  0  0999 V2000
   -3.9081    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    1.0245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6013   -0.4755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2997   -1.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    3.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    4.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    1.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    3.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    5.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    6.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    6.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    7.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    5.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    6.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  8  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H18O10/c11-1-3(12)4(13)2-19-10-7(16)5(14)6(15)8(20-10)9(17)18/h3-8,10-16H,1-2H2,(H,17,18)/t3-,4+,5?,6?,7?,8?,10?/m1/s1

> <InChIKey>
YMVPKJLGIQTZKY-UMWREMIOSA-N

> <SMILES>
O[C@H]([C@H](O)CO)COC1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H18O10

> <Major_Isotope_Mass>
298.089996776

> <ALogP>
-3.5634999999999994

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00955

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Erythritol

> <Precursor_SMILES>
OC[C@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+

> <Precursor_InChIKey>
UNXHWFMMPAWVPI-ZXZARUISSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
122.0579

$$$$
BTM00956
  CDK     09212211122D

 20 20  0  0  1  0  0  0  0  0999 V2000
   -1.2997   -1.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -0.4755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6065    1.0245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9081    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    3.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    4.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    1.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    3.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    5.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    6.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    6.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    7.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    5.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    6.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  6  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H18O10/c11-1-3(12)4(13)2-19-10-7(16)5(14)6(15)8(20-10)9(17)18/h3-8,10-16H,1-2H2,(H,17,18)/t3-,4+,5?,6?,7?,8?,10?/m0/s1

> <InChIKey>
YMVPKJLGIQTZKY-XIZQKONCSA-N

> <SMILES>
O[C@H]([C@H](O)COC1OC(C(O)=O)C(C(C1O)O)O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H18O10

> <Major_Isotope_Mass>
298.089996776

> <ALogP>
-3.5634999999999994

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00956

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Erythritol

> <Precursor_SMILES>
OC[C@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+

> <Precursor_InChIKey>
UNXHWFMMPAWVPI-ZXZARUISSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
122.0579

$$$$
BTM00957
  CDK     09212211122D

 20 20  0  0  1  0  0  0  0  0999 V2000
   -3.9081    0.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.4755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3100    0.2790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3152    1.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -0.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -1.9665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    2.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    0.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    4.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    4.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    6.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    4.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  4  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H18O10/c11-1-3(13)4(2-12)19-10-7(16)5(14)6(15)8(20-10)9(17)18/h3-8,10-16H,1-2H2,(H,17,18)/t3-,4+,5?,6?,7?,8?,10?/m0/s1

> <InChIKey>
ZBFLXVCUIVKOLT-XIZQKONCSA-N

> <SMILES>
O[C@H]([C@H](OC1OC(C(O)=O)C(C(C1O)O)O)CO)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H18O10

> <Major_Isotope_Mass>
298.089996776

> <ALogP>
-3.5634999999999994

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00957

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Erythritol

> <Precursor_SMILES>
OC[C@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+

> <Precursor_InChIKey>
UNXHWFMMPAWVPI-ZXZARUISSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
122.0579

$$$$
BTM00958
  CDK     09212211122D

 12 11  0  0  1  0  0  0  0  0999 V2000
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7584    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 10  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C4H10O7S/c5-1-3(6)4(7)2-11-12(8,9)10/h3-7H,1-2H2,(H,8,9,10)/t3-,4+/m1/s1

> <InChIKey>
XLVYNRBMTCTMJY-DMTCNVIQSA-N

> <SMILES>
O[C@H]([C@H](O)CO)COS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C4H10O7S

> <Major_Isotope_Mass>
202.01472366

> <ALogP>
-1.9676000000000005

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00958

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Erythritol

> <Precursor_SMILES>
OC[C@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+

> <Precursor_InChIKey>
UNXHWFMMPAWVPI-ZXZARUISSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
122.0579

$$$$
BTM00959
  CDK     09212211122D

 12 11  0  0  1  0  0  0  0  0999 V2000
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7584    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 10  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C4H10O7S/c5-1-3(6)4(7)2-11-12(8,9)10/h3-7H,1-2H2,(H,8,9,10)/t3-,4+/m0/s1

> <InChIKey>
XLVYNRBMTCTMJY-IUYQGCFVSA-N

> <SMILES>
O[C@H]([C@H](O)COS(O)(=O)=O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C4H10O7S

> <Major_Isotope_Mass>
202.01472366

> <ALogP>
-1.9676000000000005

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00959

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Erythritol

> <Precursor_SMILES>
OC[C@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+

> <Precursor_InChIKey>
UNXHWFMMPAWVPI-ZXZARUISSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
122.0579

$$$$
BTM00960
  CDK     09212211122D

 12 11  0  0  1  0  0  0  0  0999 V2000
    2.5981   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962   -1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632    0.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    0.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 10  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C4H10O7S/c5-1-3(7)4(2-6)11-12(8,9)10/h3-7H,1-2H2,(H,8,9,10)/t3-,4+/m1/s1

> <InChIKey>
WIILAHMTELSYCS-DMTCNVIQSA-N

> <SMILES>
O([C@H]([C@H](O)CO)CO)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C4H10O7S

> <Major_Isotope_Mass>
202.01472366

> <ALogP>
-1.9676000000000005

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00960

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Erythritol

> <Precursor_SMILES>
OC[C@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+

> <Precursor_InChIKey>
UNXHWFMMPAWVPI-ZXZARUISSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
122.0579

$$$$
BTM00961
  CDK     09212211122D

 12 11  0  0  1  0  0  0  0  0999 V2000
    5.1962   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632    0.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    0.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 10  4  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C4H10O7S/c5-1-3(7)4(2-6)11-12(8,9)10/h3-7H,1-2H2,(H,8,9,10)/t3-,4+/m0/s1

> <InChIKey>
WIILAHMTELSYCS-IUYQGCFVSA-N

> <SMILES>
O[C@H]([C@H](OS(O)(=O)=O)CO)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C4H10O7S

> <Major_Isotope_Mass>
202.01472366

> <ALogP>
-1.9676000000000005

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00961

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Erythritol

> <Precursor_SMILES>
OC[C@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+

> <Precursor_InChIKey>
UNXHWFMMPAWVPI-ZXZARUISSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
122.0579

$$$$
BTM00962
  CDK     09212211122D

 33 37  0  0  1  0  0  0  0  0999 V2000
   -5.8989   -2.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6000   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000   -0.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000    0.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6000   -0.5900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9000    0.1600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9000    1.6600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3200    2.1200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7838    3.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.9100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3200   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7000    0.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    3.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000    2.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000    1.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6000   -0.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4967   -4.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4909   -2.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8066   -2.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1105   -2.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7934   -0.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0879    0.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5006    0.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2036   -0.5722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1981   -2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4954    1.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7919    2.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1938    2.4284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  8 13  1  1  0  0  0 
 12 14  1  6  0  0  0 
  9 15  1  1  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  6 17  1  1  0  0  0 
  7 18  1  6  0  0  0 
 18 19  1  0  0  0  0 
  4 19  1  0  0  0  0 
  5 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
  2 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30  1  1  0  0  0  0 
 28 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17?,18?,19?,20?,21+,23?,24+/m1/s1

> <InChIKey>
UZKIAJMSMKLBQE-QKSWUQFVSA-N

> <SMILES>
O(C1=CC2=C([C@@H]3[C@H]([C@H]4[C@]([C@@H](O)[C@@H](C4)O)(C)CC3)CC2)C=C1)C5OC(C(C(C5O)O)O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H32O9

> <Major_Isotope_Mass>
464.204632604

> <ALogP>
-0.6560999999999994

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00962

> <Reaction>
3-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0158

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Estriol

> <Precursor_SMILES>
C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4)[C@@H]1C[C@@H](O)[C@@H]2O

> <Precursor_InChI>
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1

> <Precursor_InChIKey>
PROQIPRRNZUXQM-ZXXIGWHRSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
288.1725

$$$$
BTM00963
  CDK     09212211122D

 33 37  0  0  1  0  0  0  0  0999 V2000
   -5.8989   -2.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6000   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000   -0.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000    0.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6000   -0.5900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9000    0.1600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9000    1.6600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3200    2.1200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7838    3.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.9100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3200   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7000    0.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    3.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000    2.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000    1.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6000   -0.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7178    6.3924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7167    5.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2081    5.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6816    7.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2055    4.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6747    4.7572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7399    3.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2706    2.7331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2511    3.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7393    1.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2077    2.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2704    0.4960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  8 13  1  1  0  0  0 
 12 14  1  6  0  0  0 
  9 15  1  1  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  6 17  1  1  0  0  0 
  7 18  1  6  0  0  0 
 18 19  1  0  0  0  0 
  4 19  1  0  0  0  0 
  5 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
  2 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 11  1  0  0  0  0 
 28 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(26)21(24)33-23-19(29)17(27)18(28)20(32-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17?,18?,19?,20?,21+,23?,24+/m1/s1

> <InChIKey>
CZGFLAQOJPXVRV-QKSWUQFVSA-N

> <SMILES>
OC1=CC2=C([C@@H]3[C@H]([C@H]4[C@]([C@@H](OC5OC(C(C(C5O)O)O)C(O)=O)[C@@H](C4)O)(C)CC3)CC2)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H32O9

> <Major_Isotope_Mass>
464.204632604

> <ALogP>
-0.49859999999999927

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00963

> <Reaction>
17-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0163

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Estriol

> <Precursor_SMILES>
C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4)[C@@H]1C[C@@H](O)[C@@H]2O

> <Precursor_InChI>
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1

> <Precursor_InChIKey>
PROQIPRRNZUXQM-ZXXIGWHRSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
288.1725

$$$$
BTM00963
  CDK     09212211122D

 33 37  0  0  1  0  0  0  0  0999 V2000
   -5.8989   -2.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6000   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000   -0.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000    0.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6000   -0.5900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9000    0.1600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9000    1.6600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3200    2.1200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7838    3.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.9100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3200   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7000    0.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    3.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000    2.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000    1.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6000   -0.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7178    6.3924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7167    5.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2081    5.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6816    7.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2055    4.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6747    4.7572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7399    3.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2706    2.7331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2511    3.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7393    1.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2077    2.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2704    0.4960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  8 13  1  1  0  0  0 
 12 14  1  6  0  0  0 
  9 15  1  1  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  6 17  1  1  0  0  0 
  7 18  1  6  0  0  0 
 18 19  1  0  0  0  0 
  4 19  1  0  0  0  0 
  5 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
  2 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 11  1  0  0  0  0 
 28 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(26)21(24)33-23-19(29)17(27)18(28)20(32-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17?,18?,19?,20?,21+,23?,24+/m1/s1

> <InChIKey>
CZGFLAQOJPXVRV-QKSWUQFVSA-N

> <SMILES>
OC1=CC2=C([C@@H]3[C@H]([C@H]4[C@]([C@@H](OC5OC(C(C(C5O)O)O)C(O)=O)[C@@H](C4)O)(C)CC3)CC2)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H32O9

> <Major_Isotope_Mass>
464.204632604

> <ALogP>
-0.49859999999999927

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00963

> <Reaction>
17-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0164

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Estriol

> <Precursor_SMILES>
C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4)[C@@H]1C[C@@H](O)[C@@H]2O

> <Precursor_InChI>
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1

> <Precursor_InChIKey>
PROQIPRRNZUXQM-ZXXIGWHRSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
288.1725

$$$$
BTM00964
  CDK     09212211122D

 25 28  0  0  1  0  0  0  0  0999 V2000
   -5.8989   -2.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6000   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000   -0.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000    0.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6000   -0.5900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9000    0.1600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9000    1.6600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3200    2.1200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7838    3.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.9100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3200   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7000    0.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    3.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000    2.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000    1.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6000   -0.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4970   -2.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1981   -2.0904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2341   -0.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1624   -0.9415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  8 13  1  1  0  0  0 
 12 14  1  6  0  0  0 
  9 15  1  1  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  6 17  1  1  0  0  0 
  7 18  1  6  0  0  0 
 18 19  1  0  0  0  0 
  4 19  1  0  0  0  0 
  5 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
  2 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  2  0  0  0  0 
 23  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H24O6S/c1-18-7-6-13-12-5-3-11(24-25(21,22)23)8-10(12)2-4-14(13)15(18)9-16(19)17(18)20/h3,5,8,13-17,19-20H,2,4,6-7,9H2,1H3,(H,21,22,23)/t13-,14-,15+,16-,17+,18+/m1/s1

> <InChIKey>
ZORQMBLUMWNJEQ-ZXXIGWHRSA-N

> <SMILES>
O(C1=CC2=C([C@@H]3[C@H]([C@H]4[C@]([C@@H](O)[C@@H](C4)O)(C)CC3)CC2)C=C1)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H24O6S

> <Major_Isotope_Mass>
368.129359488

> <ALogP>
0.7532999999999972

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00964

> <Reaction>
3-O-Sulfation of phenolic hydroxysteroid

> <Reaction_ID>
BTMR0512

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Estriol

> <Precursor_SMILES>
C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4)[C@@H]1C[C@@H](O)[C@@H]2O

> <Precursor_InChI>
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1

> <Precursor_InChIKey>
PROQIPRRNZUXQM-ZXXIGWHRSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
288.1725

$$$$
BTM00965
  CDK     09212211122D

 32 36  0  0  1  0  0  0  0  0999 V2000
    4.0736    3.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100    2.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1800    1.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1800    0.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8900   -0.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4100    0.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7100   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6089   -2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3365    3.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2067   -4.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2009   -2.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5166   -2.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8205   -2.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5034   -0.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7979    0.2399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2106    0.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9136   -0.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9081   -2.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2054    1.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5019    2.4773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9038    2.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  7 13  1  0  0  0  0 
  8 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  5 15  1  6  0  0  0 
  6 16  1  1  0  0  0 
 16 17  1  0  0  0  0 
  3 17  1  0  0  0  0 
  4 18  1  1  0  0  0 
 18 19  1  0  0  0  0 
  2 19  1  0  0  0  0 
  3 20  1  1  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 11  1  0  0  0  0 
 27 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H30O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-16,18-21,23,26-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,18?,19?,20?,21?,23?,24+/m1/s1

> <InChIKey>
FJAZVHYPASAQKM-URYXRGCLSA-N

> <SMILES>
O=C1[C@@]2([C@H]([C@H]3[C@@H](C4=C(C=C(OC5OC(C(C(C5O)O)O)C(O)=O)C=C4)CC3)CC2)CC1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H30O8

> <Major_Isotope_Mass>
446.19406791999995

> <ALogP>
0.13630000000000037

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00965

> <Reaction>
3-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0158

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Estrone

> <Precursor_SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3

> <Precursor_InChI>
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1

> <Precursor_InChIKey>
DNXHEGUUPJUMQT-CBZIJGRNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
270.1619

$$$$
BTM00966
  CDK     09212211122D

 24 27  0  0  1  0  0  0  0  0999 V2000
    4.0736    3.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100    2.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1800    1.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1800    0.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8900   -0.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4100    0.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7100   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6089   -2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3365    3.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2070   -2.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9081   -2.0504    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9441   -0.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8724   -0.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  7 13  1  0  0  0  0 
  8 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  5 15  1  6  0  0  0 
  6 16  1  1  0  0  0 
 16 17  1  0  0  0  0 
  3 17  1  0  0  0  0 
  4 18  1  1  0  0  0 
 18 19  1  0  0  0  0 
  2 19  1  0  0  0  0 
  3 20  1  1  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  2  0  0  0  0 
 22 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,18+/m1/s1

> <InChIKey>
JKKFKPJIXZFSSB-CBZIJGRNSA-N

> <SMILES>
O=C1[C@@]2([C@H]([C@H]3[C@@H](C4=C(C=C(OS(O)(=O)=O)C=C4)CC3)CC2)CC1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H22O5S

> <Major_Isotope_Mass>
350.11879480399995

> <ALogP>
1.5456999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00966

> <Reaction>
3-O-Sulfation of phenolic hydroxysteroid

> <Reaction_ID>
BTMR0512

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Estrone

> <Precursor_SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3

> <Precursor_InChI>
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1

> <Precursor_InChIKey>
DNXHEGUUPJUMQT-CBZIJGRNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
270.1619

$$$$
BTM00967
  CDK     09212211122D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -3.9081    2.5155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2987   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5909   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8935   -1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8987   -0.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    4.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    4.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    4.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    2.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    4.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    4.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    4.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    6.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    7.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    7.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    8.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    6.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    7.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  3  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 10  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H16O8/c15-8(7-4-2-1-3-5-7)6-21-14-11(18)9(16)10(17)12(22-14)13(19)20/h1-5,9-12,14,16-18H,6H2,(H,19,20)

> <InChIKey>
WKRLHYPJWPOPAE-UHFFFAOYSA-N

> <SMILES>
O=C(C1=CC=CC=C1)COC2OC(C(O)=O)C(C(C2O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H16O8

> <Major_Isotope_Mass>
312.084517472

> <ALogP>
-0.7467999999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00967

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Ethanone, 2-hydroxy-1-phenyl-

> <Precursor_SMILES>
OCC(=O)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2

> <Precursor_InChIKey>
ZWVHTXAYIKBMEE-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
136.0524

$$$$
BTM00968
  CDK     09212211122D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -0.6938    5.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938    3.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052    3.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9047    3.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2038    3.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2033    1.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9038    0.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6047    1.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9929    3.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2919    3.7717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8900    3.7717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5909    3.0217    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5551    1.8727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6268    1.8727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  3  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H8O5S/c9-8(6-13-14(10,11)12)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11,12)

> <InChIKey>
ZWLDYCRQBZMQEK-UHFFFAOYSA-N

> <SMILES>
O=C(C1=CC=CC=C1)COS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H8O5S

> <Major_Isotope_Mass>
216.009244356

> <ALogP>
0.8491000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00968

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Ethanone, 2-hydroxy-1-phenyl-

> <Precursor_SMILES>
OCC(=O)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2

> <Precursor_InChIKey>
ZWVHTXAYIKBMEE-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
136.0524

$$$$
BTM00969
  CDK     09212211122D

 35 39  0  0  1  0  0  0  0  0999 V2000
   -5.5431   -3.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2442   -2.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442   -3.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442   -2.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442   -1.1582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3442   -0.4082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9558   -1.1582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2558   -0.4082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2558    1.0918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6758    1.5518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9722    2.3065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    3.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560    4.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5658    0.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6758   -0.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130    2.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558    1.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442    1.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558   -2.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442   -3.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442    0.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442   -0.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2442   -1.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5648    3.8064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5641    2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8825    1.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1838    2.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8745    0.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1716   -0.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5843   -0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2846    0.0430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2739    1.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5843   -2.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8833   -2.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2852   -2.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  5  4  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  6  0  0  0 
 12 13  3  0  0  0  0 
 10 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  8 15  1  1  0  0  0 
  9 16  1  1  0  0  0 
  9 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6 18  1  1  0  0  0 
  7 19  1  6  0  0  0 
 19 20  1  0  0  0  0 
  4 20  1  0  0  0  0 
  5 21  1  1  0  0  0 
  5 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  2 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 11  1  0  0  0  0 
 30 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C27H36O8/c1-4-27(35-24-21(31)19(29)20(30)22(34-24)23(32)33)12-9-18-16-6-5-14-13-15(28)7-10-25(14,2)17(16)8-11-26(18,27)3/h1,13,16-22,24,29-31H,5-12H2,2-3H3,(H,32,33)/t16-,17+,18+,19?,20?,21?,22?,24?,25+,26+,27+/m1/s1

> <InChIKey>
TXDJNXXIPULFAT-OWDQQWMRSA-N

> <SMILES>
O=C1C=C2[C@]([C@@H]3[C@H]([C@H]4[C@]([C@](OC5OC(C(C(C5O)O)O)C(O)=O)(C#C)CC4)(C)CC3)CC2)(C)CC1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C27H36O8

> <Major_Isotope_Mass>
488.241018112

> <ALogP>
-0.30920000000000175

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00969

> <Reaction>
17-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0163

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Ethisterone

> <Precursor_SMILES>
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

> <Precursor_InChI>
InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1

> <Precursor_InChIKey>
CHNXZKVNWQUJIB-CEGNMAFCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
312.2089

$$$$
BTM00970
  CDK     09212211122D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.6168    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -0.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880   -0.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    1.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1988    4.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    4.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6027    6.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0209    4.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4958    2.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1964    0.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10  7  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H16O10/c1-2-3(8(15)16)10(19)21-11-6(14)4(12)5(13)7(20-11)9(17)18/h3-7,11-14H,2H2,1H3,(H,15,16)(H,17,18)

> <InChIKey>
YBMGPDZJOHXIPX-UHFFFAOYSA-N

> <SMILES>
O=C(O)C(C(=O)OC1OC(C(O)C(O)C1O)C(O)=O)CC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H16O10

> <Major_Isotope_Mass>
308.07434671199997

> <ALogP>
-2.6632000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00970

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Ethylmalonic acid

> <Precursor_SMILES>
CCC(C(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)

> <Precursor_InChIKey>
UKFXDFUAPNAMPJ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
132.0422

$$$$
BTM00971
  CDK     09212211122D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13  5  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H11NO5/c1-2-4(7(12)13)6(11)8-3-5(9)10/h4H,2-3H2,1H3,(H,8,11)(H,9,10)(H,12,13)

> <InChIKey>
CWBSHHZWKYJFPA-UHFFFAOYSA-N

> <SMILES>
O=C(O)C(C(=O)NCC(O)=O)CC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H11NO5

> <Major_Isotope_Mass>
189.06372245199998

> <ALogP>
-1.6976000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00971

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Ethylmalonic acid

> <Precursor_SMILES>
CCC(C(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)

> <Precursor_InChIKey>
UKFXDFUAPNAMPJ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
132.0422

$$$$
BTM00972
  CDK     09212211122D

 33 37  0  0  1  0  0  0  0  0999 V2000
    4.1538    3.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700    1.6600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2700    0.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9700   -0.5900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3300    0.1600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6300   -0.5900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6300   -2.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9300   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300   -2.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5289   -2.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300   -0.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9300    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300    0.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    1.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    2.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5700    0.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    3.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1267   -4.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1209   -2.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4366   -2.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7405   -2.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4234   -0.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7179    0.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1306    0.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8336   -0.5722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8281   -2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1254    1.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4219    2.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8238    2.4284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  7 13  1  0  0  0  0 
  8 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  5 15  1  6  0  0  0 
  7 16  1  1  0  0  0 
  6 17  1  1  0  0  0 
 17 18  1  0  0  0  0 
  3 18  1  0  0  0  0 
  4 19  1  1  0  0  0 
 19 20  1  0  0  0  0 
  2 20  1  0  0  0  0 
  3 21  1  1  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 11  1  0  0  0  0 
 28 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C25H38O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,13-,14+,15+,16+,18?,19?,20?,21?,23?,24+,25+/m1/s1

> <InChIKey>
VFUIRAVTUVCQTF-PYOJQYOBSA-N

> <SMILES>
O=C1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@@H](C[C@H](OC5OC(C(C(C5O)O)O)C(O)=O)CC4)CC3)C)CC2)CC1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C25H38O8

> <Major_Isotope_Mass>
466.256668176

> <ALogP>
-1.4059999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00972

> <Reaction>
3-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0157

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Etiocholanolone

> <Precursor_SMILES>
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O

> <Precursor_InChI>
InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18+,19+/m1/s1

> <Precursor_InChIKey>
QGXBDMJGAMFCBF-BNSUEQOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
290.2245

$$$$
BTM00973
  CDK     09212211122D

 25 28  0  0  1  0  0  0  0  0999 V2000
    4.1538    3.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700    1.6600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2700    0.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9700   -0.5900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3300    0.1600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6300   -0.5900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6300   -2.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9300   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300   -2.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5289   -2.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300   -0.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9300    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300    0.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    1.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    2.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5700    0.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    3.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1270   -2.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8281   -2.0904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8641   -0.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7924   -0.9415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  7 13  1  0  0  0  0 
  8 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  5 15  1  6  0  0  0 
  7 16  1  1  0  0  0 
  6 17  1  1  0  0  0 
 17 18  1  0  0  0  0 
  3 18  1  0  0  0  0 
  4 19  1  1  0  0  0 
 19 20  1  0  0  0  0 
  2 20  1  0  0  0  0 
  3 21  1  1  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  2  0  0  0  0 
 23 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H30O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h12-16H,3-11H2,1-2H3,(H,21,22,23)/t12-,13-,14+,15+,16+,18+,19+/m1/s1

> <InChIKey>
ZMITXKRGXGRMKS-BNSUEQOYSA-N

> <SMILES>
O=C1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@@H](C[C@H](OS(O)(=O)=O)CC4)CC3)C)CC2)CC1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H30O5S

> <Major_Isotope_Mass>
370.18139506

> <ALogP>
0.1899000000000018

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00973

> <Reaction>
3-OH-Sulfation of sterol

> <Reaction_ID>
BTMR0503

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Etiocholanolone

> <Precursor_SMILES>
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O

> <Precursor_InChI>
InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18+,19+/m1/s1

> <Precursor_InChIKey>
QGXBDMJGAMFCBF-BNSUEQOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
290.2245

$$$$
BTM00974
  CDK     09212211122D

 49 53  0  0  1  0  0  0  0  0999 V2000
   -3.8374    6.9557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8426    8.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1442    9.2012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5461    9.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445    8.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2574    7.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031    6.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2825    6.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841    6.2539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5893    4.7539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8806    7.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1822    6.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4786    7.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7803    6.2718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0772    7.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3788    6.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3835    4.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6851    4.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9816    4.7898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7249    2.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2435    1.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2833    0.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8045    0.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2859    1.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2461    3.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6533    2.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1303    3.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0984    2.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5895    0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1125    0.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1444    1.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0866    4.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7850    4.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954    8.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0411    9.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5859   10.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143   10.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3358   10.7904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3464    9.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0527    8.5313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6507    8.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6616    7.0489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9764    6.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2616    7.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5662    6.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2492    8.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5406    9.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9359    9.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9215   10.8035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 20 25  1  0  0  0  0 
 18 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 26 31  1  0  0  0  0 
 17 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 14 33  1  0  0  0  0 
  8 34  1  0  0  0  0 
 34 35  2  0  0  0  0 
  5 35  1  0  0  0  0 
  4 36  1  0  0  0  0 
  4 37  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  2  0  0  0  0 
 39 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 19  1  0  0  0  0 
 43 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 44 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 46 48  1  0  0  0  0 
 41 48  1  0  0  0  0 
 48 49  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C38H47NO10/c1-37(2,36(46)47)25-17-15-24(16-18-25)29(40)14-9-21-39-22-19-28(20-23-39)38(26-10-5-3-6-11-26,27-12-7-4-8-13-27)49-35-32(43)30(41)31(42)33(48-35)34(44)45/h3-8,10-13,15-18,28-33,35,40-43H,9,14,19-23H2,1-2H3,(H,44,45)(H,46,47)/t29-,30?,31?,32?,33?,35?/m0/s1

> <InChIKey>
LUVZEIMNHZTYQR-LZQRGHFCSA-N

> <SMILES>
O=C(O)C(C1=CC=C([C@@H](O)CCCN2CCC(C(OC3OC(C(O)=O)C(C(C3O)O)O)(C4=CC=CC=C4)C5=CC=CC=C5)CC2)C=C1)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C38H47NO10

> <Major_Isotope_Mass>
677.319996704

> <ALogP>
1.2305000000000006

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00974

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Fexofenadine

> <Precursor_SMILES>
CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)/t29-/m0/s1

> <Precursor_InChIKey>
RWTNPBWLLIMQHL-LJAQVGFWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
501.2879

$$$$
BTM00975
  CDK     09212211122D

 49 53  0  0  1  0  0  0  0  0999 V2000
    2.5536   10.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2519   11.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468   12.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0445   10.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393    9.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3007    8.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3540    6.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448    6.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0396    4.7146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3360    3.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620    3.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5585    4.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8601    3.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1565    4.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1509    6.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4473    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7494    6.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0459    6.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0061    8.1484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3475    6.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6444    7.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9460    6.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9507    4.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6538    4.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3522    4.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0777    8.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6007    7.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6326    9.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1414   10.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6185   10.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5866    9.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7551    4.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4587    3.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    6.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2699    8.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5624   12.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5208   10.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2463    9.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9474    8.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6482    9.2245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9476    6.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6481    6.2238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6376    4.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280    3.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9289    2.4607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2462    4.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5477    3.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2380    6.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5350    6.9832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 20 25  1  0  0  0  0 
 18 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 26 31  1  0  0  0  0 
 17 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 14 33  1  0  0  0  0 
  8 34  1  0  0  0  0 
 34 35  2  0  0  0  0 
  5 35  1  0  0  0  0 
  4 36  1  0  0  0  0 
  4 37  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  2  0  0  0  0 
 39 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 10  1  0  0  0  0 
 43 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 44 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 46 48  1  0  0  0  0 
 41 48  1  0  0  0  0 
 48 49  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C38H47NO10/c1-37(2,36(45)46)25-17-15-24(16-18-25)29(48-35-32(42)30(40)31(41)33(49-35)34(43)44)14-9-21-39-22-19-28(20-23-39)38(47,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-33,35,40-42,47H,9,14,19-23H2,1-2H3,(H,43,44)(H,45,46)/t29-,30?,31?,32?,33?,35?/m0/s1

> <InChIKey>
DXBQEIKHBDEWSW-LZQRGHFCSA-N

> <SMILES>
O=C(O)C(C1=CC=C([C@@H](OC2OC(C(O)=O)C(C(C2O)O)O)CCCN3CCC(C(O)(C4=CC=CC=C4)C5=CC=CC=C5)CC3)C=C1)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C38H47NO10

> <Major_Isotope_Mass>
677.319996704

> <ALogP>
1.2305000000000006

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00975

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Fexofenadine

> <Precursor_SMILES>
CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)/t29-/m0/s1

> <Precursor_InChIKey>
RWTNPBWLLIMQHL-LJAQVGFWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
501.2879

$$$$
BTM00976
  CDK     09212211122D

 49 53  0  0  1  0  0  0  0  0999 V2000
    1.2996    4.0200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156    2.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4743    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301    0.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4096   -0.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9275   -1.5334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9673   -2.6857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4056   -1.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9235   -3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4016   -3.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -4.8596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3985   -5.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9164   -6.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9552   -7.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4731   -9.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9968   -9.3485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9512   -9.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9116   -8.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3897   -8.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9074   -9.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9471  -11.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4690  -10.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4783  -10.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7809  -11.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7861  -12.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4887  -13.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1861  -12.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1809  -11.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4762   -7.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9583   -6.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    0.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8951    2.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    5.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3740    4.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 20 25  1  0  0  0  0 
 18 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 26 31  1  0  0  0  0 
 17 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 14 33  1  0  0  0  0 
  8 34  1  0  0  0  0 
 34 35  2  0  0  0  0 
  5 35  1  0  0  0  0 
  4 36  1  0  0  0  0 
  4 37  1  0  0  0  0 
 38  3  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 41 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 43 45  1  0  0  0  0 
 38 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 40 47  1  0  0  0  0 
 47 48  1  0  0  0  0 
 47 49  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C38H47NO10/c1-37(2,36(46)49-35-32(43)30(41)31(42)33(48-35)34(44)45)25-17-15-24(16-18-25)29(40)14-9-21-39-22-19-28(20-23-39)38(47,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-33,35,40-43,47H,9,14,19-23H2,1-2H3,(H,44,45)/t29-,30?,31?,32?,33?,35?/m0/s1

> <InChIKey>
JRWOXNQUYMZBHS-LZQRGHFCSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C(C2=CC=C([C@@H](O)CCCN3CCC(C(O)(C4=CC=CC=C4)C5=CC=CC=C5)CC3)C=C2)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C38H47NO10

> <Major_Isotope_Mass>
677.319996704

> <ALogP>
1.0730000000000008

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00976

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Fexofenadine

> <Precursor_SMILES>
CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)/t29-/m0/s1

> <Precursor_InChIKey>
RWTNPBWLLIMQHL-LJAQVGFWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
501.2879

$$$$
BTM00977
  CDK     09212211122D

 41 44  0  0  1  0  0  0  0  0999 V2000
    9.6255    1.7547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3265    2.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3265    4.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0274    1.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0274    0.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7636   -0.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7052   -1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0119   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0119   -4.1664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3110   -4.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7129   -4.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4138   -4.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1148   -4.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8158   -4.1664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5163   -4.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828   -4.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7823   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0813   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1172   -0.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3804   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3799   -4.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6789   -4.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9785   -4.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9789   -2.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6799   -1.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0455   -0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5235   -1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4877    0.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9739    1.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4959    1.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5318    0.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5172   -1.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -2.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2758   -1.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3342   -0.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5144    3.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5502    1.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9090   -4.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6100   -4.1664    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5742   -3.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6458   -3.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 20 25  1  0  0  0  0 
 18 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 26 31  1  0  0  0  0 
 17 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 14 33  1  0  0  0  0 
  8 34  1  0  0  0  0 
 34 35  2  0  0  0  0 
  5 35  1  0  0  0  0 
  4 36  1  0  0  0  0 
  4 37  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  2  0  0  0  0 
 39 41  2  0  0  0  0 
 39 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C32H39NO7S/c1-31(2,30(34)35)25-17-15-24(16-18-25)29(40-41(37,38)39)14-9-21-33-22-19-28(20-23-33)32(36,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,36H,9,14,19-23H2,1-2H3,(H,34,35)(H,37,38,39)/t29-/m0/s1

> <InChIKey>
ZLHRDBKXHGXBEK-LJAQVGFWSA-N

> <SMILES>
O=C(O)C(C1=CC=C([C@@H](OS(O)(=O)=O)CCCN2CCC(C(O)(C3=CC=CC=C3)C4=CC=CC=C4)CC2)C=C1)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C32H39NO7S

> <Major_Isotope_Mass>
581.2447235879999

> <ALogP>
2.8263999999999956

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00977

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Fexofenadine

> <Precursor_SMILES>
CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)/t29-/m0/s1

> <Precursor_InChIKey>
RWTNPBWLLIMQHL-LJAQVGFWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
501.2879

$$$$
BTM00978
  CDK     09212211122D

 41 44  0  0  1  0  0  0  0  0999 V2000
    9.2546   -5.0776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2546   -6.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9555   -7.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6565   -6.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744   -5.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4228   -4.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1345   -5.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8355   -4.3537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8355   -2.8537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5365   -5.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2374   -4.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616   -5.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3606   -4.3537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6602   -5.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9592   -4.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9587   -2.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2578   -2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2936   -0.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5568   -2.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5563   -4.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8554   -5.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1549   -4.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1554   -2.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8563   -2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2219   -0.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6999   -1.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6641   -0.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1503    1.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6724    1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7082    0.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6592   -2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3602   -2.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167   -6.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3682   -7.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9914   -8.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9197   -8.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4507   -6.5776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1517   -7.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1517   -8.8276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8527   -6.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5536   -7.3276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 19 24  1  0  0  0  0 
 17 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 25 30  1  0  0  0  0 
 16 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 13 32  1  0  0  0  0 
  7 33  1  0  0  0  0 
 33 34  2  0  0  0  0 
  4 34  1  0  0  0  0 
  3 35  1  0  0  0  0 
  3 36  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  2  0  0  0  0 
 38 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C34H42N2O5/c1-33(2,32(40)35-24-31(38)39)26-17-15-25(16-18-26)30(37)14-9-21-36-22-19-29(20-23-36)34(41,27-10-5-3-6-11-27)28-12-7-4-8-13-28/h3-8,10-13,15-18,29-30,37,41H,9,14,19-24H2,1-2H3,(H,35,40)(H,38,39)/t30-/m0/s1

> <InChIKey>
IPHDSHUTBHQNNS-PMERELPUSA-N

> <SMILES>
O=C(C(C1=CC=C([C@@H](O)CCCN2CCC(C(O)(C3=CC=CC=C3)C4=CC=CC=C4)CC2)C=C1)(C)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C34H42N2O5

> <Major_Isotope_Mass>
558.309372444

> <ALogP>
2.0386000000000015

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00978

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Fexofenadine

> <Precursor_SMILES>
CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)/t29-/m0/s1

> <Precursor_InChIKey>
RWTNPBWLLIMQHL-LJAQVGFWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
501.2879

$$$$
BTM00979
  CDK     09212211122D

 35 38  0  0  1  0  0  0  0  0999 V2000
    6.3817    1.2802    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    2.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6519    3.7598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3666    1.5019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3577    3.7455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2349    4.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7272    4.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    6.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4969    7.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9266    1.0319    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9266   -0.4581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6366   -1.2281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6934   -0.4581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9979    0.2825    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9834   -1.2281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9834   -2.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3234   -3.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6034   -2.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9194   -3.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6034   -1.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3234   -0.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6934   -3.4881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6366   -2.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7034   -4.9880    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691   -1.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6934    1.0319    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6366    1.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9950    1.7775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3666   -0.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2466    0.3119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7465    0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0975    2.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6762    2.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9798    1.2959    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3908   -0.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  4  2  1  1  0  0  0 
  4  5  1  6  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  4 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 15 21  1  0  0  0  0 
 16 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 12 23  1  6  0  0  0 
 22 24  1  6  0  0  0 
 15 25  1  1  0  0  0 
 13 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 10 27  1  0  0  0  0 
 26 28  1  1  0  0  0 
 11 29  1  1  0  0  0 
 29 30  1  0  0  0  0 
  4 30  1  0  0  0  0 
 30 31  1  6  0  0  0 
 10 32  1  1  0  0  0 
  1 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
  1 35  1  0  0  0  0 
M  CHG  1   1   1
M  END
> <InChI>
InChI=1S/C26H34F3O5S/c1-6-21(32)34-26(22(33)35(5)13-27)14(2)9-16-17-11-19(28)18-10-15(30)7-8-23(18,3)25(17,29)20(31)12-24(16,26)4/h7-8,10,14,16-17,19-20,31H,6,9,11-13H2,1-5H3/q+1/t14-,16+,17+,19+,20+,23+,24+,25+,26+,35?/m1/s1

> <InChIKey>
DGOOOBYKLVOFOF-DETYTAMXSA-N

> <SMILES>
[S+](C(=O)[C@]1(OC(=O)CC)[C@@]2([C@H]([C@H]3[C@@](F)([C@@]4(C(=CC(=O)C=C4)[C@H](C3)F)C)[C@H](C2)O)C[C@H]1C)C)(CF)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H34F3O5S

> <Major_Isotope_Mass>
515.207904848

> <ALogP>
1.0241999999999973

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00979

> <Reaction>
Thioether S-methylation

> <Reaction_ID>
BTMR0214

> <Enzyme(s)>
EC 2.1.1.96

> <Biosystem>
HUMAN

> <Precursor_ID>
Fluticasone propionate

> <Precursor_SMILES>
[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C

> <Precursor_InChI>
InChI=1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1

> <Precursor_InChIKey>
WMWTYOKRWGGJOA-CENSZEJFSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
500.1844

$$$$
BTM00980
  CDK     09212211122D

 53 56  0  0  1  0  0  0  0  0999 V2000
    9.5126    6.7798    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2091    7.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9146    6.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2000    9.0219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7557    8.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1572    7.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0491    6.1627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6668    7.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0682    5.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8691   10.5001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1503   11.2606    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1540   12.7630    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8129   13.5136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5103   14.2573    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8166   15.0159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0978   15.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0759   17.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7174   18.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6646   19.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4792   17.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4704   15.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4184   15.0603    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4352   13.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7032   15.8345    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1091   14.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5317   12.7530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5399   11.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2262   13.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2810   10.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725    8.8726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4280    7.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6749    9.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5217    5.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8253    4.5377    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8344    3.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1379    2.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4324    3.0535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7360    2.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7451    0.8114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0304    3.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3340    2.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6285    3.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6194    4.5849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9320    2.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2265    3.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9411    0.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1470    0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4506    0.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8526    0.0378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5490    0.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2545    0.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9510    0.7642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2636   -1.4779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  4  2  1  6  0  0  0 
  4  5  1  1  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  4 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  1  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 15 21  1  0  0  0  0 
 16 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 12 23  1  1  0  0  0 
 22 24  1  1  0  0  0 
 15 25  1  6  0  0  0 
 13 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 10 27  1  0  0  0  0 
 26 28  1  6  0  0  0 
 11 29  1  6  0  0  0 
 29 30  1  0  0  0  0 
  4 30  1  0  0  0  0 
 30 31  1  1  0  0  0 
 10 32  1  6  0  0  0 
  1 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  2  0  0  0  0 
 38 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 42 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 44 46  2  0  0  0  0 
 36 47  1  0  0  0  0 
 47 48  2  0  0  0  0 
 47 49  1  0  0  0  0 
 49 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 51 53  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C35H47F2N3O11S2/c1-5-28(46)51-35(31(50)53-16-52-15-24(29(47)39-14-27(44)45)40-26(43)7-6-23(38)30(48)49)17(2)10-19-20-12-22(36)21-11-18(41)8-9-32(21,3)34(20,37)25(42)13-33(19,35)4/h8-9,11,17,19-20,22-25,42H,5-7,10,12-16,38H2,1-4H3,(H,39,47)(H,40,43)(H,44,45)(H,48,49)/t17-,19+,20+,22+,23?,24?,25+,32+,33+,34+,35+/m1/s1

> <InChIKey>
CEOFRCKLJJBRHI-NZNNRTFPSA-N

> <SMILES>
S(C(=O)[C@]1(OC(=O)CC)[C@@]2([C@H]([C@H]3[C@@](F)([C@@]4(C(=CC(=O)C=C4)[C@H](C3)F)C)[C@H](C2)O)C[C@H]1C)C)CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C35H47F2N3O11S2

> <Major_Isotope_Mass>
787.262007764

> <ALogP>
-1.3894000000000046

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00980

> <Reaction>
GSH-conjugation of organohalide

> <Reaction_ID>
BTMR0224

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Fluticasone propionate

> <Precursor_SMILES>
[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C

> <Precursor_InChI>
InChI=1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1

> <Precursor_InChIKey>
WMWTYOKRWGGJOA-CENSZEJFSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
500.1844

$$$$
BTM00981
  CDK     09212211122D

 53 56  0  0  1  0  0  0  0  0999 V2000
    6.6370    1.5206    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3384    2.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3394    3.7714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0389    1.5223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0424    3.7714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9262    4.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4177    4.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3186    6.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2024    7.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6089    1.0623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6089   -0.4377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3089   -1.1877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0089   -0.4377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2900    0.3125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2911   -1.1877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2911   -2.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911   -3.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8911   -2.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1900   -3.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8911   -1.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911   -0.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -3.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089   -2.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074   -1.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089    1.0623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3089    1.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900    1.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0389   -0.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9189    0.3123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4189    0.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7676    2.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9365    2.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2350    1.5189    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -4.9377    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2901   -5.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2901   -7.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5892   -7.9377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5892   -9.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2901  -10.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8882  -10.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8882  -11.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1873  -12.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4863  -11.6877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1873  -13.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4863  -14.6877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8882  -14.6877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -7.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -9.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3079   -7.1877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3079   -5.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6070   -4.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6070   -3.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9060   -5.6877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  4  2  1  1  0  0  0 
  4  5  1  6  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  4 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 15 21  1  0  0  0  0 
 16 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 12 23  1  6  0  0  0 
 15 24  1  1  0  0  0 
 13 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 10 26  1  0  0  0  0 
 25 27  1  1  0  0  0 
 11 28  1  1  0  0  0 
 28 29  1  0  0  0  0 
  4 29  1  0  0  0  0 
 29 30  1  6  0  0  0 
 10 31  1  1  0  0  0 
  1 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 22 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  2  0  0  0  0 
 38 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 42 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 44 46  2  0  0  0  0 
 36 47  1  0  0  0  0 
 47 48  2  0  0  0  0 
 47 49  1  0  0  0  0 
 49 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 51 53  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C35H47F2N3O11S2/c1-5-28(46)51-35(31(50)53-16-36)17(2)10-19-20-12-24(21-11-18(41)8-9-32(21,3)34(20,37)25(42)13-33(19,35)4)52-15-23(29(47)39-14-27(44)45)40-26(43)7-6-22(38)30(48)49/h8-9,11,17,19-20,22-25,42H,5-7,10,12-16,38H2,1-4H3,(H,39,47)(H,40,43)(H,44,45)(H,48,49)/t17-,19+,20+,22?,23?,24?,25+,32+,33+,34+,35+/m1/s1

> <InChIKey>
NUJNADGDSTYDBD-PITLBSCQSA-N

> <SMILES>
S(C(=O)[C@]1(OC(=O)CC)[C@@]2([C@H]([C@H]3[C@@](F)([C@@]4(C(=CC(=O)C=C4)C(C3)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C)[C@H](C2)O)C[C@H]1C)C)CF

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C35H47F2N3O11S2

> <Major_Isotope_Mass>
787.262007764

> <ALogP>
-1.6333000000000042

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00981

> <Reaction>
GSH-conjugation of organohalide

> <Reaction_ID>
BTMR0224

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Fluticasone propionate

> <Precursor_SMILES>
[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C

> <Precursor_InChI>
InChI=1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1

> <Precursor_InChIKey>
WMWTYOKRWGGJOA-CENSZEJFSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
500.1844

$$$$
BTM00982
  CDK     09212211122D

 33 34  0  0  0  0  0  0  0  0999 V2000
   -0.6800   -2.3095    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6164   -1.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343   -2.9627    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927   -1.2894    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6112   -0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726    0.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9259    2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6167    2.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115    4.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6901    5.1116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6953    6.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969    7.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0021    8.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3037    9.6026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079    5.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096    4.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060    5.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8076    4.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1041    5.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447    2.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6980    0.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0144   -0.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7154    0.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4163   -0.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7157    2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4162    2.8748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4057    4.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6961    5.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6969    6.6380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0142    4.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3157    5.1205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0061    2.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3030    2.1155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
  8 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
  5 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 19  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H27F3N2O8/c21-20(22,23)12-6-4-11(5-7-12)13(25-32-10-8-24)3-1-2-9-31-19-16(28)14(26)15(27)17(33-19)18(29)30/h4-7,14-17,19,26-28H,1-3,8-10,24H2,(H,29,30)/b25-13+

> <InChIKey>
BFHCANBAKJDDQR-DHRITJCHSA-N

> <SMILES>
FC(F)(F)C1=CC=C(/C(=N/OCCN)/CCCCOC2OC(C(O)=O)C(C(C2O)O)O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H27F3N2O8

> <Major_Isotope_Mass>
480.17195048400004

> <ALogP>
-0.8548999999999989

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00982

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Fluvoxamino acid

> <Precursor_SMILES>
NCCO\N=C(/CCCCO)C1=CC=C(C=C1)C(F)(F)F

> <Precursor_InChI>
InChI=1S/C14H19F3N2O2/c15-14(16,17)12-6-4-11(5-7-12)13(3-1-2-9-20)19-21-10-8-18/h4-7,20H,1-3,8-10,18H2/b19-13+

> <Precursor_InChIKey>
GCSLDHTZSDNYEC-CPNJWEJPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
304.1398

$$$$
BTM00983
  CDK     09212211122D

 25 25  0  0  0  0  0  0  0  0999 V2000
    8.0242   -3.5644    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321   -2.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6241   -1.7318    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9235   -0.8227    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7329   -2.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9829   -1.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5029   -1.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8129   -2.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3137   -2.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5216   -1.1948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776   -1.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7696    0.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688   -0.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0609    1.2547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6066   -3.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926   -3.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5998   -5.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0990   -5.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8061   -6.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629   -3.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0429   -3.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0124   -7.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3053   -6.5844    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0932   -5.0994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7308   -6.1177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
  8 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
  5 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  2  0  0  0  0 
 23 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H19F3N2O5S/c15-14(16,17)12-6-4-11(5-7-12)13(19-23-10-8-18)3-1-2-9-24-25(20,21)22/h4-7H,1-3,8-10,18H2,(H,20,21,22)/b19-13+

> <InChIKey>
AIWBFTLTJKGEGB-CPNJWEJPSA-N

> <SMILES>
FC(F)(F)C1=CC=C(/C(=N/OCCN)/CCCCOS(O)(=O)=O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H19F3N2O5S

> <Major_Isotope_Mass>
384.09667736800003

> <ALogP>
0.7409999999999992

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00983

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Fluvoxamino acid

> <Precursor_SMILES>
NCCO\N=C(/CCCCO)C1=CC=C(C=C1)C(F)(F)F

> <Precursor_InChI>
InChI=1S/C14H19F3N2O2/c15-14(16,17)12-6-4-11(5-7-12)13(3-1-2-9-20)19-21-10-8-18/h4-7,20H,1-3,8-10,18H2/b19-13+

> <Precursor_InChIKey>
GCSLDHTZSDNYEC-CPNJWEJPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
304.1398

$$$$
BTM00984
  CDK     09212211122D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -0.4200    1.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300   -1.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1700   -1.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2271    0.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3407   -0.3428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8669   -0.9888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4381   -1.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1195   -2.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3281   -0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985   -0.8938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7678    0.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0841    1.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9745    2.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5354    2.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8586    3.5025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6444    1.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0743    1.4724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  1  5  1  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13  7  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H14O8/c12-6-7(13)9(10(15)16)19-11(8(6)14)18-4-5-2-1-3-17-5/h1-3,6-9,11-14H,4H2,(H,15,16)

> <InChIKey>
YIWBJZZJISHYEZ-UHFFFAOYSA-N

> <SMILES>
O1C(=CC=C1)COC2OC(C(O)=O)C(C(C2O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H14O8

> <Major_Isotope_Mass>
274.06886740799996

> <ALogP>
-1.0239999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00984

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Furfuryl alcohol

> <Precursor_SMILES>
OCC1=CC=CO1

> <Precursor_InChI>
InChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2

> <Precursor_InChIKey>
XPFVYQJUAUNWIW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
98.03677

$$$$
BTM00985
  CDK     09212211122D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.9112   -2.0161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2946   -0.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4117    0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7107   -0.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3991   -1.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8277   -0.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657    1.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5633    2.8369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1013    1.4098    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5869    1.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1551   -0.0892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  1  5  1  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  2  0  0  0  0 
  9  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H6O5S/c6-11(7,8)10-4-5-2-1-3-9-5/h1-3H,4H2,(H,6,7,8)

> <InChIKey>
ARHBKANMCICMIT-UHFFFAOYSA-N

> <SMILES>
O1C(=CC=C1)COS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H6O5S

> <Major_Isotope_Mass>
177.99359429199998

> <ALogP>
0.5718999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00985

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Furfuryl alcohol

> <Precursor_SMILES>
OCC1=CC=CO1

> <Precursor_InChI>
InChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2

> <Precursor_InChIKey>
XPFVYQJUAUNWIW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
98.03677

$$$$
BTM00986
  CDK     09212211122D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.5404    2.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2271    0.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3407   -0.3428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7678    0.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8815   -0.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681   -2.3524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200    1.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1700   -1.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300   -1.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9630   -1.9711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8493   -0.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1627    0.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4222   -1.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3086   -0.4235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
  7 11  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  5  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H10N2O5/c12-7(10-5-8(13)14)4-11-9(15)6-2-1-3-16-6/h1-3H,4-5H2,(H,10,12)(H,11,15)(H,13,14)

> <InChIKey>
BBDHYMZKWNAQLB-UHFFFAOYSA-N

> <SMILES>
O=C(NCC(=O)NCC(O)=O)C=1OC=CC1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H10N2O5

> <Major_Isotope_Mass>
226.05897142

> <ALogP>
-0.8342999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00986

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
BTM00139

> <Precursor_SMILES>
O=C(C=1OC=CC1)NCC(O)=O

> <Precursor_InChI>
InChI=1S/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10)

> <Precursor_InChIKey>
KSPQDMRTZZYQLM-UHFFFAOYSA-N

> <Precursor_ALogP>
0.0022999999999996357

> <Precursor_Major_Isotope_Mass>
169.03750770399998

$$$$
BTM00987
  CDK     09212211122D

 25 25  0  0  1  0  0  0  0  0999 V2000
   -3.9081   -0.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0084   -1.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    1.0245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6168    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    1.7789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2829    1.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    3.2789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3255    4.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    5.5334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7819    6.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4827    5.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4825    4.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838    5.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    7.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    8.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838    8.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8887   10.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    7.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4848    8.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 13  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O13/c13-2(3(14)4(15)7(18)10(20)21)1-24-12-8(19)5(16)6(17)9(25-12)11(22)23/h2-9,12-19H,1H2,(H,20,21)(H,22,23)/t2-,3-,4+,5?,6?,7-,8?,9?,12?/m0/s1

> <InChIKey>
UHOMZMIFAORNPG-UUUFMMRZSA-N

> <SMILES>
O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)COC1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O13

> <Major_Isotope_Mass>
372.09039069999994

> <ALogP>
-4.4827

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00987

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Gluconic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m0/s1

> <Precursor_InChIKey>
RGHNJXZEOKUKBD-KLVWXMOXSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0583

$$$$
BTM00988
  CDK     09212211122D

 25 25  0  0  1  0  0  0  0  0999 V2000
   -1.2997   -2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.4755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9081    0.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0084   -0.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    1.7789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6168    2.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    2.5334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0239    4.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829    1.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    0.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4906    4.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1914    4.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1912    2.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925    4.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261    7.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925    7.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975    8.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1936    7.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 11  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O13/c13-1-2(3(14)4(15)7(18)10(20)21)24-12-8(19)5(16)6(17)9(25-12)11(22)23/h2-9,12-19H,1H2,(H,20,21)(H,22,23)/t2-,3-,4+,5?,6?,7-,8?,9?,12?/m0/s1

> <InChIKey>
KMLUOPIVEWBBLN-UUUFMMRZSA-N

> <SMILES>
O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O13

> <Major_Isotope_Mass>
372.09039069999994

> <ALogP>
-4.4827

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00988

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Gluconic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m0/s1

> <Precursor_InChIKey>
RGHNJXZEOKUKBD-KLVWXMOXSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0583

$$$$
BTM00989
  CDK     09212211122D

 25 25  0  0  1  0  0  0  0  0999 V2000
    6.4906    5.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    6.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    7.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    5.5289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5909    6.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    4.0290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1993    3.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996    4.0200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0032    3.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945    5.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    6.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  9  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O13/c13-1-2(14)8(5(17)6(18)10(20)21)24-12-7(19)3(15)4(16)9(25-12)11(22)23/h2-9,12-19H,1H2,(H,20,21)(H,22,23)/t2-,3?,4?,5-,6-,7?,8-,9?,12?/m0/s1

> <InChIKey>
MOTZIYXMIUSNAO-KJDBXROISA-N

> <SMILES>
O=C(O)[C@@H](O)[C@H](O)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O13

> <Major_Isotope_Mass>
372.09039069999994

> <ALogP>
-4.4827

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00989

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Gluconic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m0/s1

> <Precursor_InChIKey>
RGHNJXZEOKUKBD-KLVWXMOXSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0583

$$$$
BTM00990
  CDK     09212211122D

 25 25  0  0  1  0  0  0  0  0999 V2000
    3.8965   -2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897   -0.4755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8861    0.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    0.2700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2829    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -0.4845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0032   -1.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3152    1.7610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    0.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974    2.5240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4982    1.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4980    0.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2807    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993    4.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043    6.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    4.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  7  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O13/c13-1-2(14)3(15)8(7(19)10(20)21)24-12-6(18)4(16)5(17)9(25-12)11(22)23/h2-9,12-19H,1H2,(H,20,21)(H,22,23)/t2-,3-,4?,5?,6?,7-,8+,9?,12?/m0/s1

> <InChIKey>
GEEPDZSFRMJOJC-BHKPRKFQSA-N

> <SMILES>
O=C(O)[C@@H](O)[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@@H](O)[C@@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O13

> <Major_Isotope_Mass>
372.09039069999994

> <ALogP>
-4.4827

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00990

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Gluconic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m0/s1

> <Precursor_InChIKey>
RGHNJXZEOKUKBD-KLVWXMOXSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0583

$$$$
BTM00991
  CDK     09212211122D

 25 25  0  0  1  0  0  0  0  0999 V2000
    0.9603    4.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584    4.2092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671    1.9547    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9707    1.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    1.2092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5739   -0.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    1.9637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8600    3.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    1.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1720   -0.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4633    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7649    1.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396    6.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407    5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415    6.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414    3.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309    1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222   -0.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395    1.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410    1.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    4.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O13/c13-1-2(14)3(15)5(17)8(10(20)21)24-12-7(19)4(16)6(18)9(25-12)11(22)23/h2-9,12-19H,1H2,(H,20,21)(H,22,23)/t2-,3-,4?,5+,6?,7?,8-,9?,12?/m0/s1

> <InChIKey>
DQJAQVBHQOZXTO-NWURBLIOSA-N

> <SMILES>
O=C(O)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@H](O)[C@@H](O)[C@@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O13

> <Major_Isotope_Mass>
372.09039069999994

> <ALogP>
-4.4827

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00991

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Gluconic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m0/s1

> <Precursor_InChIKey>
RGHNJXZEOKUKBD-KLVWXMOXSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0583

$$$$
BTM00992
  CDK     09212211122D

 25 25  0  0  1  0  0  0  0  0999 V2000
    0.9701    3.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9649    4.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2613    5.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3367    5.7237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3419    7.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332    4.9692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6280    3.4692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348    5.7147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9400    7.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2312    4.9602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2261    3.4603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5329    5.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8293    4.9513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629    4.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5734    3.4690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8729    2.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1633    3.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4603    2.7096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1715    4.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4730    5.7147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8533    5.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542    7.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8727    1.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1716    0.4680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5735    0.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14  3  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O13/c13-1-2(14)3(15)4(16)7(19)11(23)25-12-8(20)5(17)6(18)9(24-12)10(21)22/h2-9,12-20H,1H2,(H,21,22)/t2-,3-,4+,5?,6?,7-,8?,9?,12?/m0/s1

> <InChIKey>
MVFOBUKKPYJEFV-UUUFMMRZSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O13

> <Major_Isotope_Mass>
372.09039069999994

> <ALogP>
-4.640199999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00992

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Gluconic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m0/s1

> <Precursor_InChIKey>
RGHNJXZEOKUKBD-KLVWXMOXSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0583

$$$$
BTM00993
  CDK     09212211122D

 17 16  0  0  1  0  0  0  0  0999 V2000
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15 13  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O10S/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H,13,14,15)/t2-,3-,4+,5-/m0/s1

> <InChIKey>
ACNVLPBLRLGASF-KLVWXMOXSA-N

> <SMILES>
O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)COS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O10S

> <Major_Isotope_Mass>
276.015117584

> <ALogP>
-2.8868

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00993

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Gluconic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m0/s1

> <Precursor_InChIKey>
RGHNJXZEOKUKBD-KLVWXMOXSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0583

$$$$
BTM00994
  CDK     09212211122D

 17 16  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O10S/c7-1-2(16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H,13,14,15)/t2-,3-,4+,5-/m0/s1

> <InChIKey>
UUFNQNPAWUGFKF-KLVWXMOXSA-N

> <SMILES>
O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](OS(O)(=O)=O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O10S

> <Major_Isotope_Mass>
276.015117584

> <ALogP>
-2.8868

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00994

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Gluconic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m0/s1

> <Precursor_InChIKey>
RGHNJXZEOKUKBD-KLVWXMOXSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0583

$$$$
BTM00995
  CDK     09212211122D

 17 16  0  0  1  0  0  0  0  0999 V2000
    9.0933    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4952   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    2.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850    0.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209   -1.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15  9  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O10S/c7-1-2(8)5(16-17(13,14)15)3(9)4(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H,13,14,15)/t2-,3-,4-,5-/m0/s1

> <InChIKey>
KGWFKKKRPZFIES-FCAWWPLPSA-N

> <SMILES>
O=C(O)[C@@H](O)[C@H](O)[C@@H](OS(O)(=O)=O)[C@@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O10S

> <Major_Isotope_Mass>
276.015117584

> <ALogP>
-2.8868

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00995

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Gluconic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m0/s1

> <Precursor_InChIKey>
RGHNJXZEOKUKBD-KLVWXMOXSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0583

$$$$
BTM00996
  CDK     09212211122D

 17 16  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -1.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209   -3.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O10S/c7-1-2(8)3(9)5(4(10)6(11)12)16-17(13,14)15/h2-5,7-10H,1H2,(H,11,12)(H,13,14,15)/t2-,3-,4-,5+/m0/s1

> <InChIKey>
UCDFJRVORPLRNS-NEEWWZBLSA-N

> <SMILES>
O=C(O)[C@@H](O)[C@H](OS(O)(=O)=O)[C@@H](O)[C@@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O10S

> <Major_Isotope_Mass>
276.015117584

> <ALogP>
-2.8868

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00996

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Gluconic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m0/s1

> <Precursor_InChIKey>
RGHNJXZEOKUKBD-KLVWXMOXSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0583

$$$$
BTM00997
  CDK     09212211122D

 17 16  0  0  1  0  0  0  0  0999 V2000
    5.1962   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15  5  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O10S/c7-1-2(8)3(9)4(10)5(6(11)12)16-17(13,14)15/h2-5,7-10H,1H2,(H,11,12)(H,13,14,15)/t2-,3-,4+,5-/m0/s1

> <InChIKey>
VXNLRUHESUFKEP-KLVWXMOXSA-N

> <SMILES>
O=C(O)[C@@H](OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O10S

> <Major_Isotope_Mass>
276.015117584

> <ALogP>
-2.8868

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00997

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Gluconic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m0/s1

> <Precursor_InChIKey>
RGHNJXZEOKUKBD-KLVWXMOXSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0583

$$$$
BTM00998
  CDK     09212211122D

 17 16  0  0  1  0  0  0  0  0999 V2000
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H15NO8/c10-2-3(11)5(14)6(15)7(16)8(17)9-1-4(12)13/h3,5-7,10-11,14-16H,1-2H2,(H,9,17)(H,12,13)/t3-,5-,6+,7-/m0/s1

> <InChIKey>
QEHGETHQXBNOTO-OIADKPKDSA-N

> <SMILES>
O=C([C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H15NO8

> <Major_Isotope_Mass>
253.07976644

> <ALogP>
-3.6746000000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00998

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Gluconic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m0/s1

> <Precursor_InChIKey>
RGHNJXZEOKUKBD-KLVWXMOXSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0583

$$$$
BTM00999
  CDK     09212211122D

 24 25  0  0  1  0  0  0  0  0999 V2000
   -6.1949   -1.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2001    0.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8906    1.2312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8901    2.7320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1805    3.4770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1764    4.9770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4887    2.7312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4905    1.2080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7900    0.4588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7852    3.4855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5910    3.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2920    2.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2252    3.4621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9233    2.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176    1.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6271    3.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    2.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9929    3.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875    4.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2834    5.7269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3352    5.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456    7.2266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6325    4.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9362    5.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  7 10  1  1  0  0  0 
  4 11  1  1  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 12  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H18O12/c13-3-2(23-11(21)7(17)4(3)14)1-22-12-8(18)5(15)6(16)9(24-12)10(19)20/h2-9,12-18H,1H2,(H,19,20)/t2-,3-,4+,5?,6?,7-,8?,9?,12?/m1/s1

> <InChIKey>
XRVWQTUADDXLOA-BAGILGQRSA-N

> <SMILES>
O=C1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)COC2OC(C(O)=O)C(C(C2O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H18O12

> <Major_Isotope_Mass>
354.07982601599997

> <ALogP>
-3.8737

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00999

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Gluconolactone

> <Precursor_SMILES>
OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1

> <Precursor_InChIKey>
PHOQVHQSTUBQQK-SQOUGZDYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
178.0477

$$$$
BTM01000
  CDK     09212211122D

 24 25  0  0  1  0  0  0  0  0999 V2000
    1.3186   -2.0071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3035   -3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6079   -4.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985   -5.7846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3032   -6.5210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2973   -8.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.7666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0082   -4.2434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2863   -3.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3016   -6.5122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926   -6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1965   -5.8014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1761   -1.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823   -1.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5781   -1.2392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927   -3.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983   -4.2398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -5.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8935   -6.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9045   -7.9942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2065   -5.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5130   -6.4590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1881   -4.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4800   -3.4541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  7 10  1  6  0  0  0 
  4 11  1  6  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 10  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H18O12/c13-1-2-3(14)8(7(18)11(21)22-2)23-12-6(17)4(15)5(16)9(24-12)10(19)20/h2-9,12-18H,1H2,(H,19,20)/t2-,3-,4?,5?,6?,7-,8+,9?,12?/m1/s1

> <InChIKey>
HRCLWZGSJOSKCK-LQEVKSFPSA-N

> <SMILES>
O=C1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)OC2OC(C(O)=O)C(C(C2O)O)O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H18O12

> <Major_Isotope_Mass>
354.07982601599997

> <ALogP>
-3.8737

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01000

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Gluconolactone

> <Precursor_SMILES>
OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1

> <Precursor_InChIKey>
PHOQVHQSTUBQQK-SQOUGZDYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
178.0477

$$$$
BTM01001
  CDK     09212211122D

 24 25  0  0  1  0  0  0  0  0999 V2000
    4.5607   -3.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2651   -2.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442   -3.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6451   -2.3373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6469   -0.8473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6533   -0.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478   -0.0889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2669   -0.8505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5664   -0.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    1.4111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6547   -3.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6562   -4.5860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4553   -5.3817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1595   -4.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8573   -5.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1658   -3.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8693   -2.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8650   -0.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1584   -0.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1653    1.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4734   -0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7780   -0.1403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592   -2.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7531   -3.1453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  7 10  1  6  0  0  0 
  4 11  1  6  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H18O12/c13-1-2-3(14)5(16)9(11(21)22-2)24-12-7(18)4(15)6(17)8(23-12)10(19)20/h2-9,12-18H,1H2,(H,19,20)/t2-,3-,4?,5+,6?,7?,8?,9-,12?/m1/s1

> <InChIKey>
NYROVEZEQHHIFR-OSENQASKSA-N

> <SMILES>
O=C1O[C@@H]([C@@H](O)[C@@H]([C@H]1OC2OC(C(O)=O)C(C(C2O)O)O)O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H18O12

> <Major_Isotope_Mass>
354.07982601599997

> <ALogP>
-3.8737

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01001

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Gluconolactone

> <Precursor_SMILES>
OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1

> <Precursor_InChIKey>
PHOQVHQSTUBQQK-SQOUGZDYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
178.0477

$$$$
BTM01002
  CDK     09212211122D

 24 25  0  0  1  0  0  0  0  0999 V2000
   -4.8751    1.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5834    2.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2588    1.5994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9634    2.3574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9726    3.8474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3238    4.6018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2773    4.5993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5925    3.8312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8957    4.5739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2815    6.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401    1.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3491    0.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2341   -0.6629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352    0.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361   -0.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355    1.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6359    2.3382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255    3.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9158    4.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    6.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2340    3.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5355    4.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2258    2.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5228    1.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  7 10  1  1  0  0  0 
  4 11  1  1  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  6  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H18O12/c13-1-2-8(5(16)6(17)11(21)22-2)23-12-7(18)3(14)4(15)9(24-12)10(19)20/h2-9,12-18H,1H2,(H,19,20)/t2-,3?,4?,5-,6-,7?,8-,9?,12?/m1/s1

> <InChIKey>
YRDJKGIXGHFHEI-OAZLTZJGSA-N

> <SMILES>
O=C1O[C@@H]([C@@H](OC2OC(C(O)=O)C(C(C2O)O)O)[C@@H]([C@H]1O)O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H18O12

> <Major_Isotope_Mass>
354.07982601599997

> <ALogP>
-3.8737

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01002

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Gluconolactone

> <Precursor_SMILES>
OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1

> <Precursor_InChIKey>
PHOQVHQSTUBQQK-SQOUGZDYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
178.0477

$$$$
BTM01003
  CDK     09212211122D

 16 16  0  0  1  0  0  0  0  0999 V2000
    0.2807    5.0442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0236    2.7761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241    1.2752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2663    0.5302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2622   -0.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5745    1.2761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5763    2.7992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8758    3.5484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8710    0.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3233    0.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6222    1.2756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2203    1.2761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9213    0.5259    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8857   -0.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9573   -0.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  7 10  1  1  0  0  0 
  4 11  1  1  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H10O9S/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H,11,12,13)/t2-,3-,4+,5-/m1/s1

> <InChIKey>
XPXSOFVVPLBTRO-SQOUGZDYSA-N

> <SMILES>
O=C1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)COS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H10O9S

> <Major_Isotope_Mass>
258.0045529

> <ALogP>
-2.2778

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01003

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Gluconolactone

> <Precursor_SMILES>
OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1

> <Precursor_InChIKey>
PHOQVHQSTUBQQK-SQOUGZDYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
178.0477

$$$$
BTM01004
  CDK     09212211122D

 16 16  0  0  1  0  0  0  0  0999 V2000
   -0.9390    2.6524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339    1.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434    0.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2439   -1.1166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9535   -1.8616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9575   -3.3616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547   -1.1158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3565    0.4074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6560    1.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513   -1.8701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5430   -1.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8419   -1.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2493   -1.8787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9528   -1.1244    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208    0.0215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    0.0279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  7 10  1  1  0  0  0 
  4 11  1  1  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H10O9S/c7-1-2-3(8)5(15-16(11,12)13)4(9)6(10)14-2/h2-5,7-9H,1H2,(H,11,12,13)/t2-,3-,4-,5+/m1/s1

> <InChIKey>
YPKGXHCNZKNGEA-AIHAYLRMSA-N

> <SMILES>
O=C1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)OS(O)(=O)=O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H10O9S

> <Major_Isotope_Mass>
258.0045529

> <ALogP>
-2.2778

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01004

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Gluconolactone

> <Precursor_SMILES>
OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1

> <Precursor_InChIKey>
PHOQVHQSTUBQQK-SQOUGZDYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
178.0477

$$$$
BTM01005
  CDK     09212211122D

 16 16  0  0  1  0  0  0  0  0999 V2000
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.0200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6111   -1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -1.2300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3100   -0.4700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6086   -1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2067   -1.2223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9081   -0.4716    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8729    0.6769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9446    0.6781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  7 10  1  1  0  0  0 
  4 11  1  1  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  9  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H10O9S/c7-1-2-3(8)4(9)5(6(10)14-2)15-16(11,12)13/h2-5,7-9H,1H2,(H,11,12,13)/t2-,3-,4+,5-/m1/s1

> <InChIKey>
SPTXBNXGTCCSDB-SQOUGZDYSA-N

> <SMILES>
O=C1O[C@@H]([C@@H](O)[C@@H]([C@H]1OS(O)(=O)=O)O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H10O9S

> <Major_Isotope_Mass>
258.0045529

> <ALogP>
-2.2778

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01005

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Gluconolactone

> <Precursor_SMILES>
OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1

> <Precursor_InChIKey>
PHOQVHQSTUBQQK-SQOUGZDYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
178.0477

$$$$
BTM01006
  CDK     09212211122D

 16 16  0  0  1  0  0  0  0  0999 V2000
   -4.1919    1.2933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8902    0.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8798   -0.9703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5802   -1.7212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2899   -0.9762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0071   -1.7297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817    0.5297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5999    1.2928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5990    2.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0198    1.2754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5805   -3.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8796   -3.9710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6052   -1.7367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082   -0.9832    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755    0.1632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3472    0.1685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  7 10  1  1  0  0  0 
  4 11  1  1  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H10O9S/c7-1-2-5(15-16(11,12)13)3(8)4(9)6(10)14-2/h2-5,7-9H,1H2,(H,11,12,13)/t2-,3-,4-,5-/m1/s1

> <InChIKey>
UGBURFFENMJGHD-TXICZTDVSA-N

> <SMILES>
O=C1O[C@@H]([C@@H](OS(O)(=O)=O)[C@@H]([C@H]1O)O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H10O9S

> <Major_Isotope_Mass>
258.0045529

> <ALogP>
-2.2778

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01006

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Gluconolactone

> <Precursor_SMILES>
OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1

> <Precursor_InChIKey>
PHOQVHQSTUBQQK-SQOUGZDYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
178.0477

$$$$
BTM01007
  CDK     09212211122D

 24 25  0  0  1  0  0  0  0  0999 V2000
   -1.6307   -2.9102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309   -2.1598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9683   -2.9096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3314   -0.6598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9673    0.0908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6316    0.0898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6321    1.5898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9314   -0.6606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9309   -2.1606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2296   -2.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2289   -4.4113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2305    0.0892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1218   -5.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8256   -4.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5237   -5.1798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8313   -2.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5345   -2.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5295   -0.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8225    0.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8288    1.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1379   -0.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4421    0.0524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1243   -2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4186   -2.9526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  6  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
 10 11  1  0  0  0  0 
  8 12  1  1  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 12  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H21NO11/c13-3-4(15)8(2(1-14)22-11(3)21)23-12-7(18)5(16)6(17)9(24-12)10(19)20/h2-9,11-12,14-18,21H,1,13H2,(H,19,20)/t2-,3-,4-,5?,6?,7?,8-,9?,11-,12?/m1/s1

> <InChIKey>
ZBRQSBGQEWKGJC-YQWUTNPJSA-N

> <SMILES>
O1[C@@H](O)[C@H](N)[C@@H](O)[C@@H]([C@H]1CO)OC2OC(C(O)=O)C(C(C2O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H21NO11

> <Major_Isotope_Mass>
355.111460492

> <ALogP>
-4.4477

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01007

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Glucosamine

> <Precursor_SMILES>
N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1

> <Precursor_InChIKey>
MSWZFWKMSRAUBD-QZABAPFNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
179.0793

$$$$
BTM01008
  CDK     09212211122D

 24 25  0  0  1  0  0  0  0  0999 V2000
   -4.8954    1.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1949    0.4718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1946   -1.0282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4939    1.2218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7931    0.4720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4934    2.7227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7925    3.4727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1939    3.4735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8949    2.7235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5957    3.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2968    2.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1941    4.9735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2204    3.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9185    2.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129    1.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6223    3.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196    2.7181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9976    3.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9923    4.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2881    5.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3305    5.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409    7.2181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6277    4.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315    5.6952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  1  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
 10 11  1  0  0  0  0 
  8 12  1  6  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 11  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H21NO11/c13-3-5(15)4(14)2(23-11(3)21)1-22-12-8(18)6(16)7(17)9(24-12)10(19)20/h2-9,11-12,14-18,21H,1,13H2,(H,19,20)/t2-,3-,4-,5-,6?,7?,8?,9?,11-,12?/m1/s1

> <InChIKey>
GDVUDWMLRLLZGO-HHQSDTRRSA-N

> <SMILES>
O1[C@@H](O)[C@H](N)[C@@H](O)[C@@H]([C@H]1COC2OC(C(O)=O)C(C(C2O)O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H21NO11

> <Major_Isotope_Mass>
355.111460492

> <ALogP>
-4.4477

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01008

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Glucosamine

> <Precursor_SMILES>
N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1

> <Precursor_InChIKey>
MSWZFWKMSRAUBD-QZABAPFNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
179.0793

$$$$
BTM01009
  CDK     09212211122D

 24 25  0  0  1  0  0  0  0  0999 V2000
   -3.5797    2.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5854    3.8247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8871    4.5700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2889    4.5791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2939    6.0791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9868    3.8328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3096    4.5873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9812    2.3320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2776    1.5775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2727    0.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692   -0.6768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206    1.5867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2199   -0.6774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210    0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218   -0.6770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9212    1.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6217    2.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112    3.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9016    4.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025    6.0868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2198    3.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5213    4.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2116    2.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5086    1.5643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  1  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
 10 11  1  0  0  0  0 
  8 12  1  6  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H21NO11/c13-3-8(4(15)2(1-14)22-11(3)21)23-12-7(18)5(16)6(17)9(24-12)10(19)20/h2-9,11-12,14-18,21H,1,13H2,(H,19,20)/t2-,3-,4-,5?,6?,7?,8-,9?,11-,12?/m1/s1

> <InChIKey>
MMVCEIQLWBYBJB-YQWUTNPJSA-N

> <SMILES>
O1[C@@H](O)[C@H](N)[C@@H](OC2OC(C(O)=O)C(C(C2O)O)O)[C@@H]([C@H]1CO)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H21NO11

> <Major_Isotope_Mass>
355.111460492

> <ALogP>
-4.4477

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01009

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Glucosamine

> <Precursor_SMILES>
N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1

> <Precursor_InChIKey>
MSWZFWKMSRAUBD-QZABAPFNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
179.0793

$$$$
BTM01010
  CDK     09212211122D

 16 16  0  0  1  0  0  0  0  0999 V2000
   -1.0185    2.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810    3.5354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2807    5.0354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800    2.7854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8792    3.5352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5795    1.2846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8786    0.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800    0.5337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0190    1.2837    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3182    0.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6171    1.2842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803   -0.9663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2152    1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9163    0.5344    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8806   -0.6145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9523   -0.6148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  1  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
 10 11  1  0  0  0  0 
  8 12  1  6  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H13NO8S/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H,11,12,13)/t2-,3-,4-,5-,6-/m1/s1

> <InChIKey>
MTDHILKWIRSIHB-QZABAPFNSA-N

> <SMILES>
O1[C@@H](O)[C@H](N)[C@@H](O)[C@@H]([C@H]1COS(O)(=O)=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H13NO8S

> <Major_Isotope_Mass>
259.036187376

> <ALogP>
-2.8518

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01010

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Glucosamine

> <Precursor_SMILES>
N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1

> <Precursor_InChIKey>
MSWZFWKMSRAUBD-QZABAPFNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
179.0793

$$$$
BTM01011
  CDK     09212211122D

 28 29  0  0  1  0  0  0  0  0999 V2000
    3.8926   -6.5598    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494   -7.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985   -5.8014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946   -6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -5.7846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0099   -4.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945   -3.5070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2794   -2.0071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5898   -4.2434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8843   -3.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -5.7666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2948   -6.5210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3007   -8.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8996   -6.5122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1965   -5.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -7.7026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7742   -1.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4804   -1.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1761   -1.2392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4907   -3.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1963   -4.2398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1961   -5.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4915   -6.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5026   -7.9942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8045   -5.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1110   -6.4590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7861   -4.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0780   -3.4541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5  4  1  6  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  5 12  1  0  0  0  0 
 12 13  1  1  0  0  0 
 11 14  1  6  0  0  0 
  1 15  1  0  0  0  0 
  1 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 14  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H21O15P/c13-3-2(1-24-28(21,22)23)25-11(20)7(17)8(3)26-12-6(16)4(14)5(15)9(27-12)10(18)19/h2-9,11-17,20H,1H2,(H,18,19)(H2,21,22,23)/t2-,3-,4?,5?,6?,7-,8+,9?,11+,12?/m1/s1

> <InChIKey>
CZRDSGURTMNGPV-FISQTUIISA-N

> <SMILES>
P(=O)(OC[C@H]1O[C@H](O)[C@H](O)[C@H]([C@@H]1O)OC2OC(C(O)=O)C(C(C2O)O)O)(O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H21O15P

> <Major_Isotope_Mass>
436.061806602

> <ALogP>
-4.0939000000000005

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01011

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Glucose 6-phosphate

> <Precursor_SMILES>
O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1

> <Precursor_InChIKey>
NBSCHQHZLSJFNQ-DVKNGEFBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
260.0297

$$$$
BTM01012
  CDK     09212211122D

 28 29  0  0  1  0  0  0  0  0999 V2000
   -8.6909    1.6745    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9436    3.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9477    0.3716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4478    0.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7046   -0.9393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4617   -2.2352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7188   -3.5593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4804   -4.8516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2289   -3.5674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4852   -4.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4617   -2.2515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2146   -0.9474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4611    0.3496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9617   -2.2547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1909    1.6824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2787    2.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5415   -2.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415   -2.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2833   -3.5765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2997   -0.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2011   -0.9687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9611    0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082    1.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9494    2.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772    2.9119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0527    0.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526    0.2940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5  4  1  6  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  5 12  1  0  0  0  0 
 12 13  1  1  0  0  0 
 11 14  1  6  0  0  0 
  1 15  1  0  0  0  0 
  1 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 13  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H21O15P/c13-3-4(14)9(10(18)19)27-12(7(3)17)26-8-2(1-24-28(21,22)23)25-11(20)6(16)5(8)15/h2-9,11-17,20H,1H2,(H,18,19)(H2,21,22,23)/t2-,3?,4?,5-,6-,7?,8-,9?,11+,12?/m1/s1

> <InChIKey>
XSSJWMDZNVBJEW-VELUGHQASA-N

> <SMILES>
P(=O)(OC[C@H]1O[C@H](O)[C@H](O)[C@H]([C@@H]1OC2OC(C(O)=O)C(C(C2O)O)O)O)(O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H21O15P

> <Major_Isotope_Mass>
436.061806602

> <ALogP>
-4.0939000000000005

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01012

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Glucose 6-phosphate

> <Precursor_SMILES>
O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1

> <Precursor_InChIKey>
NBSCHQHZLSJFNQ-DVKNGEFBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
260.0297

$$$$
BTM01013
  CDK     09212211122D

 28 29  0  0  1  0  0  0  0  0999 V2000
    7.1698    4.4209    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.1295    5.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8737    3.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5717    4.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2756    3.6557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2812    2.1549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9748    1.3814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9861   -0.1185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6814    2.1212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6150    1.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6771    3.6443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9822    4.3955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9802    5.8955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6225    4.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4717    3.6759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2011    5.5662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5253    6.6314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2264    5.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272    6.6310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2266    4.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271    3.6304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9166    2.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2070    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2079   -0.1328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5252    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8267    1.3847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5170    3.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8140    4.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5  4  1  1  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  5 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 11 14  1  1  0  0  0 
  1 15  1  0  0  0  0 
  1 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 10  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H21O15P/c13-3-2(1-24-28(21,22)23)25-11(20)9(5(3)15)27-12-7(17)4(14)6(16)8(26-12)10(18)19/h2-9,11-17,20H,1H2,(H,18,19)(H2,21,22,23)/t2-,3-,4?,5+,6?,7?,8?,9-,11+,12?/m1/s1

> <InChIKey>
TYTYAJIBVQVNGN-JEVZNWHFSA-N

> <SMILES>
P(=O)(OC[C@H]1O[C@H](O)[C@H](OC2OC(C(O)=O)C(C(C2O)O)O)[C@H]([C@@H]1O)O)(O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H21O15P

> <Major_Isotope_Mass>
436.06180660199993

> <ALogP>
-4.0939000000000005

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01013

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Glucose 6-phosphate

> <Precursor_SMILES>
O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1

> <Precursor_InChIKey>
NBSCHQHZLSJFNQ-DVKNGEFBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
260.0297

$$$$
BTM01014
  CDK     09212211122D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -1.3100   -2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    1.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343    4.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822    4.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832    7.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822    7.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871    8.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364    7.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811    4.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4802    4.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1808    2.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
 10  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H14O10/c12-4(13)2-1-3-5(14)20-11-8(17)6(15)7(16)9(21-11)10(18)19/h1-2,6-9,11,15-17H,3H2,(H,12,13)(H,18,19)/b2-1+

> <InChIKey>
PZAIGXYOASAHRS-OWOJBTEDSA-N

> <SMILES>
O=C(O)/C=C/CC(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H14O10

> <Major_Isotope_Mass>
306.058696648

> <ALogP>
-1.8858999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01014

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Glutaconic acid, trans

> <Precursor_SMILES>
OC(=O)C\C=C\C(O)=O

> <Precursor_InChI>
InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/b2-1+

> <Precursor_InChIKey>
XVOUMQNXTGKGMA-OWOJBTEDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
130.0266

$$$$
BTM01015
  CDK     09212211122D

 21 21  0  0  0  0  0  0  0  0999 V2000
    1.2725    1.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343    4.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822    4.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832    7.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822    7.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871    8.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364    7.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811    4.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4802    4.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1808    2.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
 10  3  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H14O10/c12-4(13)2-1-3-5(14)20-11-8(17)6(15)7(16)9(21-11)10(18)19/h1,3,6-9,11,15-17H,2H2,(H,12,13)(H,18,19)/b3-1+

> <InChIKey>
DQKVOUGXNJOQIR-HNQUOIGGSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)/C=C/CC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H14O10

> <Major_Isotope_Mass>
306.058696648

> <ALogP>
-1.8858999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01015

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Glutaconic acid, trans

> <Precursor_SMILES>
OC(=O)C\C=C\C(O)=O

> <Precursor_InChI>
InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/b2-1+

> <Precursor_InChIKey>
XVOUMQNXTGKGMA-OWOJBTEDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
130.0266

$$$$
BTM01016
  CDK     09212211122D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H9NO5/c9-5(8-4-7(12)13)2-1-3-6(10)11/h1,3H,2,4H2,(H,8,9)(H,10,11)(H,12,13)/b3-1+

> <InChIKey>
MNIUXJQAFRWDEB-HNQUOIGGSA-N

> <SMILES>
O=C(O)/C=C/CC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H9NO5

> <Major_Isotope_Mass>
187.048072388

> <ALogP>
-0.9202999999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01016

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Glutaconic acid, trans

> <Precursor_SMILES>
OC(=O)C\C=C\C(O)=O

> <Precursor_InChI>
InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/b2-1+

> <Precursor_InChIKey>
XVOUMQNXTGKGMA-OWOJBTEDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
130.0266

$$$$
BTM01017
  CDK     09212211122D

 13 12  0  0  0  0  0  0  0  0999 V2000
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H9NO5/c9-5(8-4-7(12)13)2-1-3-6(10)11/h1-2H,3-4H2,(H,8,9)(H,10,11)(H,12,13)/b2-1+

> <InChIKey>
UEJZPXVOGZKVGK-OWOJBTEDSA-N

> <SMILES>
O=C(/C=C/CC(=O)O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H9NO5

> <Major_Isotope_Mass>
187.04807238799998

> <ALogP>
-0.9202999999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01017

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Glutaconic acid, trans

> <Precursor_SMILES>
OC(=O)C\C=C\C(O)=O

> <Precursor_InChI>
InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/b2-1+

> <Precursor_InChIKey>
XVOUMQNXTGKGMA-OWOJBTEDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
130.0266

$$$$
BTM01018
  CDK     09212211122D

 32 32  0  0  1  0  0  0  0  0999 V2000
    3.9159    7.7608    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9162    6.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6172    5.5106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6175    4.0106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186    3.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194    4.0102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3188    1.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0199    1.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0201   -0.4898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3193   -1.2396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2788   -1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5780   -0.4902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2786   -2.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3181    6.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3178    7.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0192    5.5102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800    6.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5789    5.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5787    4.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8781    6.2596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5148   12.2610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5148   10.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2148   10.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9159   10.7612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2148    8.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5148    7.7610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148    8.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148   10.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1137   10.7612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1137    7.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4129    8.5106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1135    6.2608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
  3 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 22 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 27 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
 25  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H25N3O12S/c17-5(14(27)28)1-2-7(20)19-6(13(26)18-3-8(21)22)4-32-16-11(25)9(23)10(24)12(31-16)15(29)30/h5-6,9-12,16,23-25H,1-4,17H2,(H,18,26)(H,19,20)(H,21,22)(H,27,28)(H,29,30)/t5-,6-,9?,10?,11?,12?,16?/m0/s1

> <InChIKey>
OMLUEBOREMJTKH-PHIWMXLHSA-N

> <SMILES>
S(C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C1C(C(O)C(C(O1)C(O)=O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H25N3O12S

> <Major_Isotope_Mass>
483.11589424

> <ALogP>
-4.617

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01018

> <Reaction>
Thiol glucuronidation

> <Reaction_ID>
BTMR0179

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Glutathione

> <Precursor_SMILES>
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1

> <Precursor_InChIKey>
RWSXRVCMGQZWBV-WDSKDSINSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
307.0838

$$$$
BTM01019
  CDK     09212211122D

 40 39  0  0  1  0  0  0  0  0999 V2000
   12.9904   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.0836   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
  3 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
  1 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
 23 34  1  0  0  0  0 
 34 35  2  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 38 40  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10?,11-,12?/m0/s1

> <InChIKey>
YPZRWBKMTBYPTK-VOBJUBJWSA-N

> <SMILES>
S(C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H32N6O12S2

> <Major_Isotope_Mass>
612.151962464

> <ALogP>
-5.3322

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01019

> <Reaction>
GSH-conjugation of sulfhydryl

> <Reaction_ID>
BTMR0221

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Glutathione

> <Precursor_SMILES>
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1

> <Precursor_InChIKey>
RWSXRVCMGQZWBV-WDSKDSINSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
307.0838

$$$$
BTM01020
  CDK     09212211122D

 24 23  0  0  1  0  0  0  0  0999 V2000
   11.6913    1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6913   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8875   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
  3 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 18  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20N4O7S/c13-6(12(22)23)1-2-8(17)16-7(5-24)11(21)15-3-9(18)14-4-10(19)20/h6-7,24H,1-5,13H2,(H,14,18)(H,15,21)(H,16,17)(H,19,20)(H,22,23)/t6-,7-/m0/s1

> <InChIKey>
WFOFQCQAYFKCDZ-BQBZGAKWSA-N

> <SMILES>
SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20N4O7S

> <Major_Isotope_Mass>
364.10526998

> <ALogP>
-3.582299999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01020

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Glutathione

> <Precursor_SMILES>
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1

> <Precursor_InChIKey>
RWSXRVCMGQZWBV-WDSKDSINSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
307.0838

$$$$
BTM01021
  CDK     09212211122D

 24 23  0  0  1  0  0  0  0  0999 V2000
   14.2894    1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6913   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4952   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  3 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20N4O7S/c13-6(11(22)14-3-9(18)19)1-2-8(17)16-7(5-24)12(23)15-4-10(20)21/h6-7,24H,1-5,13H2,(H,14,22)(H,15,23)(H,16,17)(H,18,19)(H,20,21)/t6-,7-/m0/s1

> <InChIKey>
RHIJSGBLPHTYSF-BQBZGAKWSA-N

> <SMILES>
SC[C@H](NC(=O)CC[C@H](N)C(=O)NCC(O)=O)C(=O)NCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20N4O7S

> <Major_Isotope_Mass>
364.10526998

> <ALogP>
-3.582299999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01021

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Glutathione

> <Precursor_SMILES>
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1

> <Precursor_InChIKey>
RWSXRVCMGQZWBV-WDSKDSINSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
307.0838

$$$$
BTM01022
  CDK     09212211122D

 19 19  0  0  1  0  0  0  0  0999 V2000
    5.5134    2.3409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5186    0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8202    0.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2222    0.0864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2273   -1.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205    0.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6241    0.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2862    5.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873    4.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3119    5.3418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875    3.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3120    2.3411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225    0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9679    0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688   -1.4220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861    0.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5876    0.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779    2.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5749    3.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13  7  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H14O10/c10-2(7(14)15)1-18-9-5(13)3(11)4(12)6(19-9)8(16)17/h2-6,9-13H,1H2,(H,14,15)(H,16,17)/t2-,3?,4?,5?,6?,9?/m0/s1

> <InChIKey>
YSDLBURFTRKSGX-YMLGARBMSA-N

> <SMILES>
O=C(O)[C@@H](O)COC1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H14O10

> <Major_Isotope_Mass>
282.05869664799997

> <ALogP>
-2.9505999999999992

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01022

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Glyceric acid

> <Precursor_SMILES>
OCC(O)C(O)=O

> <Precursor_InChI>
InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m0/s1

> <Precursor_InChIKey>
RBNPOMFGQQGHHO-REOHCLBHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
106.0266

$$$$
BTM01023
  CDK     09212211122D

 19 19  0  0  1  0  0  0  0  0999 V2000
   -1.6254    0.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9270    1.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2235    0.4648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9322    2.7192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6358    3.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2338    3.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5303    2.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2745   -1.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9756   -1.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235   -1.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9759    0.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237    1.2100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3341    2.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9562    3.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571    4.9732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2744    2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5759    3.4557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2662    1.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632    0.4507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13  5  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H14O10/c10-1-2(7(14)15)18-9-5(13)3(11)4(12)6(19-9)8(16)17/h2-6,9-13H,1H2,(H,14,15)(H,16,17)/t2-,3?,4?,5?,6?,9?/m0/s1

> <InChIKey>
OXTRFMYDYFCOHF-YMLGARBMSA-N

> <SMILES>
O=C(O)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H14O10

> <Major_Isotope_Mass>
282.05869664799997

> <ALogP>
-2.9505999999999992

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01023

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Glyceric acid

> <Precursor_SMILES>
OCC(O)C(O)=O

> <Precursor_InChI>
InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m0/s1

> <Precursor_InChIKey>
RBNPOMFGQQGHHO-REOHCLBHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
106.0266

$$$$
BTM01024
  CDK     09212211122D

 19 19  0  0  1  0  0  0  0  0999 V2000
    2.9154    2.3319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205    0.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6241    0.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2222    0.0864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2273   -1.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5186    0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8202    0.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225    0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3120    2.3411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875    3.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779    2.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5749    3.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861    0.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5876    0.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9679    0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688   -1.4220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873    4.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2862    5.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3119    5.3418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  8  3  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H14O10/c10-1-2(11)8(17)19-9-5(14)3(12)4(13)6(18-9)7(15)16/h2-6,9-14H,1H2,(H,15,16)/t2-,3?,4?,5?,6?,9?/m0/s1

> <InChIKey>
ZRWGMBZFFFXCQG-YMLGARBMSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)[C@@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H14O10

> <Major_Isotope_Mass>
282.058696648

> <ALogP>
-3.1081

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01024

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Glyceric acid

> <Precursor_SMILES>
OCC(O)C(O)=O

> <Precursor_InChI>
InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m0/s1

> <Precursor_InChIKey>
RBNPOMFGQQGHHO-REOHCLBHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
106.0266

$$$$
BTM01025
  CDK     09212211122D

 11 10  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4594   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  2  0  0  0  0 
  9  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C3H6O7S/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/t2-/m0/s1

> <InChIKey>
WBBSXOGBMVRPSH-REOHCLBHSA-N

> <SMILES>
O=C(O)[C@@H](O)COS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C3H6O7S

> <Major_Isotope_Mass>
185.983423532

> <ALogP>
-1.3547000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01025

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Glyceric acid

> <Precursor_SMILES>
OCC(O)C(O)=O

> <Precursor_InChI>
InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m0/s1

> <Precursor_InChIKey>
RBNPOMFGQQGHHO-REOHCLBHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
106.0266

$$$$
BTM01026
  CDK     09212211122D

 11 10  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  2  0  0  0  0 
  9  5  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C3H6O7S/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/t2-/m0/s1

> <InChIKey>
KBBXOZBSSPTXKI-REOHCLBHSA-N

> <SMILES>
O=C(O)[C@@H](OS(O)(=O)=O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C3H6O7S

> <Major_Isotope_Mass>
185.983423532

> <ALogP>
-1.3547000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01026

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Glyceric acid

> <Precursor_SMILES>
OCC(O)C(O)=O

> <Precursor_InChI>
InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m0/s1

> <Precursor_InChIKey>
RBNPOMFGQQGHHO-REOHCLBHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
106.0266

$$$$
BTM01027
  CDK     09212211122D

 11 10  0  0  1  0  0  0  0  0999 V2000
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H9NO5/c7-2-3(8)5(11)6-1-4(9)10/h3,7-8H,1-2H2,(H,6,11)(H,9,10)/t3-/m0/s1

> <InChIKey>
WQPCLUMFCPYVMS-VKHMYHEASA-N

> <SMILES>
O=C([C@@H](O)CO)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H9NO5

> <Major_Isotope_Mass>
163.048072388

> <ALogP>
-2.1424999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01027

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Glyceric acid

> <Precursor_SMILES>
OCC(O)C(O)=O

> <Precursor_InChI>
InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m0/s1

> <Precursor_InChIKey>
RBNPOMFGQQGHHO-REOHCLBHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
106.0266

$$$$
BTM01028
  CDK     09212211122D

 45 49  0  0  1  0  0  0  0  0999 V2000
    8.8022    9.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    8.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2731    9.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3424    7.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8751    6.9834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4116    5.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4152    4.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9443    5.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4808    3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136    3.5066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5500    2.0800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1200    1.6100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8300    2.3600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8325    3.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    1.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    0.1100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7700   -0.6400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7700   -2.1400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0700   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -2.1400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6689   -2.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700    0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300   -2.1400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8300   -0.6400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1200    0.1100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5500   -0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289   -2.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765    3.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    4.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788   -4.3945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3808   -5.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3876   -6.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0935   -7.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6982   -7.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7072   -8.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9861   -6.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9807   -5.1540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6687   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2878   -7.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2929   -8.9004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5842   -6.6459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10  9  1  0  0  0  0 
 11 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
 13 15  1  0  0  0  0 
 16 15  1  1  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  6  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  6  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17 23  1  0  0  0  0 
 18 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 16  1  6  0  0  0 
 26 27  1  0  0  0  0 
 12 27  1  0  0  0  0 
 27 28  1  1  0  0  0 
 28 29  1  0  0  0  0 
 11 29  1  1  0  0  0 
 25 30  1  6  0  0  0 
 17 31  1  1  0  0  0 
 12 32  1  1  0  0  0 
 10 33  1  6  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 38 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 35 42  1  0  0  0  0 
 42 21  1  0  0  0  0 
 40 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 43 45  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C32H51NO12/c1-14(4-7-22(36)33-13-23(37)38)17-5-6-18-24-19(12-21(35)32(17,18)3)31(2)9-8-16(10-15(31)11-20(24)34)44-30-27(41)25(39)26(40)28(45-30)29(42)43/h14-21,24-28,30,34-35,39-41H,4-13H2,1-3H3,(H,33,36)(H,37,38)(H,42,43)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25?,26?,27?,28?,30?,31+,32-/m1/s1

> <InChIKey>
BWWWIHHYPYDOJQ-CZXMWULHSA-N

> <SMILES>
O=C(O)CNC(=O)CC[C@H]([C@@H]1[C@]2([C@@H](O)C[C@@H]3[C@@]4([C@@H](C[C@H](OC5OC(C(C(C5O)O)O)C(O)=O)CC4)C[C@H]([C@H]3[C@@H]2CC1)O)C)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C32H51NO12

> <Major_Isotope_Mass>
641.341126072

> <ALogP>
-2.9477000000000015

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01028

> <Reaction>
3-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0157

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
BTM00638

> <Precursor_SMILES>
O=C(CC[C@H]([C@@H]1[C@]2([C@@H](O)C[C@@H]3[C@@]4([C@@H](C[C@H](O)CC4)C[C@H]([C@H]3[C@@H]2CC1)O)C)C)C)NCC(O)=O

> <Precursor_InChI>
InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1

> <Precursor_InChIKey>
RFDAIACWWDREDC-FRVQLJSFSA-N

> <Precursor_ALogP>
-1.302999999999997

> <Precursor_Major_Isotope_Mass>
465.30903809600005

$$$$
BTM01029
  CDK     09212211122D

 45 49  0  0  1  0  0  0  0  0999 V2000
    8.8022    9.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    8.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2731    9.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3424    7.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8751    6.9834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4116    5.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4152    4.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9443    5.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4808    3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136    3.5066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5500    2.0800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1200    1.6100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8300    2.3600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8325    3.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    1.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    0.1100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7700   -0.6400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7700   -2.1400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0700   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -2.1400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6689   -2.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700    0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300   -2.1400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8300   -0.6400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1200    0.1100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5500   -0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289   -2.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765    3.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    4.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7185   -4.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4164   -5.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4090   -6.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7028   -7.4220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982   -7.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0887   -8.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8105   -6.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8164   -5.1536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914   -7.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4970   -8.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7876   -6.6446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10  9  1  0  0  0  0 
 11 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
 13 15  1  0  0  0  0 
 16 15  1  1  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  6  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  6  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17 23  1  0  0  0  0 
 18 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 16  1  6  0  0  0 
 26 27  1  0  0  0  0 
 12 27  1  0  0  0  0 
 27 28  1  1  0  0  0 
 28 29  1  0  0  0  0 
 11 29  1  1  0  0  0 
 25 30  1  6  0  0  0 
 17 31  1  1  0  0  0 
 12 32  1  1  0  0  0 
 10 33  1  6  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 38 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 35 42  1  0  0  0  0 
 42 30  1  0  0  0  0 
 40 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 43 45  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C32H51NO12/c1-14(4-7-22(36)33-13-23(37)38)17-5-6-18-24-19(12-21(35)32(17,18)3)31(2)9-8-16(34)10-15(31)11-20(24)44-30-27(41)25(39)26(40)28(45-30)29(42)43/h14-21,24-28,30,34-35,39-41H,4-13H2,1-3H3,(H,33,36)(H,37,38)(H,42,43)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25?,26?,27?,28?,30?,31+,32-/m1/s1

> <InChIKey>
GJSSRNIGAVXWCG-CZXMWULHSA-N

> <SMILES>
O=C(O)CNC(=O)CC[C@H]([C@@H]1[C@]2([C@@H](O)C[C@@H]3[C@@]4([C@@H](C[C@H](O)CC4)C[C@H]([C@H]3[C@@H]2CC1)OC5OC(C(C(C5O)O)O)C(O)=O)C)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C32H51NO12

> <Major_Isotope_Mass>
641.341126072

> <ALogP>
-2.9477000000000015

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01029

> <Reaction>
7-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0161

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
BTM00638

> <Precursor_SMILES>
O=C(CC[C@H]([C@@H]1[C@]2([C@@H](O)C[C@@H]3[C@@]4([C@@H](C[C@H](O)CC4)C[C@H]([C@H]3[C@@H]2CC1)O)C)C)C)NCC(O)=O

> <Precursor_InChI>
InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1

> <Precursor_InChIKey>
RFDAIACWWDREDC-FRVQLJSFSA-N

> <Precursor_ALogP>
-1.302999999999997

> <Precursor_Major_Isotope_Mass>
465.30903809600005

$$$$
BTM01030
  CDK     09212211122D

 37 40  0  0  1  0  0  0  0  0999 V2000
    8.8022    9.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    8.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2731    9.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3424    7.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8751    6.9834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4116    5.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4152    4.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9443    5.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4808    3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136    3.5066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5500    2.0800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1200    1.6100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8300    2.3600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8325    3.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    1.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    0.1100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7700   -0.6400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7700   -2.1400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0700   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -2.1400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6689   -2.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700    0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300   -2.1400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8300   -0.6400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1200    0.1100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5500   -0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289   -2.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765    3.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    4.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9676   -5.1404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6687   -4.3902    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1554   -5.7997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1915   -4.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10  9  1  0  0  0  0 
 11 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
 13 15  1  0  0  0  0 
 16 15  1  1  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  6  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  6  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17 23  1  0  0  0  0 
 18 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 16  1  6  0  0  0 
 26 27  1  0  0  0  0 
 12 27  1  0  0  0  0 
 27 28  1  1  0  0  0 
 28 29  1  0  0  0  0 
 11 29  1  1  0  0  0 
 25 30  1  6  0  0  0 
 17 31  1  1  0  0  0 
 12 32  1  1  0  0  0 
 10 33  1  6  0  0  0 
 34 35  1  0  0  0  0 
 35 36  2  0  0  0  0 
 35 37  2  0  0  0  0 
 35 21  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H43NO9S/c1-14(4-7-22(30)27-13-23(31)32)17-5-6-18-24-19(12-21(29)26(17,18)3)25(2)9-8-16(36-37(33,34)35)10-15(25)11-20(24)28/h14-21,24,28-29H,4-13H2,1-3H3,(H,27,30)(H,31,32)(H,33,34,35)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1

> <InChIKey>
ZXUWKFXQTSOVDY-FRVQLJSFSA-N

> <SMILES>
O=C(O)CNC(=O)CC[C@H]([C@@H]1[C@]2([C@@H](O)C[C@@H]3[C@@]4([C@@H](C[C@H](OS(O)(=O)=O)CC4)C[C@H]([C@H]3[C@@H]2CC1)O)C)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H43NO9S

> <Major_Isotope_Mass>
545.265852956

> <ALogP>
-1.351799999999997

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01030

> <Reaction>
3-OH-Sulfation of sterol

> <Reaction_ID>
BTMR0503

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
BTM00638

> <Precursor_SMILES>
O=C(CC[C@H]([C@@H]1[C@]2([C@@H](O)C[C@@H]3[C@@]4([C@@H](C[C@H](O)CC4)C[C@H]([C@H]3[C@@H]2CC1)O)C)C)C)NCC(O)=O

> <Precursor_InChI>
InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1

> <Precursor_InChIKey>
RFDAIACWWDREDC-FRVQLJSFSA-N

> <Precursor_ALogP>
-1.302999999999997

> <Precursor_Major_Isotope_Mass>
465.30903809600005

$$$$
BTM01031
  CDK     09212211122D

 37 40  0  0  1  0  0  0  0  0999 V2000
    8.8022    9.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    8.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2731    9.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3424    7.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8751    6.9834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4116    5.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4152    4.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9443    5.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4808    3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136    3.5066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5500    2.0800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1200    1.6100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8300    2.3600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8325    3.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    1.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    0.1100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7700   -0.6400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7700   -2.1400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0700   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -2.1400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6689   -2.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700    0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300   -2.1400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8300   -0.6400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1200    0.1100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5500   -0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289   -2.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765    3.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    4.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8295   -5.1400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287   -4.3902    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415   -5.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6059   -4.1300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10  9  1  0  0  0  0 
 11 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
 13 15  1  0  0  0  0 
 16 15  1  1  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  6  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  6  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17 23  1  0  0  0  0 
 18 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 16  1  6  0  0  0 
 26 27  1  0  0  0  0 
 12 27  1  0  0  0  0 
 27 28  1  1  0  0  0 
 28 29  1  0  0  0  0 
 11 29  1  1  0  0  0 
 25 30  1  6  0  0  0 
 17 31  1  1  0  0  0 
 12 32  1  1  0  0  0 
 10 33  1  6  0  0  0 
 34 35  1  0  0  0  0 
 35 36  2  0  0  0  0 
 35 37  2  0  0  0  0 
 35 30  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H43NO9S/c1-14(4-7-22(30)27-13-23(31)32)17-5-6-18-24-19(12-21(29)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)36-37(33,34)35/h14-21,24,28-29H,4-13H2,1-3H3,(H,27,30)(H,31,32)(H,33,34,35)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1

> <InChIKey>
BJPPZTDOLXZUSK-FRVQLJSFSA-N

> <SMILES>
O=C(O)CNC(=O)CC[C@H]([C@@H]1[C@]2([C@@H](O)C[C@@H]3[C@@]4([C@@H](C[C@H](O)CC4)C[C@H]([C@H]3[C@@H]2CC1)OS(O)(=O)=O)C)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H43NO9S

> <Major_Isotope_Mass>
545.265852956

> <ALogP>
-1.351799999999997

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01031

> <Reaction>
7-OH-Sulfation of sterol

> <Reaction_ID>
BTMR0504

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
BTM00638

> <Precursor_SMILES>
O=C(CC[C@H]([C@@H]1[C@]2([C@@H](O)C[C@@H]3[C@@]4([C@@H](C[C@H](O)CC4)C[C@H]([C@H]3[C@@H]2CC1)O)C)C)C)NCC(O)=O

> <Precursor_InChI>
InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1

> <Precursor_InChIKey>
RFDAIACWWDREDC-FRVQLJSFSA-N

> <Precursor_ALogP>
-1.302999999999997

> <Precursor_Major_Isotope_Mass>
465.30903809600005

$$$$
BTM01032
  CDK     09212211122D

 37 40  0  0  1  0  0  0  0  0999 V2000
    8.8022    9.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    8.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2731    9.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3424    7.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8751    6.9834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4116    5.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4152    4.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9443    5.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4808    3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136    3.5066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5500    2.0800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1200    1.6100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8300    2.3600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8325    3.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    1.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    0.1100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7700   -0.6400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7700   -2.1400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0700   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -2.1400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6689   -2.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700    0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300   -2.1400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8300   -0.6400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1200    0.1100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5500   -0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289   -2.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765    3.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    4.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4628    6.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4653    4.6122    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420    4.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9807    3.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10  9  1  0  0  0  0 
 11 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
 13 15  1  0  0  0  0 
 16 15  1  1  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  6  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  6  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17 23  1  0  0  0  0 
 18 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 16  1  6  0  0  0 
 26 27  1  0  0  0  0 
 12 27  1  0  0  0  0 
 27 28  1  1  0  0  0 
 28 29  1  0  0  0  0 
 11 29  1  1  0  0  0 
 25 30  1  6  0  0  0 
 17 31  1  1  0  0  0 
 12 32  1  1  0  0  0 
 10 33  1  6  0  0  0 
 34 35  1  0  0  0  0 
 35 36  2  0  0  0  0 
 35 37  2  0  0  0  0 
 35 14  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H43NO9S/c1-14(4-7-22(30)27-13-23(31)32)17-5-6-18-24-19(12-21(26(17,18)3)36-37(33,34)35)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-29H,4-13H2,1-3H3,(H,27,30)(H,31,32)(H,33,34,35)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1

> <InChIKey>
JZLKXIMBAHDSBJ-FRVQLJSFSA-N

> <SMILES>
O=C(O)CNC(=O)CC[C@H]([C@@H]1[C@]2([C@@H](OS(O)(=O)=O)C[C@@H]3[C@@]4([C@@H](C[C@H](O)CC4)C[C@H]([C@H]3[C@@H]2CC1)O)C)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H43NO9S

> <Major_Isotope_Mass>
545.265852956

> <ALogP>
-1.351799999999997

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01032

> <Reaction>
12-OH-Sulfation of sterol

> <Reaction_ID>
BTMR0506

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
BTM00638

> <Precursor_SMILES>
O=C(CC[C@H]([C@@H]1[C@]2([C@@H](O)C[C@@H]3[C@@]4([C@@H](C[C@H](O)CC4)C[C@H]([C@H]3[C@@H]2CC1)O)C)C)C)NCC(O)=O

> <Precursor_InChI>
InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1

> <Precursor_InChIKey>
RFDAIACWWDREDC-FRVQLJSFSA-N

> <Precursor_ALogP>
-1.302999999999997

> <Precursor_Major_Isotope_Mass>
465.30903809600005

$$$$
BTM01033
  CDK     09212211122D

 37 40  0  0  1  0  0  0  0  0999 V2000
    8.8022    9.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    8.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3424    7.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8751    6.9834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4116    5.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4152    4.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9443    5.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4808    3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136    3.5066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5500    2.0800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1200    1.6100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8300    2.3600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8325    3.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    1.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    0.1100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7700   -0.6400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7700   -2.1400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0700   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -2.1400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6689   -2.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700    0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300   -2.1400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8300   -0.6400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1200    0.1100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5500   -0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289   -2.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765    3.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    4.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6675   12.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2039   10.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2076    9.6573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7367   10.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2731    9.0336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9  8  1  0  0  0  0 
 10  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 12 14  1  0  0  0  0 
 15 14  1  1  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  6  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  6  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 22  1  0  0  0  0 
 17 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 15  1  6  0  0  0 
 25 26  1  0  0  0  0 
 11 26  1  0  0  0  0 
 26 27  1  1  0  0  0 
 27 28  1  0  0  0  0 
 10 28  1  1  0  0  0 
 24 29  1  6  0  0  0 
 16 30  1  1  0  0  0 
 11 31  1  1  0  0  0 
  9 32  1  6  0  0  0 
 33 34  1  0  0  0  0 
 34 35  2  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C28H46N2O7/c1-15(4-7-23(34)29-13-24(35)30-14-25(36)37)18-5-6-19-26-20(12-22(33)28(18,19)3)27(2)9-8-17(31)10-16(27)11-21(26)32/h15-22,26,31-33H,4-14H2,1-3H3,(H,29,34)(H,30,35)(H,36,37)/t15-,16+,17-,18-,19+,20+,21-,22+,26+,27+,28-/m1/s1

> <InChIKey>
HAYYIOAHIPQKBA-NLLMDGPUSA-N

> <SMILES>
O=C(CNC(=O)CC[C@H]([C@@H]1[C@]2([C@@H](O)C[C@@H]3[C@@]4([C@@H](C[C@H](O)CC4)C[C@H]([C@H]3[C@@H]2CC1)O)C)C)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C28H46N2O7

> <Major_Isotope_Mass>
522.330501812

> <ALogP>
-2.139600000000002

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01033

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
BTM00638

> <Precursor_SMILES>
O=C(CC[C@H]([C@@H]1[C@]2([C@@H](O)C[C@@H]3[C@@]4([C@@H](C[C@H](O)CC4)C[C@H]([C@H]3[C@@H]2CC1)O)C)C)C)NCC(O)=O

> <Precursor_InChI>
InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1

> <Precursor_InChIKey>
RFDAIACWWDREDC-FRVQLJSFSA-N

> <Precursor_ALogP>
-1.302999999999997

> <Precursor_Major_Isotope_Mass>
465.30903809600005

$$$$
BTM01034
  CDK     09212211122D

 17 16  0  0  1  0  0  0  0  0999 V2000
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3923    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  0  0  0  0 
  3  4  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H19N3O4/c1-6(2)3-7(13-8(14)4-11)10(17)12-5-9(15)16/h6-7H,3-5,11H2,1-2H3,(H,12,17)(H,13,14)(H,15,16)/t7-/m0/s1

> <InChIKey>
CCBIBMKQNXHNIN-ZETCQYMHSA-N

> <SMILES>
O=C([C@@H](NC(=O)CN)CC(C)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H19N3O4

> <Major_Isotope_Mass>
245.137556088

> <ALogP>
-1.9915000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01034

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Glycyl-L-leucine

> <Precursor_SMILES>
CC(C)C[C@H](NC(=O)CN)C(O)=O

> <Precursor_InChI>
InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1

> <Precursor_InChIKey>
DKEXFJVMVGETOO-LURJTMIESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
188.1160

$$$$
BTM01035
  CDK     09212211122D

 24 25  0  0  1  0  0  0  0  0999 V2000
    1.0691    1.7104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2325    2.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2377    3.9559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5290    1.7014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6861    0.2054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5699   -0.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8560   -0.3309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8795   -2.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3054   -2.7300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1487   -0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9083    2.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587    4.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    3.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6787    4.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6787    6.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9798    6.9468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    6.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837    8.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587    6.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399    6.9511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9777    3.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2768    4.7100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9774    2.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  4 12  1  0  0  0  0 
 13  3  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H20N2O9/c14-4-6(16)15-3-1-2-5(15)12(22)24-13-9(19)7(17)8(18)10(23-13)11(20)21/h5,7-10,13,17-19H,1-4,14H2,(H,20,21)/t5-,7?,8?,9?,10?,13?/m0/s1

> <InChIKey>
LKDMJRDIFLRIRT-VKGJYFOTSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)[C@H]2N(C(=O)CN)CCC2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H20N2O9

> <Major_Isotope_Mass>
348.11688022

> <ALogP>
-4.35

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01035

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Glycylproline

> <Precursor_SMILES>
NCC(=O)N1CCCC1C(O)=O

> <Precursor_InChI>
InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1

> <Precursor_InChIKey>
KZNQNBZMBZJQJO-YFKPBYRVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
172.0847

$$$$
BTM01036
  CDK     09212211122D

 16 16  0  0  1  0  0  0  0  0999 V2000
    3.0844   -0.0292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3963   -1.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8228   -1.9600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0428   -1.0800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0458    0.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482    1.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3463    1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3492    2.6675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2528   -1.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7928   -3.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2928   -3.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6864   -2.5767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -3.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0520   -4.5075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8549   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2815   -2.5001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  1  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  3 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H15N3O4/c10-4-7(13)12-3-1-2-6(12)9(16)11-5-8(14)15/h6H,1-5,10H2,(H,11,16)(H,14,15)/t6-/m0/s1

> <InChIKey>
NSVOVKWEKGEOQB-LURJTMIESA-N

> <SMILES>
O=C([C@H]1N(C(=O)CN)CCC1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H15N3O4

> <Major_Isotope_Mass>
229.10625596

> <ALogP>
-3.3844000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01036

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Glycylproline

> <Precursor_SMILES>
NCC(=O)N1CCCC1C(O)=O

> <Precursor_InChI>
InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1

> <Precursor_InChIKey>
KZNQNBZMBZJQJO-YFKPBYRVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
172.0847

$$$$
BTM01037
  CDK     09212211122D

 32 35  0  0  1  0  0  0  0  0999 V2000
   -0.6585    3.1291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100    1.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0300    0.9200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800   -0.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900   -1.3700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5900   -0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5600    0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200   -1.1800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3180   -2.6262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3836   -3.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2073   -5.0437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6787   -6.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6301   -7.6071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469   -4.6492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7155   -3.1507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9677   -2.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8184   -5.5860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4155   -1.2529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4599   -0.9530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0648   -1.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8899   -0.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8446   -2.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489   -3.5397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2154   -5.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3823   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1627   -7.4502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7983   -5.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9761   -6.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0115   -3.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4052   -3.3598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  6 10  1  0  0  0  0 
 11 10  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  1  0  0  0 
 14 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 17  1  0  0  0  0 
 17 18  1  6  0  0  0 
 16 19  1  6  0  0  0 
  4 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 19  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H21N5O11/c17-16-19-11-4(12(27)20-16)18-2-21(11)13-8(26)9(3(1-22)30-13)31-15-7(25)5(23)6(24)10(32-15)14(28)29/h2-3,5-10,13,15,22-26H,1H2,(H,28,29)(H3,17,19,20,27)/t3-,5?,6?,7?,8-,9-,10?,13-,15?/m1/s1

> <InChIKey>
GTYXOZSRZCUQJF-IACXHSGQSA-N

> <SMILES>
O=C1N=C(NC2=C1N=CN2[C@@H]3O[C@H](CO)[C@H]([C@H]3O)OC4OC(C(O)=O)C(C(C4O)O)O)N

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H21N5O11

> <Major_Isotope_Mass>
459.12375649200004

> <ALogP>
-3.822499999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01037

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Guanosine

> <Precursor_SMILES>
NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1

> <Precursor_InChIKey>
NYHBQMYGNKIUIF-UUOKFMHZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
283.0916

$$$$
BTM01038
  CDK     09212211122D

 32 35  0  0  1  0  0  0  0  0999 V2000
   -0.6585    3.1291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100    1.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0300    0.9200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800   -0.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900   -1.3700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5900   -0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5600    0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200   -1.1800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3180   -2.6262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3836   -3.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2073   -5.0437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6787   -6.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6301   -7.6071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469   -4.6492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7155   -3.1507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9677   -2.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8184   -5.5860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4155   -1.2529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1662   -7.3628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8274   -6.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5722   -7.5077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7438   -5.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4043   -4.5117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3090   -2.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5557   -2.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4728   -0.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9145   -2.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1723   -2.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9905   -4.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3276   -5.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  6 10  1  0  0  0  0 
 11 10  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  1  0  0  0 
 14 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 17  1  0  0  0  0 
 17 18  1  6  0  0  0 
 16 19  1  6  0  0  0 
  4 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 18  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H21N5O11/c17-16-19-11-4(12(27)20-16)18-2-21(11)13-9(5(23)3(1-22)30-13)31-15-8(26)6(24)7(25)10(32-15)14(28)29/h2-3,5-10,13,15,22-26H,1H2,(H,28,29)(H3,17,19,20,27)/t3-,5-,6?,7?,8?,9-,10?,13-,15?/m1/s1

> <InChIKey>
VPMBLZIODMPLPU-CBKOQXAOSA-N

> <SMILES>
O=C1N=C(NC2=C1N=CN2[C@@H]3O[C@H](CO)[C@H]([C@H]3OC4OC(C(O)=O)C(C(C4O)O)O)O)N

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H21N5O11

> <Major_Isotope_Mass>
459.123756492

> <ALogP>
-3.822499999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01038

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Guanosine

> <Precursor_SMILES>
NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1

> <Precursor_InChIKey>
NYHBQMYGNKIUIF-UUOKFMHZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
283.0916

$$$$
BTM01039
  CDK     09212211122D

 32 35  0  0  1  0  0  0  0  0999 V2000
   -0.6585    3.1291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100    1.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0300    0.9200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800   -0.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900   -1.3700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5900   -0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5600    0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200   -1.1800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3180   -2.6262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3836   -3.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2073   -5.0437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6787   -6.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6301   -7.6071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469   -4.6492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7155   -3.1507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9677   -2.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8184   -5.5860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4155   -1.2529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9444  -12.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4107  -10.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3579   -9.7413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0702  -10.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6044   -9.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -9.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0426  -10.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5235   -9.9280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992  -11.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4427  -12.7551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0113  -11.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4740  -13.2214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  6 10  1  0  0  0  0 
 11 10  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  1  0  0  0 
 14 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 17  1  0  0  0  0 
 17 18  1  6  0  0  0 
 16 19  1  6  0  0  0 
  4 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 15  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H21N5O11/c17-16-19-11-4(12(27)20-16)18-2-21(11)13-8(25)5(22)3(31-13)1-30-15-9(26)6(23)7(24)10(32-15)14(28)29/h2-3,5-10,13,15,22-26H,1H2,(H,28,29)(H3,17,19,20,27)/t3-,5-,6?,7?,8-,9?,10?,13-,15?/m1/s1

> <InChIKey>
RKBWUBNPKFQIMJ-JMQLGWLJSA-N

> <SMILES>
O=C1N=C(NC2=C1N=CN2[C@@H]3O[C@H](COC4OC(C(O)=O)C(C(C4O)O)O)[C@H]([C@H]3O)O)N

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H21N5O11

> <Major_Isotope_Mass>
459.12375649200004

> <ALogP>
-3.822499999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01039

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Guanosine

> <Precursor_SMILES>
NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1

> <Precursor_InChIKey>
NYHBQMYGNKIUIF-UUOKFMHZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
283.0916

$$$$
BTM01040
  CDK     09212211122D

 32 35  0  0  1  0  0  0  0  0999 V2000
   -0.6585    3.1291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100    1.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0300    0.9200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800   -0.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900   -1.3700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5900   -0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5600    0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200   -1.1800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3180   -2.6262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3836   -3.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2073   -5.0437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6787   -6.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6301   -7.6071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469   -4.6492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7155   -3.1507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9677   -2.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8184   -5.5860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4155   -1.2529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6747   -0.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0111   -1.1209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2714   -0.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1953    1.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4545    2.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8589    1.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7828    3.3733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5986    1.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2633    1.7436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6067   -0.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8661   -0.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6825   -2.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  6 10  1  0  0  0  0 
 11 10  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  1  0  0  0 
 14 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 17  1  0  0  0  0 
 17 18  1  6  0  0  0 
 16 19  1  6  0  0  0 
  4 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H21N5O11/c22-1-3-5(23)9(27)14(31-3)21-2-17-4-11(21)18-16(19-12(4)28)20-13-8(26)6(24)7(25)10(32-13)15(29)30/h2-3,5-10,13-14,22-27H,1H2,(H,29,30)(H2,18,19,20,28)/t3-,5-,6?,7?,8?,9-,10?,13?,14-/m1/s1

> <InChIKey>
WAXNATLSUADJNA-WKSPPBMSSA-N

> <SMILES>
O=C1N=C(NC2=C1N=CN2[C@@H]3O[C@H](CO)[C@H]([C@H]3O)O)NC4OC(C(O)C(O)C4O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H21N5O11

> <Major_Isotope_Mass>
459.12375649200004

> <ALogP>
-3.675699999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01040

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Guanosine

> <Precursor_SMILES>
NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1

> <Precursor_InChIKey>
NYHBQMYGNKIUIF-UUOKFMHZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
283.0916

$$$$
BTM01041
  CDK     09212211122D

 24 26  0  0  1  0  0  0  0  0999 V2000
   -0.6585    3.1291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100    1.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0300    0.9200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800   -0.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900   -1.3700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5900   -0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5600    0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200   -1.1800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3180   -2.6262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3836   -3.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2073   -5.0437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6787   -6.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6301   -7.6071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469   -4.6492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7155   -3.1507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9677   -2.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8184   -5.5860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4155   -1.2529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529  -10.1706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -9.0109    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108   -8.2466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1246  -10.1492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  6 10  1  0  0  0  0 
 11 10  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  1  0  0  0 
 14 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 17  1  0  0  0  0 
 17 18  1  6  0  0  0 
 16 19  1  6  0  0  0 
  4 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  2  0  0  0  0 
 22 15  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H13N5O8S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1

> <InChIKey>
NAAAVEJZEVEAMU-UUOKFMHZSA-N

> <SMILES>
O=C1N=C(NC2=C1N=CN2[C@@H]3O[C@H](COS(O)(=O)=O)[C@H]([C@H]3O)O)N

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H13N5O8S

> <Major_Isotope_Mass>
363.048483376

> <ALogP>
-2.2266

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01041

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Guanosine

> <Precursor_SMILES>
NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1

> <Precursor_InChIKey>
NYHBQMYGNKIUIF-UUOKFMHZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
283.0916

$$$$
BTM01042
  CDK     09212211122D

 24 26  0  0  1  0  0  0  0  0999 V2000
   -0.6585    3.1291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100    1.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0300    0.9200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800   -0.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900   -1.3700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5900   -0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5600    0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200   -1.1800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3180   -2.6262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3836   -3.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2073   -5.0437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6787   -6.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6301   -7.6071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469   -4.6492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7155   -3.1507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9677   -2.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8184   -5.5860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4155   -1.2529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7643   -8.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5928   -7.0689    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716   -6.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8737   -8.3853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  6 10  1  0  0  0  0 
 11 10  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  1  0  0  0 
 14 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 17  1  0  0  0  0 
 17 18  1  6  0  0  0 
 16 19  1  6  0  0  0 
  4 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  2  0  0  0  0 
 22 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H13N5O8S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-5(17)6(3(1-16)22-9)23-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1

> <InChIKey>
SGKOFYWTTPGJLS-UUOKFMHZSA-N

> <SMILES>
O=C1N=C(NC2=C1N=CN2[C@@H]3O[C@H](CO)[C@H]([C@H]3O)OS(O)(=O)=O)N

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H13N5O8S

> <Major_Isotope_Mass>
363.04848337600004

> <ALogP>
-2.2266

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01042

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Guanosine

> <Precursor_SMILES>
NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1

> <Precursor_InChIKey>
NYHBQMYGNKIUIF-UUOKFMHZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
283.0916

$$$$
BTM01043
  CDK     09212211122D

 24 26  0  0  1  0  0  0  0  0999 V2000
   -0.6585    3.1291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100    1.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0300    0.9200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800   -0.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900   -1.3700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5900   -0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5600    0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200   -1.1800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3180   -2.6262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3836   -3.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2073   -5.0437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6787   -6.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6301   -7.6071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469   -4.6492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7155   -3.1507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9677   -2.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8184   -5.5860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4155   -1.2529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5612   -2.1708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3090   -2.9965    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4147   -4.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3397   -4.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  6 10  1  0  0  0  0 
 11 10  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  1  0  0  0 
 14 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 17  1  0  0  0  0 
 17 18  1  6  0  0  0 
 16 19  1  6  0  0  0 
  4 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  2  0  0  0  0 
 22 18  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H13N5O8S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(23-24(19,20)21)5(17)3(1-16)22-9/h2-3,5-6,9,16-17H,1H2,(H,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1

> <InChIKey>
JLQSZRRBMAHFLY-UUOKFMHZSA-N

> <SMILES>
O=C1N=C(NC2=C1N=CN2[C@@H]3O[C@H](CO)[C@H]([C@H]3OS(O)(=O)=O)O)N

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H13N5O8S

> <Major_Isotope_Mass>
363.04848337600004

> <ALogP>
-2.2266

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01043

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Guanosine

> <Precursor_SMILES>
NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1

> <Precursor_InChIKey>
NYHBQMYGNKIUIF-UUOKFMHZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
283.0916

$$$$
BTM01044
  CDK     09212211122D

 23 23  0  0  0  0  0  0  0  0999 V2000
    9.4002    4.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4053    3.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7070    2.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1089    2.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8073    3.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5108    2.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092    3.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128    2.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112    3.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6060    4.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3147    2.3185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9869    3.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9974    4.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969    5.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873    4.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8843    5.3415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955    3.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8970    2.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2773    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782    0.8190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967    6.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5956    7.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975    7.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 12 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H20O10/c14-6(15)4-2-1-3-5-7(16)22-13-10(19)8(17)9(18)11(23-13)12(20)21/h8-11,13,17-19H,1-5H2,(H,14,15)(H,20,21)

> <InChIKey>
NLFONAXLYJQTBR-UHFFFAOYSA-N

> <SMILES>
O=C(O)CCCCCC(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H20O10

> <Major_Isotope_Mass>
336.10564683999996

> <ALogP>
-3.0761999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01044

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Heptanedioic acid

> <Precursor_SMILES>
OC(=O)CCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)

> <Precursor_InChIKey>
WLJVNTCWHIRURA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
160.0735

$$$$
BTM01045
  CDK     09212211122D

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  9  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H15NO5/c11-7(10-6-9(14)15)4-2-1-3-5-8(12)13/h1-6H2,(H,10,11)(H,12,13)(H,14,15)

> <InChIKey>
LKSHZHKCZLHNRG-UHFFFAOYSA-N

> <SMILES>
O=C(O)CCCCCC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H15NO5

> <Major_Isotope_Mass>
217.09502258

> <ALogP>
-2.1106000000000016

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01045

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Heptanedioic acid

> <Precursor_SMILES>
OC(=O)CCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)

> <Precursor_InChIKey>
WLJVNTCWHIRURA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
160.0735

$$$$
BTM01046
  CDK     09212211122D

 30 30  0  0  0  0  0  0  0  0999 V2000
   -1.0076    9.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0024    7.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989    6.8095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992    6.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5956    7.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8972    6.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1937    7.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4953    6.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917    7.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0934    6.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3898    7.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6914    6.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9879    7.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2895    6.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5859    7.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8875    6.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1840    7.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4856    6.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6005    7.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6110    9.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9105    9.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2009    9.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4979    9.8325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2091    7.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5106    6.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8909    6.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8918    5.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9103   11.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2092   12.0742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6111   12.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 19  3  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H40O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(23)29-22-19(26)17(24)18(25)20(30-22)21(27)28/h17-20,22,24-26H,2-15H2,1H3,(H,27,28)

> <InChIKey>
VQJIPERBRVAXHC-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCCCCCCCCCCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H40O8

> <Major_Isotope_Mass>
432.27231824

> <ALogP>
-5.699899999999998

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01046

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Hexadecanoic acid

> <Precursor_SMILES>
CCCCCCCCCCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)

> <Precursor_InChIKey>
IPCSVZSSVZVIGE-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
256.2402

$$$$
BTM01047
  CDK     09212211122D

 22 21  0  0  0  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h2-16H2,1H3,(H,19,20)(H,21,22)

> <InChIKey>
KVTFEOAKFFQCCX-UHFFFAOYSA-N

> <SMILES>
O=C(CCCCCCCCCCCCCCC)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H35NO3

> <Major_Isotope_Mass>
313.26169398

> <ALogP>
-4.734299999999998

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01047

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Hexadecanoic acid

> <Precursor_SMILES>
CCCCCCCCCCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)

> <Precursor_InChIKey>
IPCSVZSSVZVIGE-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
256.2402

$$$$
BTM01048
  CDK     09212211122D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.2594    3.4502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646    1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681    1.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5662    1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    1.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1642    1.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4607    1.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7623    1.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335    1.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    3.4594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435    4.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339    3.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309    4.2188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9421    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2436    1.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239    1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248   -0.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433    5.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422    6.4605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3441    6.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9  3  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O8/c1-2-3-4-5-6(13)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h7-10,12,14-16H,2-5H2,1H3,(H,17,18)

> <InChIKey>
CERURDBELDZQJB-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O8

> <Major_Isotope_Mass>
292.1158176

> <ALogP>
-2.8199

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01048

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Hexanoic acid

> <Precursor_SMILES>
CCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)

> <Precursor_InChIKey>
FUZZWVXGSFPDMH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
116.0837

$$$$
BTM01049
  CDK     09212211122D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)

> <InChIKey>
UPCKIPHSXMXJOX-UHFFFAOYSA-N

> <SMILES>
O=C(CCCCC)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H15NO3

> <Major_Isotope_Mass>
173.10519333999997

> <ALogP>
-1.8542999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01049

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Hexanoic acid

> <Precursor_SMILES>
CCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)

> <Precursor_InChIKey>
FUZZWVXGSFPDMH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
116.0837

$$$$
BTM01050
  CDK     09212211122D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.2390    5.0440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4890    3.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0110    3.7450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610    5.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610    5.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0110    3.7450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390    2.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7398    2.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4898    1.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7390   -0.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382   -0.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4882    1.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7610    7.6421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2610    7.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5110    8.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5110    6.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0110    6.3431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  7 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  5  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H12N2O4/c14-9(12-7-10(15)16)6-13-11(17)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,14)(H,13,17)(H,15,16)

> <InChIKey>
FWYPSSZPXQVFRB-UHFFFAOYSA-N

> <SMILES>
O=C(NCC(=O)NCC(O)=O)C1=CC=CC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H12N2O4

> <Major_Isotope_Mass>
236.079706864

> <ALogP>
-0.22950000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01050

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
BTM00598

> <Precursor_SMILES>
O=C(C1=CC=CC=C1)NCC(O)=O

> <Precursor_InChI>
InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)

> <Precursor_InChIKey>
QIAFMBKCNZACKA-UHFFFAOYSA-N

> <Precursor_ALogP>
0.6071000000000003

> <Precursor_Major_Isotope_Mass>
179.05824314799997

$$$$
BTM01051
  CDK     09212211122D

 25 26  0  0  0  0  0  0  0  0999 V2000
   -2.5951   -0.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2883   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023    1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    3.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115    4.0157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    3.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    4.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0178    5.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2900    3.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    1.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    6.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987    5.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    6.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    7.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1997    8.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987    8.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6036   10.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    7.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0199    8.5197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1976    5.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4967    6.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1973    4.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  7 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  5 13  1  0  0  0  0 
 14 11  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H18O10/c1-23-8-4-6(5-9(16)17)2-3-7(8)24-15-12(20)10(18)11(19)13(25-15)14(21)22/h2-4,10-13,15,18-20H,5H2,1H3,(H,16,17)(H,21,22)

> <InChIKey>
CXBMXYMXMRBMJY-UHFFFAOYSA-N

> <SMILES>
O=C(O)CC1=CC(OC)=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H18O10

> <Major_Isotope_Mass>
358.089996776

> <ALogP>
-0.3620000000000012

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01051

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Homovanillic acid

> <Precursor_SMILES>
COC1=CC(CC(O)=O)=CC=C1O

> <Precursor_InChI>
InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)

> <Precursor_InChIKey>
QRMZSPFSDQBLIX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.0579

$$$$
BTM01052
  CDK     09212211122D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2912    3.2643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963    1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    1.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8944    1.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8887    3.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1852    4.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1802    5.5285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4768    6.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4873    3.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7837    4.0367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4929    1.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1965    1.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3017    1.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3122    3.2735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6117    4.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9021    3.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1991    4.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9103    1.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2118    1.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5921    1.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5930   -0.4897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9104    6.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3123    6.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  7 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  5 13  1  0  0  0  0 
 14  3  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H18O10/c1-23-8-4-6(2-3-7(8)16)5-9(17)24-15-12(20)10(18)11(19)13(25-15)14(21)22/h2-4,10-13,15-16,18-20H,5H2,1H3,(H,21,22)

> <InChIKey>
GDIFQIPQNDPIDC-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CC2=CC(OC)=C(O)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H18O10

> <Major_Isotope_Mass>
358.089996776

> <ALogP>
-0.3620000000000012

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01052

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Homovanillic acid

> <Precursor_SMILES>
COC1=CC(CC(O)=O)=CC=C1O

> <Precursor_InChI>
InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)

> <Precursor_InChIKey>
QRMZSPFSDQBLIX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.0579

$$$$
BTM01053
  CDK     09212211122D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.9647    3.8432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2637    3.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5628    3.8432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2637    1.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9647    0.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9652   -0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3339   -1.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3341   -2.9076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333   -3.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6334   -0.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9324   -1.4068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6339    0.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348    1.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5305   -1.4068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2314   -0.6568    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2673    0.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1956    0.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  7 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  5 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H10O7S/c1-15-8-4-6(5-9(10)11)2-3-7(8)16-17(12,13)14/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14)

> <InChIKey>
IACOAKYXFIWAQN-UHFFFAOYSA-N

> <SMILES>
O=C(O)CC1=CC(OC)=C(OS(O)(=O)=O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H10O7S

> <Major_Isotope_Mass>
262.01472365999996

> <ALogP>
1.0473999999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01053

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Homovanillic acid

> <Precursor_SMILES>
COC1=CC(CC(O)=O)=CC=C1O

> <Precursor_InChI>
InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)

> <Precursor_InChIKey>
QRMZSPFSDQBLIX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.0579

$$$$
BTM01054
  CDK     09212211122D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.2384    1.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2384    2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9394    3.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6592    3.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9582    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2574    3.5452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5563    2.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9577    1.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568    0.5446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6582    0.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592    1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4346    2.7946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1356    3.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1356    5.0446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8365    2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5375    3.5446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  6  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  4 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H13NO5/c1-17-9-4-7(2-3-8(9)13)5-10(14)12-6-11(15)16/h2-4,13H,5-6H2,1H3,(H,12,14)(H,15,16)

> <InChIKey>
UNMLBEHRWHPYKM-UHFFFAOYSA-N

> <SMILES>
O=C(CC1=CC(OC)=C(O)C=C1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H13NO5

> <Major_Isotope_Mass>
239.07937251599998

> <ALogP>
0.6036000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01054

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Homovanillic acid

> <Precursor_SMILES>
COC1=CC(CC(O)=O)=CC=C1O

> <Precursor_InChI>
InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)

> <Precursor_InChIKey>
QRMZSPFSDQBLIX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.0579

$$$$
BTM01055
  CDK     09212211122D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.5798    1.7887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782    2.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2730    4.0343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0183    1.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0131    0.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3095   -0.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9024   -1.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -0.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116    0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5694    4.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894    4.0387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1894    4.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1894    6.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4905    7.0252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894    7.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8944    8.5387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5694    6.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2708    7.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4884    4.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7875    4.7883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4881    2.5385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  6 11  1  0  0  0  0 
 12  3  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H18O8/c16-9(7-6-8-4-2-1-3-5-8)22-15-12(19)10(17)11(18)13(23-15)14(20)21/h1-5,10-13,15,17-19H,6-7H2,(H,20,21)

> <InChIKey>
UYTQAPPQYJTNSJ-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCC2=CC=CC=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H18O8

> <Major_Isotope_Mass>
326.100167536

> <ALogP>
-0.2706000000000006

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01055

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Hydrocinnamic acid

> <Precursor_SMILES>
OC(=O)CCC1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)

> <Precursor_InChIKey>
XMIIGOLPHOKFCH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0680

$$$$
BTM01056
  CDK     09212211122D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.5978    6.3196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978    4.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988    4.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    4.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2993    4.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988    4.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978    4.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    2.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978    1.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988    2.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7940    4.8196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4949    4.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4949    2.5696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1959    4.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969    4.0696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)

> <InChIKey>
YEIQSAXUPKPPBN-UHFFFAOYSA-N

> <SMILES>
O=C(CCC1=CC=CC=C1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H13NO3

> <Major_Isotope_Mass>
207.08954327599997

> <ALogP>
0.6950000000000011

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01056

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Hydrocinnamic acid

> <Precursor_SMILES>
OC(=O)CCC1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)

> <Precursor_InChIKey>
XMIIGOLPHOKFCH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0680

$$$$
BTM01057
  CDK     09212211122D

 38 42  0  0  1  0  0  0  0  0999 V2000
   -5.4631   -3.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642   -2.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8642   -3.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642   -2.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642   -1.2582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2642   -0.5082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2642    0.9918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5631    1.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0358    1.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    0.9918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7558    1.4518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0522    2.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480    3.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4560    3.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8280    4.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    4.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6458    0.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7558   -0.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358   -0.5082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0358   -1.2582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0358   -2.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642   -3.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930    2.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642    0.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8642   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642   -1.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6448    3.7064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6441    2.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9625    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2638    2.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9545   -0.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2516   -0.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643   -0.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3646   -0.0570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3539    1.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643   -2.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9633   -3.0576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3652   -3.0576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  5  4  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  6  0  0  0 
 11 13  1  1  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 11 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 19 18  1  1  0  0  0 
 10 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  6 20  1  0  0  0  0 
 20 21  1  6  0  0  0 
 21 22  1  0  0  0  0 
  4 22  1  0  0  0  0 
 10 23  1  1  0  0  0 
  5 24  1  1  0  0  0 
  5 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  2 26  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 12  1  0  0  0  0 
 33 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C27H38O11/c1-25-7-5-13(29)9-12(25)3-4-14-15-6-8-27(17(31)11-28,26(15,2)10-16(30)18(14)25)38-24-21(34)19(32)20(33)22(37-24)23(35)36/h9,14-16,18-22,24,28,30,32-34H,3-8,10-11H2,1-2H3,(H,35,36)/t14-,15-,16-,18+,19?,20?,21?,22?,24?,25-,26-,27-/m0/s1

> <InChIKey>
WXCXDXOBUHGXGO-PERRNBCPSA-N

> <SMILES>
O=C1C=C2[C@]([C@H]3[C@@H](O)C[C@@]4([C@@](OC5OC(C(C(C5O)O)O)C(O)=O)(C(=O)CO)CC[C@H]4[C@@H]3CC2)C)(C)CC1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C27H38O11

> <Major_Isotope_Mass>
538.2414120359999

> <ALogP>
-2.7663000000000015

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01057

> <Reaction>
17-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0163

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Hydrocortisone

> <Precursor_SMILES>
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO

> <Precursor_InChI>
InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1

> <Precursor_InChIKey>
JYGXADMDTFJGBT-VWUMJDOOSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
362.2093

$$$$
BTM01058
  CDK     09212211122D

 24 25  0  0  1  0  0  0  0  0999 V2000
   -5.6351    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8830    2.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6309    1.5995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3830    2.9022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6309    1.6043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6351    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1352    4.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3875    5.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1125    5.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1398    6.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398    6.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3875    5.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8670    4.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170    2.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8670    1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570    1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035    0.2941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1170    2.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6170    2.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570    4.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1078    5.5137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168    0.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8666   -1.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832    0.2965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  6 12  1  0  0  0  0 
 13  9  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H16O10/c15-7(12(19)20)5-2-1-3-6(4-5)23-14-10(18)8(16)9(17)11(24-14)13(21)22/h1-4,7-11,14-18H,(H,19,20)(H,21,22)/t7-,8?,9?,10?,11?,14?/m1/s1

> <InChIKey>
REKURZZFPGVNLF-FFFVOOHMSA-N

> <SMILES>
O=C(O)[C@H](O)C1=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=CC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H16O10

> <Major_Isotope_Mass>
344.07434671199997

> <ALogP>
-1.1252000000000006

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01058

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Hydroxy(3-hydroxyphenyl)acetic acid

> <Precursor_SMILES>
OC(C(O)=O)C1=CC(O)=CC=C1

> <Precursor_InChI>
InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/t7-/m1/s1

> <Precursor_InChIKey>
OLSDAJRAVOVKLG-SSDOTTSWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
168.0422

$$$$
BTM01059
  CDK     09212211122D

 24 25  0  0  1  0  0  0  0  0999 V2000
    0.3126    2.3612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3074    3.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6039    4.6157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942    4.6067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9994    6.1067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2907    3.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5924    4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8892    3.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1922    4.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8793    2.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775    1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2857    2.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9055    3.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9160    2.3520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2155    1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5058    2.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8028    1.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5140    3.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8155    4.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958    4.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967    6.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2152    0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5141   -0.6490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9161   -0.6486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  6 12  1  0  0  0  0 
 13  3  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H16O10/c15-6-3-1-2-5(4-6)7(16)13(22)24-14-10(19)8(17)9(18)11(23-14)12(20)21/h1-4,7-11,14-19H,(H,20,21)/t7-,8?,9?,10?,11?,14?/m1/s1

> <InChIKey>
AZRUMCPERMTQCG-FFFVOOHMSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)[C@H](O)C2=CC(O)=CC=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H16O10

> <Major_Isotope_Mass>
344.07434671199997

> <ALogP>
-1.1252000000000006

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01059

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Hydroxy(3-hydroxyphenyl)acetic acid

> <Precursor_SMILES>
OC(C(O)=O)C1=CC(O)=CC=C1

> <Precursor_InChI>
InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/t7-/m1/s1

> <Precursor_InChIKey>
OLSDAJRAVOVKLG-SSDOTTSWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
168.0422

$$$$
BTM01058
  CDK     09212211122D

 24 25  0  0  1  0  0  0  0  0999 V2000
   -5.6351    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8830    2.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6309    1.5995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3830    2.9022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6309    1.6043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6351    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1352    4.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3875    5.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1125    5.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1398    6.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398    6.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3875    5.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8670    4.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170    2.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8670    1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570    1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035    0.2941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1170    2.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6170    2.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570    4.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1078    5.5137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168    0.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8666   -1.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832    0.2965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  6 12  1  0  0  0  0 
 13  9  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H16O10/c15-7(12(19)20)5-2-1-3-6(4-5)23-14-10(18)8(16)9(17)11(24-14)13(21)22/h1-4,7-11,14-18H,(H,19,20)(H,21,22)/t7-,8?,9?,10?,11?,14?/m1/s1

> <InChIKey>
REKURZZFPGVNLF-FFFVOOHMSA-N

> <SMILES>
O=C(O)[C@H](O)C1=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=CC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H16O10

> <Major_Isotope_Mass>
344.07434671199997

> <ALogP>
-1.1252000000000006

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01058

> <Reaction>
3-OH-Glucuronidation of a phenolic compound

> <Reaction_ID>
BTMR1231

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Hydroxy(3-hydroxyphenyl)acetic acid

> <Precursor_SMILES>
OC(C(O)=O)C1=CC(O)=CC=C1

> <Precursor_InChI>
InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/t7-/m1/s1

> <Precursor_InChIKey>
OLSDAJRAVOVKLG-SSDOTTSWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
168.0422

$$$$
BTM01060
  CDK     09212211122D

 16 16  0  0  1  0  0  0  0  0999 V2000
   -4.0375    2.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0378    0.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3369   -0.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7389   -0.0836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7391   -1.5836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4397    0.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1407   -0.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589    0.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592   -0.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543    2.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1447    2.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4392    2.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0572   -0.0765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569    0.6713    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7192    1.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7908    1.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  6 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  9  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H8O7S/c9-7(8(10)11)5-2-1-3-6(4-5)15-16(12,13)14/h1-4,7,9H,(H,10,11)(H,12,13,14)/t7-/m1/s1

> <InChIKey>
KYSLBPXMPMHLQB-SSDOTTSWSA-N

> <SMILES>
O=C(O)[C@H](O)C1=CC(OS(O)(=O)=O)=CC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H8O7S

> <Major_Isotope_Mass>
247.999073596

> <ALogP>
0.28419999999999984

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01060

> <Reaction>
3-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0196

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Hydroxy(3-hydroxyphenyl)acetic acid

> <Precursor_SMILES>
OC(C(O)=O)C1=CC(O)=CC=C1

> <Precursor_InChI>
InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/t7-/m1/s1

> <Precursor_InChIKey>
OLSDAJRAVOVKLG-SSDOTTSWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
168.0422

$$$$
BTM01061
  CDK     09212211122D

 16 16  0  0  1  0  0  0  0  0999 V2000
    2.9199   -4.3188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201   -2.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6212   -2.0685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6214   -0.5685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3220   -2.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9770   -2.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2765   -2.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5768   -2.0714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720   -4.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9730   -5.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3216   -4.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1163   -2.8196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8174   -2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8176   -0.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5182   -2.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2193   -2.0690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H11NO5/c12-7-3-1-2-6(4-7)9(15)10(16)11-5-8(13)14/h1-4,9,12,15H,5H2,(H,11,16)(H,13,14)/t9-/m1/s1

> <InChIKey>
WRMAENSQVVGRGG-SECBINFHSA-N

> <SMILES>
O=C([C@H](O)C1=CC(O)=CC=C1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H11NO5

> <Major_Isotope_Mass>
225.06372245199998

> <ALogP>
-0.1596000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01061

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Hydroxy(3-hydroxyphenyl)acetic acid

> <Precursor_SMILES>
OC(C(O)=O)C1=CC(O)=CC=C1

> <Precursor_InChI>
InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/t7-/m1/s1

> <Precursor_InChIKey>
OLSDAJRAVOVKLG-SSDOTTSWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
168.0422

$$$$
BTM01062
  CDK     09212211122D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -3.9081   -0.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    1.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    1.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    1.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999   -0.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    1.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    3.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    4.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    4.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    5.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    3.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    4.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11  4  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H14O8/c1-3(10)2-16-9-6(13)4(11)5(12)7(17-9)8(14)15/h4-7,9,11-13H,2H2,1H3,(H,14,15)

> <InChIKey>
JGSHTIZHIYZUIF-UHFFFAOYSA-N

> <SMILES>
O=C(COC1OC(C(O)=O)C(C(C1O)O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H14O8

> <Major_Isotope_Mass>
250.068867408

> <ALogP>
-2.5607

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01062

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Hydroxyacetone

> <Precursor_SMILES>
CC(=O)CO

> <Precursor_InChI>
InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3

> <Precursor_InChIKey>
XLSMFKSTNGKWQX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
74.03677

$$$$
BTM01063
  CDK     09212211122D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  2  0  0  0  0 
  7  4  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C3H6O5S/c1-3(4)2-8-9(5,6)7/h2H2,1H3,(H,5,6,7)

> <InChIKey>
LYNWUKJQXZMANT-UHFFFAOYSA-N

> <SMILES>
O=C(COS(O)(=O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C3H6O5S

> <Major_Isotope_Mass>
153.993594292

> <ALogP>
-0.9648000000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01063

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Hydroxyacetone

> <Precursor_SMILES>
CC(=O)CO

> <Precursor_InChI>
InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3

> <Precursor_InChIKey>
XLSMFKSTNGKWQX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
74.03677

$$$$
BTM01064
  CDK     09212211122D

 26 28  0  0  1  0  0  0  0  0999 V2000
    5.0504   -3.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6671   -2.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1389   -2.1835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2906   -0.6892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5895    0.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5895    1.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8895    2.3110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1895    1.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1895    0.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8895   -0.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9290   -0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9227   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4312   -1.0304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2512   -3.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029    3.4012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7904    2.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700    0.8169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3147    0.5078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8237    0.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976    1.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1897    1.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0742    2.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9500    4.1554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5755    3.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9596    4.4522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  3 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 13  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H20N2O8/c1-18-8(7-3-2-4-17-6-7)5-9(14(18)22)25-16-12(21)10(19)11(20)13(26-16)15(23)24/h2-4,6,8-13,16,19-21H,5H2,1H3,(H,23,24)/t8-,9?,10?,11?,12?,13?,16?/m0/s1

> <InChIKey>
WALNNKZUGHYSCT-QRBOFXOLSA-N

> <SMILES>
O=C1N([C@H](C2=CN=CC=C2)CC1OC3OC(C(O)=O)C(C(C3O)O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H20N2O8

> <Major_Isotope_Mass>
368.1219656

> <ALogP>
-2.6094000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01064

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Hydroxycotinine

> <Precursor_SMILES>
CN1[C@@H](CC(O)C1=O)C1=CN=CC=C1

> <Precursor_InChI>
InChI=1S/C10H12N2O2/c1-12-8(5-9(13)10(12)14)7-3-2-4-11-6-7/h2-4,6,8-9,13H,5H2,1H3/t8-,9?/m0/s1

> <Precursor_InChIKey>
XOKCJXZZNAUIQN-IENPIDJESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
192.0898

$$$$
BTM01065
  CDK     09212211122D

 26 28  0  0  1  0  0  0  0  0999 V2000
   -4.4786    1.6747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1094    1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8049   -0.4090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101   -0.5564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5561   -1.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439   -1.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6939   -3.1531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439   -4.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5561   -4.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2961   -3.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7026    0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8178    1.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6626    3.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8080   -1.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1939   -3.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9445   -1.8535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4453   -1.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1955   -3.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6955   -3.1517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4449   -4.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1951   -5.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1945   -5.7513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1949   -0.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6949   -0.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4445    0.7453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  3 14  1  0  0  0  0 
  7 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
M  CHG  1   7   1
M  END
> <InChI>
InChI=1S/C16H20N2O8/c1-17-8(5-9(19)14(17)23)7-3-2-4-18(6-7)15-12(22)10(20)11(21)13(26-15)16(24)25/h2-4,6,8-13,15,19-22H,5H2,1H3/p+1/t8-,9?,10?,11?,12?,13?,15?/m0/s1

> <InChIKey>
RQZAUCJAFHEEEZ-LXFUSKFDSA-O

> <SMILES>
O=C1N([C@H](C2=C[N+](=CC=C2)C3OC(C(O)C(O)C3O)C(O)=O)CC1O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H21N2O8

> <Major_Isotope_Mass>
369.129790632

> <ALogP>
-4.7522

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01065

> <Reaction>
N-Glucuronidation of 3-substituted pyridine

> <Reaction_ID>
BTMR0173

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Hydroxycotinine

> <Precursor_SMILES>
CN1[C@@H](CC(O)C1=O)C1=CN=CC=C1

> <Precursor_InChI>
InChI=1S/C10H12N2O2/c1-12-8(5-9(13)10(12)14)7-3-2-4-11-6-7/h2-4,6,8-9,13H,5H2,1H3/t8-,9?/m0/s1

> <Precursor_InChIKey>
XOKCJXZZNAUIQN-IENPIDJESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
192.0898

$$$$
BTM01066
  CDK     09212211122D

 18 19  0  0  1  0  0  0  0  0999 V2000
    2.3247   -1.7100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9414   -0.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131   -0.0424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5649    1.4520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8638    2.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8638    3.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1638    4.4522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4638    3.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4638    2.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1638    1.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2032    2.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969    0.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055    1.1107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5255   -1.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700    0.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1785   -0.1011    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5947   -1.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1684   -0.7612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  3 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  2  0  0  0  0 
 16 13  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H12N2O5S/c1-12-8(7-3-2-4-11-6-7)5-9(10(12)13)17-18(14,15)16/h2-4,6,8-9H,5H2,1H3,(H,14,15,16)/t8-,9?/m0/s1

> <InChIKey>
JYFKHGLWCBJVBL-IENPIDJESA-N

> <SMILES>
O=C1N([C@H](C2=CN=CC=C2)CC1OS(O)(=O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H12N2O5S

> <Major_Isotope_Mass>
272.046692484

> <ALogP>
-1.013499999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01066

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Hydroxycotinine

> <Precursor_SMILES>
CN1[C@@H](CC(O)C1=O)C1=CN=CC=C1

> <Precursor_InChI>
InChI=1S/C10H12N2O2/c1-12-8(5-9(13)10(12)14)7-3-2-4-11-6-7/h2-4,6,8-9,13H,5H2,1H3/t8-,9?/m0/s1

> <Precursor_InChIKey>
XOKCJXZZNAUIQN-IENPIDJESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
192.0898

$$$$
BTM01067
  CDK     09212211122D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -2.1628    2.9591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5500    1.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0600    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500    0.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300   -1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500   -2.3600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800   -1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800   -0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1950    0.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5643   -0.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7793    0.7468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300    0.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6549    3.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2799    4.4966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7722    4.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6498    3.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1409    3.6151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0468    2.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9344    0.8629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5325    1.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252    0.5373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3800    6.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8715    6.1868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4963    7.2396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  5 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2 13  1  0  0  0  0 
 14  1  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H19NO8/c18-4-3-7-6-17-10-2-1-8(5-9(7)10)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h1-2,5-6,11-14,16-21H,3-4H2,(H,22,23)

> <InChIKey>
NFLHLWRXDOXSCF-UHFFFAOYSA-N

> <SMILES>
O(C1=CC2=C(NC=C2CCO)C=C1)C3OC(C(O)C(O)C3O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H19NO8

> <Major_Isotope_Mass>
353.111066568

> <ALogP>
-0.16759999999999964

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01067

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Hydroxytryptophol

> <Precursor_SMILES>
OCCC1=CNC2=C1C=C(O)C=C2

> <Precursor_InChI>
InChI=1S/C10H11NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,5-6,11-13H,3-4H2

> <Precursor_InChIKey>
KQROHCSYOGBQGJ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
177.0789

$$$$
BTM01068
  CDK     09212211122D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -2.1628    2.9591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5500    1.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0600    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500    0.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300   -1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500   -2.3600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800   -1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800   -0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1950    0.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5643   -0.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7793    0.7468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300    0.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3636    1.0140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1486    0.1344    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3077   -1.1077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2258   -0.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  5 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H11NO5S/c12-8-1-2-10-9(5-8)7(6-11-10)3-4-16-17(13,14)15/h1-2,5-6,11-12H,3-4H2,(H,13,14,15)

> <InChIKey>
DIRPLZGQGMHGGC-UHFFFAOYSA-N

> <SMILES>
OC1=CC2=C(NC=C2CCOS(O)(=O)=O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H11NO5S

> <Major_Isotope_Mass>
257.035793452

> <ALogP>
1.5857999999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01068

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Hydroxytryptophol

> <Precursor_SMILES>
OCCC1=CNC2=C1C=C(O)C=C2

> <Precursor_InChI>
InChI=1S/C10H11NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,5-6,11-13H,3-4H2

> <Precursor_InChIKey>
KQROHCSYOGBQGJ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
177.0789

$$$$
BTM01069
  CDK     09212211122D

 41 45  0  0  1  0  0  0  0  0999 V2000
    8.5181    4.7562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5158    5.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9810    7.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482    5.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5829    4.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153    3.8260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6500    2.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2200    1.9400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2200    0.4400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9200   -0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9200   -1.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2189   -2.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -2.5600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3800   -4.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -1.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9800   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -1.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5789   -2.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3800    0.4400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3800    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500   -0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    3.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130    4.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1767   -4.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1709   -2.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4866   -1.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7905   -2.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4734   -0.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7679    0.4799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1806    0.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8836   -0.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8781   -1.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1754    1.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4719    2.7173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8738    2.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  0  0  0  0 
  7  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10  9  1  6  0  0  0 
 11 10  1  0  0  0  0 
 11 12  1  6  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  6  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10 22  1  0  0  0  0 
 22 23  1  1  0  0  0 
 23 24  1  0  0  0  0 
  8 24  1  0  0  0  0 
 21 25  1  1  0  0  0 
  9 26  1  1  0  0  0 
 26 27  1  0  0  0  0 
  7 27  1  1  0  0  0 
  8 28  1  1  0  0  0 
  6 29  1  6  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 31 38  1  0  0  0  0 
 38 18  1  0  0  0  0 
 36 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C30H48O11/c1-13(4-7-19(31)32)15-5-6-16-20-17(9-11-29(15,16)2)30(3)10-8-14(12-18(30)21(33)22(20)34)40-28-25(37)23(35)24(36)26(41-28)27(38)39/h13-18,20-26,28,33-37H,4-12H2,1-3H3,(H,31,32)(H,38,39)/t13-,14-,15-,16+,17+,18+,20+,21-,22+,23?,24?,25?,26?,28?,29-,30-/m1/s1

> <InChIKey>
BIMJFWFBGBJIGF-LWUSSNIZSA-N

> <SMILES>
O=C(O)CC[C@H]([C@@H]1[C@@]2([C@H]([C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](OC5OC(C(C(C5O)O)O)C(O)=O)CC[C@@]4([C@H]3CC2)C)CC1)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C30H48O11

> <Major_Isotope_Mass>
584.319662356

> <ALogP>
-2.304299999999998

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01069

> <Reaction>
3-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0157

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Hyocholic acid

> <Precursor_SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O

> <Precursor_InChI>
InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21-,22+,23-,24-/m1/s1

> <Precursor_InChIKey>
DKPMWHFRUGMUKF-KWXDGCAGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
408.2875

$$$$
BTM01070
  CDK     09212211122D

 41 45  0  0  1  0  0  0  0  0999 V2000
    8.5181    4.7562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5158    5.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9810    7.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482    5.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5829    4.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153    3.8260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6500    2.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2200    1.9400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2200    0.4400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9200   -0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9200   -1.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2189   -2.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -2.5600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3800   -4.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -1.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9800   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -1.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5789   -2.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3800    0.4400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3800    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500   -0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    3.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130    4.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3718   -7.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9242   -6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468   -7.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2569   -8.5554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442   -6.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478   -7.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390   -4.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2364   -4.0554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9190   -4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8353   -4.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1371   -4.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299   -2.5463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  0  0  0  0 
  7  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10  9  1  6  0  0  0 
 11 10  1  0  0  0  0 
 11 12  1  6  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  6  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10 22  1  0  0  0  0 
 22 23  1  1  0  0  0 
 23 24  1  0  0  0  0 
  8 24  1  0  0  0  0 
 21 25  1  1  0  0  0 
  9 26  1  1  0  0  0 
 26 27  1  0  0  0  0 
  7 27  1  1  0  0  0 
  8 28  1  1  0  0  0 
  6 29  1  6  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 31 38  1  0  0  0  0 
 38 14  1  0  0  0  0 
 36 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C30H48O11/c1-13(4-7-19(32)33)15-5-6-16-20-17(9-11-29(15,16)2)30(3)10-8-14(31)12-18(30)25(21(20)34)40-28-24(37)22(35)23(36)26(41-28)27(38)39/h13-18,20-26,28,31,34-37H,4-12H2,1-3H3,(H,32,33)(H,38,39)/t13-,14-,15-,16+,17+,18+,20+,21+,22?,23?,24?,25-,26?,28?,29-,30-/m1/s1

> <InChIKey>
XVNRNIWARCALGY-HXAPRZAWSA-N

> <SMILES>
O=C(O)CC[C@H]([C@@H]1[C@@]2([C@H]([C@@H]3[C@H](O)[C@H](OC4OC(C(C(C4O)O)O)C(O)=O)[C@@H]5C[C@H](O)CC[C@@]5([C@H]3CC2)C)CC1)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C30H48O11

> <Major_Isotope_Mass>
584.319662356

> <ALogP>
-2.304299999999998

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01070

> <Reaction>
6-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0159

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Hyocholic acid

> <Precursor_SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O

> <Precursor_InChI>
InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21-,22+,23-,24-/m1/s1

> <Precursor_InChIKey>
DKPMWHFRUGMUKF-KWXDGCAGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
408.2875

$$$$
BTM01071
  CDK     09212211122D

 41 45  0  0  1  0  0  0  0  0999 V2000
    8.5181    4.7562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5158    5.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9810    7.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482    5.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5829    4.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153    3.8260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6500    2.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2200    1.9400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2200    0.4400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9200   -0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9200   -1.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2189   -2.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -2.5600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3800   -4.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -1.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9800   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -1.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5789   -2.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3800    0.4400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3800    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500   -0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    3.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130    4.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8085   -4.0653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -6.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7928   -7.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1882   -7.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1787   -8.5741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005   -6.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9064   -4.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187   -4.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4014   -7.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4070   -8.5695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6976   -6.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  0  0  0  0 
  7  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10  9  1  6  0  0  0 
 11 10  1  0  0  0  0 
 11 12  1  6  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  6  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10 22  1  0  0  0  0 
 22 23  1  1  0  0  0 
 23 24  1  0  0  0  0 
  8 24  1  0  0  0  0 
 21 25  1  1  0  0  0 
  9 26  1  1  0  0  0 
 26 27  1  0  0  0  0 
  7 27  1  1  0  0  0 
  8 28  1  1  0  0  0 
  6 29  1  6  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 31 38  1  0  0  0  0 
 38 12  1  0  0  0  0 
 36 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C30H48O11/c1-13(4-7-19(32)33)15-5-6-16-20-17(9-11-29(15,16)2)30(3)10-8-14(31)12-18(30)21(34)25(20)40-28-24(37)22(35)23(36)26(41-28)27(38)39/h13-18,20-26,28,31,34-37H,4-12H2,1-3H3,(H,32,33)(H,38,39)/t13-,14-,15-,16+,17+,18+,20+,21-,22?,23?,24?,25+,26?,28?,29-,30-/m1/s1

> <InChIKey>
HNAUWLKCRVEJIP-XGIDNHSXSA-N

> <SMILES>
O=C(O)CC[C@H]([C@@H]1[C@@]2([C@H]([C@@H]3[C@H](OC4OC(C(C(C4O)O)O)C(O)=O)[C@H](O)[C@@H]5C[C@H](O)CC[C@@]5([C@H]3CC2)C)CC1)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C30H48O11

> <Major_Isotope_Mass>
584.319662356

> <ALogP>
-2.304299999999998

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01071

> <Reaction>
7-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0161

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Hyocholic acid

> <Precursor_SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O

> <Precursor_InChI>
InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21-,22+,23-,24-/m1/s1

> <Precursor_InChIKey>
DKPMWHFRUGMUKF-KWXDGCAGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
408.2875

$$$$
BTM01072
  CDK     09212211122D

 41 45  0  0  1  0  0  0  0  0999 V2000
    8.5181    4.7562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5158    5.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9810    7.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482    5.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5829    4.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153    3.8260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6500    2.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2200    1.9400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2200    0.4400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9200   -0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9200   -1.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2189   -2.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -2.5600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3800   -4.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -1.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9800   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -1.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5789   -2.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3800    0.4400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3800    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500   -0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    3.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130    4.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9179   10.1431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157    9.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4074    9.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8823   10.7539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4037    8.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8731    8.5029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9366    6.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4670    6.4823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4486    7.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9349    5.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4036    5.9722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4645    4.2431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  0  0  0  0 
  7  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10  9  1  6  0  0  0 
 11 10  1  0  0  0  0 
 11 12  1  6  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  6  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10 22  1  0  0  0  0 
 22 23  1  1  0  0  0 
 23 24  1  0  0  0  0 
  8 24  1  0  0  0  0 
 21 25  1  1  0  0  0 
  9 26  1  1  0  0  0 
 26 27  1  0  0  0  0 
  7 27  1  1  0  0  0 
  8 28  1  1  0  0  0 
  6 29  1  6  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 31 38  1  0  0  0  0 
 38  3  1  0  0  0  0 
 36 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C30H48O11/c1-13(4-7-19(32)40-28-25(37)23(35)24(36)26(41-28)27(38)39)15-5-6-16-20-17(9-11-29(15,16)2)30(3)10-8-14(31)12-18(30)21(33)22(20)34/h13-18,20-26,28,31,33-37H,4-12H2,1-3H3,(H,38,39)/t13-,14-,15-,16+,17+,18+,20+,21-,22+,23?,24?,25?,26?,28?,29-,30-/m1/s1

> <InChIKey>
XPBXRQXFXJGCIA-LWUSSNIZSA-N

> <SMILES>
O=C(OC1OC(C(C(C1O)O)O)C(O)=O)CC[C@H]([C@@H]2[C@@]3([C@H]([C@@H]4[C@H](O)[C@H](O)[C@@H]5C[C@H](O)CC[C@@]5([C@H]4CC3)C)CC2)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C30H48O11

> <Major_Isotope_Mass>
584.319662356

> <ALogP>
-2.4617999999999984

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01072

> <Reaction>
Bile acid C24 acyl glucuronidation

> <Reaction_ID>
BTMR1275

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Hyocholic acid

> <Precursor_SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O

> <Precursor_InChI>
InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21-,22+,23-,24-/m1/s1

> <Precursor_InChIKey>
DKPMWHFRUGMUKF-KWXDGCAGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
408.2875

$$$$
BTM01073
  CDK     09212211122D

 33 36  0  0  1  0  0  0  0  0999 V2000
    8.5181    4.7562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5158    5.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9810    7.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482    5.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5829    4.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153    3.8260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6500    2.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2200    1.9400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2200    0.4400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9200   -0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9200   -1.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2189   -2.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -2.5600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3800   -4.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -1.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9800   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -1.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5789   -2.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3800    0.4400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3800    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500   -0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    3.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130    4.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1770   -2.5606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8781   -1.8104    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9141   -0.6612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8424   -0.6615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  0  0  0  0 
  7  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10  9  1  6  0  0  0 
 11 10  1  0  0  0  0 
 11 12  1  6  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  6  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10 22  1  0  0  0  0 
 22 23  1  1  0  0  0 
 23 24  1  0  0  0  0 
  8 24  1  0  0  0  0 
 21 25  1  1  0  0  0 
  9 26  1  1  0  0  0 
 26 27  1  0  0  0  0 
  7 27  1  1  0  0  0 
  8 28  1  1  0  0  0 
  6 29  1  6  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  2  0  0  0  0 
 31 18  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H40O8S/c1-13(4-7-19(25)26)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(32-33(29,30)31)12-18(24)21(27)22(20)28/h13-18,20-22,27-28H,4-12H2,1-3H3,(H,25,26)(H,29,30,31)/t13-,14-,15-,16+,17+,18+,20+,21-,22+,23-,24-/m1/s1

> <InChIKey>
PXNQUKWRDCEWAN-KWXDGCAGSA-N

> <SMILES>
O=C(O)CC[C@H]([C@@H]1[C@@]2([C@H]([C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](OS(O)(=O)=O)CC[C@@]4([C@H]3CC2)C)CC1)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H40O8S

> <Major_Isotope_Mass>
488.24438924000003

> <ALogP>
-0.7084000000000019

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01073

> <Reaction>
3-OH-Sulfation of sterol

> <Reaction_ID>
BTMR0503

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Hyocholic acid

> <Precursor_SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O

> <Precursor_InChI>
InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21-,22+,23-,24-/m1/s1

> <Precursor_InChIKey>
DKPMWHFRUGMUKF-KWXDGCAGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
408.2875

$$$$
BTM01074
  CDK     09212211122D

 33 36  0  0  1  0  0  0  0  0999 V2000
    8.5181    4.7562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5158    5.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9810    7.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482    5.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5829    4.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153    3.8260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6500    2.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2200    1.9400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2200    0.4400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9200   -0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9200   -1.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2189   -2.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -2.5600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3800   -4.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -1.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9800   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -1.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5789   -2.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3800    0.4400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3800    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500   -0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    3.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130    4.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5176   -4.8104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187   -4.0602    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7415   -3.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054   -5.4697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  0  0  0  0 
  7  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10  9  1  6  0  0  0 
 11 10  1  0  0  0  0 
 11 12  1  6  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  6  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10 22  1  0  0  0  0 
 22 23  1  1  0  0  0 
 23 24  1  0  0  0  0 
  8 24  1  0  0  0  0 
 21 25  1  1  0  0  0 
  9 26  1  1  0  0  0 
 26 27  1  0  0  0  0 
  7 27  1  1  0  0  0 
  8 28  1  1  0  0  0 
  6 29  1  6  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  2  0  0  0  0 
 31 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H40O8S/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)32-33(29,30)31/h13-18,20-22,25,28H,4-12H2,1-3H3,(H,26,27)(H,29,30,31)/t13-,14-,15-,16+,17+,18+,20+,21-,22+,23-,24-/m1/s1

> <InChIKey>
URTZEGBTMAIZEU-KWXDGCAGSA-N

> <SMILES>
O=C(O)CC[C@H]([C@@H]1[C@@]2([C@H]([C@@H]3[C@H](OS(O)(=O)=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@@]4([C@H]3CC2)C)CC1)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H40O8S

> <Major_Isotope_Mass>
488.24438924

> <ALogP>
-0.7084000000000019

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01074

> <Reaction>
7-OH-Sulfation of sterol

> <Reaction_ID>
BTMR0504

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Hyocholic acid

> <Precursor_SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O

> <Precursor_InChI>
InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21-,22+,23-,24-/m1/s1

> <Precursor_InChIKey>
DKPMWHFRUGMUKF-KWXDGCAGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
408.2875

$$$$
BTM01075
  CDK     09212211122D

 33 36  0  0  1  0  0  0  0  0999 V2000
    8.5181    4.7562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5158    5.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482    5.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5829    4.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153    3.8260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6500    2.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2200    1.9400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2200    0.4400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9200   -0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9200   -1.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2189   -2.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -2.5600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3800   -4.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -1.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9800   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -1.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5789   -2.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3800    0.4400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3800    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500   -0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    3.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130    4.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3815    9.3443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9139    9.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9116   10.1502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4486    7.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9810    7.2982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5  4  1  0  0  0  0 
  6  5  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9  8  1  6  0  0  0 
 10  9  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
  9 21  1  0  0  0  0 
 21 22  1  1  0  0  0 
 22 23  1  0  0  0  0 
  7 23  1  0  0  0  0 
 20 24  1  1  0  0  0 
  8 25  1  1  0  0  0 
 25 26  1  0  0  0  0 
  6 26  1  1  0  0  0 
  7 27  1  1  0  0  0 
  5 28  1  6  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H43NO6/c1-14(4-7-20(29)27-13-21(30)31)16-5-6-17-22-18(9-11-25(16,17)2)26(3)10-8-15(28)12-19(26)23(32)24(22)33/h14-19,22-24,28,32-33H,4-13H2,1-3H3,(H,27,29)(H,30,31)/t14-,15-,16-,17+,18+,19+,22+,23-,24+,25-,26-/m1/s1

> <InChIKey>
ZQYUKJFJPJDMMR-ZDWCHQGWSA-N

> <SMILES>
O=C(CC[C@H]([C@@H]1[C@@]2([C@H]([C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@@]4([C@H]3CC2)C)CC1)C)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H43NO6

> <Major_Isotope_Mass>
465.30903809600005

> <ALogP>
-1.496199999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01075

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Hyocholic acid

> <Precursor_SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O

> <Precursor_InChI>
InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21-,22+,23-,24-/m1/s1

> <Precursor_InChIKey>
DKPMWHFRUGMUKF-KWXDGCAGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
408.2875

$$$$
BTM01076
  CDK     09212211122D

 40 44  0  0  1  0  0  0  0  0999 V2000
    8.5952    4.6821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5916    5.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0551    7.2234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1243    5.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6608    4.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1936    3.7466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7300    2.3200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3000    1.8500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3000    0.3500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0000   -0.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3000    0.3500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6000   -0.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6000   -1.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9000   -2.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -1.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4989   -2.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9000    0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000   -2.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0000   -1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000   -4.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000    1.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    2.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300   -0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6100    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4540    3.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1899    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0967   -4.1412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0909   -2.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4066   -1.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7105   -2.6151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3934   -0.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6879    0.3899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1006    0.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8036   -0.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7981   -1.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0954    1.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3919    2.6273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7938    2.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  0  0  0  0 
  7  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 18  1  0  0  0  0 
 13 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 10 20  1  6  0  0  0 
 19 21  1  6  0  0  0 
 12 22  1  1  0  0  0 
 11 23  1  1  0  0  0 
 23 24  1  0  0  0  0 
  8 24  1  0  0  0  0 
  9 25  1  1  0  0  0 
 25 26  1  0  0  0  0 
  7 26  1  1  0  0  0 
  8 27  1  1  0  0  0 
  6 28  1  6  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 30 37  1  0  0  0  0 
 37 16  1  0  0  0  0 
 35 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 38 40  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C30H48O10/c1-14(4-7-22(32)33)17-5-6-18-16-13-21(31)20-12-15(8-10-30(20,3)19(16)9-11-29(17,18)2)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-21,23-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/t14-,15-,16+,17-,18+,19+,20+,21+,23?,24?,25?,26?,28?,29-,30-/m1/s1

> <InChIKey>
YZWLAOJIDABTSJ-UZHOCVLWSA-N

> <SMILES>
O=C(O)CC[C@H]([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@@H](C[C@H](OC5OC(C(C(C5O)O)O)C(O)=O)CC4)[C@H](C3)O)C)CC2)CC1)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C30H48O10

> <Major_Isotope_Mass>
568.324747736

> <ALogP>
-1.537999999999997

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01076

> <Reaction>
3-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0157

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Hyodeoxycholic acid

> <Precursor_SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O

> <Precursor_InChI>
InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1

> <Precursor_InChIKey>
DGABKXLVXPYZII-SIBKNCMHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
392.2926

$$$$
BTM01077
  CDK     09212211122D

 40 44  0  0  1  0  0  0  0  0999 V2000
    8.5952    4.6821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5916    5.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0551    7.2234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1243    5.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6608    4.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1936    3.7466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7300    2.3200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3000    1.8500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3000    0.3500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0000   -0.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3000    0.3500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6000   -0.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6000   -1.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9000   -2.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -1.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4989   -2.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9000    0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000   -2.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0000   -1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000   -4.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000    1.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    2.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300   -0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6100    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4540    3.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1899    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2918   -7.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0042   -6.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3268   -7.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3369   -8.6454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242   -6.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278   -7.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6190   -4.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164   -4.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990   -4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9153   -4.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2171   -4.8816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9099   -2.6363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  0  0  0  0 
  7  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 18  1  0  0  0  0 
 13 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 10 20  1  6  0  0  0 
 19 21  1  6  0  0  0 
 12 22  1  1  0  0  0 
 11 23  1  1  0  0  0 
 23 24  1  0  0  0  0 
  8 24  1  0  0  0  0 
  9 25  1  1  0  0  0 
 25 26  1  0  0  0  0 
  7 26  1  1  0  0  0 
  8 27  1  1  0  0  0 
  6 28  1  6  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 30 37  1  0  0  0  0 
 37 21  1  0  0  0  0 
 35 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 38 40  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C30H48O10/c1-14(4-7-22(32)33)17-5-6-18-16-13-21(39-28-25(36)23(34)24(35)26(40-28)27(37)38)20-12-15(31)8-10-30(20,3)19(16)9-11-29(17,18)2/h14-21,23-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/t14-,15-,16+,17-,18+,19+,20+,21+,23?,24?,25?,26?,28?,29-,30-/m1/s1

> <InChIKey>
MAXKTGFGXCXJFY-UZHOCVLWSA-N

> <SMILES>
O=C(O)CC[C@H]([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@@H](C[C@H](O)CC4)[C@H](C3)OC5OC(C(C(C5O)O)O)C(O)=O)C)CC2)CC1)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C30H48O10

> <Major_Isotope_Mass>
568.3247477360001

> <ALogP>
-1.537999999999997

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01077

> <Reaction>
6-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0159

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Hyodeoxycholic acid

> <Precursor_SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O

> <Precursor_InChI>
InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1

> <Precursor_InChIKey>
DGABKXLVXPYZII-SIBKNCMHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
392.2926

$$$$
BTM01078
  CDK     09212211122D

 40 44  0  0  1  0  0  0  0  0999 V2000
    8.5952    4.6821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5916    5.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0551    7.2234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1243    5.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6608    4.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1936    3.7466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7300    2.3200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3000    1.8500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3000    0.3500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0000   -0.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3000    0.3500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6000   -0.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6000   -1.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9000   -2.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -1.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4989   -2.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9000    0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000   -2.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0000   -1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000   -4.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000    1.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    2.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300   -0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6100    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4540    3.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1899    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9886   10.0695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9877    8.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4790    9.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9522   10.6838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4766    8.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9458    8.4352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0113    6.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5421    6.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5224    7.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0109    5.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4793    5.9051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5422    4.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  0  0  0  0 
  7  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 18  1  0  0  0  0 
 13 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 10 20  1  6  0  0  0 
 19 21  1  6  0  0  0 
 12 22  1  1  0  0  0 
 11 23  1  1  0  0  0 
 23 24  1  0  0  0  0 
  8 24  1  0  0  0  0 
  9 25  1  1  0  0  0 
 25 26  1  0  0  0  0 
  7 26  1  1  0  0  0 
  8 27  1  1  0  0  0 
  6 28  1  6  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 30 37  1  0  0  0  0 
 37  3  1  0  0  0  0 
 35 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 38 40  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C30H48O10/c1-14(4-7-22(33)39-28-25(36)23(34)24(35)26(40-28)27(37)38)17-5-6-18-16-13-21(32)20-12-15(31)8-10-30(20,3)19(16)9-11-29(17,18)2/h14-21,23-26,28,31-32,34-36H,4-13H2,1-3H3,(H,37,38)/t14-,15-,16+,17-,18+,19+,20+,21+,23?,24?,25?,26?,28?,29-,30-/m1/s1

> <InChIKey>
GSKDKHGYQRRKMF-UZHOCVLWSA-N

> <SMILES>
O=C(OC1OC(C(C(C1O)O)O)C(O)=O)CC[C@H]([C@@H]2[C@@]3([C@H]([C@H]4[C@@H]([C@@]5([C@@H](C[C@H](O)CC5)[C@H](C4)O)C)CC3)CC2)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C30H48O10

> <Major_Isotope_Mass>
568.324747736

> <ALogP>
-1.6954999999999967

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01078

> <Reaction>
Bile acid C24 acyl glucuronidation

> <Reaction_ID>
BTMR1275

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Hyodeoxycholic acid

> <Precursor_SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O

> <Precursor_InChI>
InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1

> <Precursor_InChIKey>
DGABKXLVXPYZII-SIBKNCMHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
392.2926

$$$$
BTM01079
  CDK     09212211122D

 32 35  0  0  1  0  0  0  0  0999 V2000
    8.5952    4.6821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5916    5.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0551    7.2234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1243    5.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6608    4.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1936    3.7466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7300    2.3200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3000    1.8500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3000    0.3500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0000   -0.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3000    0.3500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6000   -0.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6000   -1.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9000   -2.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -1.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4989   -2.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9000    0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000   -2.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0000   -1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000   -4.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000    1.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    2.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300   -0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6100    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4540    3.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1899    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0970   -2.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7981   -1.9004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8341   -0.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7624   -0.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  0  0  0  0 
  7  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 18  1  0  0  0  0 
 13 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 10 20  1  6  0  0  0 
 19 21  1  6  0  0  0 
 12 22  1  1  0  0  0 
 11 23  1  1  0  0  0 
 23 24  1  0  0  0  0 
  8 24  1  0  0  0  0 
  9 25  1  1  0  0  0 
 25 26  1  0  0  0  0 
  7 26  1  1  0  0  0 
  8 27  1  1  0  0  0 
  6 28  1  6  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  2  0  0  0  0 
 30 16  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H40O7S/c1-14(4-7-22(26)27)17-5-6-18-16-13-21(25)20-12-15(31-32(28,29)30)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1

> <InChIKey>
SWTLPKRBSOTBFN-SIBKNCMHSA-N

> <SMILES>
O=C(O)CC[C@H]([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@@H](C[C@H](OS(O)(=O)=O)CC4)[C@H](C3)O)C)CC2)CC1)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H40O7S

> <Major_Isotope_Mass>
472.24947462

> <ALogP>
0.05789999999999207

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01079

> <Reaction>
3-OH-Sulfation of sterol

> <Reaction_ID>
BTMR0503

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Hyodeoxycholic acid

> <Precursor_SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O

> <Precursor_InChI>
InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1

> <Precursor_InChIKey>
DGABKXLVXPYZII-SIBKNCMHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
392.2926

$$$$
BTM01080
  CDK     09212211122D

 32 35  0  0  1  0  0  0  0  0999 V2000
    8.5952    4.6821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5916    5.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1243    5.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6608    4.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1936    3.7466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7300    2.3200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3000    1.8500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3000    0.3500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0000   -0.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3000    0.3500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6000   -0.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6000   -1.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9000   -2.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -1.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4989   -2.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9000    0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000   -2.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0000   -1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000   -4.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000    1.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    2.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300   -0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6100    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4540    3.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1899    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4531    9.2736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9859    8.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9822   10.0765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5224    7.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0551    7.2234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5  4  1  0  0  0  0 
  6  5  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 17  1  0  0  0  0 
 12 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 19  1  6  0  0  0 
 18 20  1  6  0  0  0 
 11 21  1  1  0  0  0 
 10 22  1  1  0  0  0 
 22 23  1  0  0  0  0 
  7 23  1  0  0  0  0 
  8 24  1  1  0  0  0 
 24 25  1  0  0  0  0 
  6 25  1  1  0  0  0 
  7 26  1  1  0  0  0 
  5 27  1  6  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H43NO5/c1-15(4-7-23(30)27-14-24(31)32)18-5-6-19-17-13-22(29)21-12-16(28)8-10-26(21,3)20(17)9-11-25(18,19)2/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17+,18-,19+,20+,21+,22+,25-,26-/m1/s1

> <InChIKey>
SPOIYSFQOFYOFZ-BRDORRHWSA-N

> <SMILES>
O=C(CC[C@H]([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@@H](C[C@H](O)CC4)[C@H](C3)O)C)CC2)CC1)C)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H43NO5

> <Major_Isotope_Mass>
449.314123476

> <ALogP>
-0.7299000000000022

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01080

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Hyodeoxycholic acid

> <Precursor_SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O

> <Precursor_InChI>
InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1

> <Precursor_InChIKey>
DGABKXLVXPYZII-SIBKNCMHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
392.2926

$$$$
BTM01081
  CDK     09212211122D

 25 25  0  0  1  0  0  0  0  0999 V2000
   -1.2997   -2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.4755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9081    0.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0084   -0.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    1.7789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6168    2.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    2.5334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0239    4.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829    1.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    0.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4906    4.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1914    4.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1912    2.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925    4.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261    7.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925    7.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975    8.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1936    7.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 11  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H18O13/c13-1-2(3(14)4(15)7(18)10(20)21)24-12-8(19)5(16)6(17)9(25-12)11(22)23/h1-9,12,14-19H,(H,20,21)(H,22,23)/t2-,3+,4-,5?,6?,7+,8?,9?,12?/m1/s1

> <InChIKey>
XFGSYTAKDZLZPP-UXCMESLRSA-N

> <SMILES>
O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)C=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H18O13

> <Major_Isotope_Mass>
370.074740636

> <ALogP>
-4.3331

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01081

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Iduronic acid

> <Precursor_SMILES>
O[C@H](C=O)[C@H](O)[C@@H](O)[C@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5+/m1/s1

> <Precursor_InChIKey>
IAJILQKETJEXLJ-LECHCGJUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
194.0426

$$$$
BTM01082
  CDK     09212211122D

 25 25  0  0  1  0  0  0  0  0999 V2000
    6.4906    5.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    6.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    7.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    5.5289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5909    6.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    4.0290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1993    3.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996    4.0200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0032    3.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945    5.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    6.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  9  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H18O13/c13-1-2(14)8(5(17)6(18)10(20)21)24-12-7(19)3(15)4(16)9(25-12)11(22)23/h1-9,12,14-19H,(H,20,21)(H,22,23)/t2-,3?,4?,5+,6+,7?,8+,9?,12?/m1/s1

> <InChIKey>
WXYDMIBFFSRSPZ-RPVDENLHSA-N

> <SMILES>
O=C(O)[C@@H](O)[C@H](O)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@H](O)C=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H18O13

> <Major_Isotope_Mass>
370.074740636

> <ALogP>
-4.3331

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01082

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Iduronic acid

> <Precursor_SMILES>
O[C@H](C=O)[C@H](O)[C@@H](O)[C@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5+/m1/s1

> <Precursor_InChIKey>
IAJILQKETJEXLJ-LECHCGJUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
194.0426

$$$$
BTM01083
  CDK     09212211122D

 25 25  0  0  1  0  0  0  0  0999 V2000
    3.8965   -2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897   -0.4755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8861    0.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    0.2700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2829    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -0.4845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0032   -1.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3152    1.7610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    0.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974    2.5240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4982    1.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4980    0.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2807    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993    4.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043    6.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    4.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  7  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H18O13/c13-1-2(14)3(15)8(7(19)10(20)21)24-12-6(18)4(16)5(17)9(25-12)11(22)23/h1-9,12,14-19H,(H,20,21)(H,22,23)/t2-,3+,4?,5?,6?,7+,8-,9?,12?/m1/s1

> <InChIKey>
SYBQLSSECRIKMJ-KABXQTRKSA-N

> <SMILES>
O=C(O)[C@@H](O)[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@@H](O)[C@H](O)C=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H18O13

> <Major_Isotope_Mass>
370.074740636

> <ALogP>
-4.3331

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01083

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Iduronic acid

> <Precursor_SMILES>
O[C@H](C=O)[C@H](O)[C@@H](O)[C@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5+/m1/s1

> <Precursor_InChIKey>
IAJILQKETJEXLJ-LECHCGJUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
194.0426

$$$$
BTM01084
  CDK     09212211122D

 25 25  0  0  1  0  0  0  0  0999 V2000
    0.9603    4.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584    4.2092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671    1.9547    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9707    1.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    1.2092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5739   -0.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    1.9637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8600    3.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    1.2182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1720   -0.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4633    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7649    1.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396    6.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407    5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415    6.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414    3.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309    1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222   -0.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395    1.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410    1.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    4.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H18O13/c13-1-2(14)3(15)5(17)8(10(20)21)24-12-7(19)4(16)6(18)9(25-12)11(22)23/h1-9,12,14-19H,(H,20,21)(H,22,23)/t2-,3+,4?,5-,6?,7?,8+,9?,12?/m1/s1

> <InChIKey>
UZEUFAWWTUTOPK-DWPAQUSHSA-N

> <SMILES>
O=C(O)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@H](O)[C@@H](O)[C@H](O)C=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H18O13

> <Major_Isotope_Mass>
370.074740636

> <ALogP>
-4.3331

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01084

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Iduronic acid

> <Precursor_SMILES>
O[C@H](C=O)[C@H](O)[C@@H](O)[C@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5+/m1/s1

> <Precursor_InChIKey>
IAJILQKETJEXLJ-LECHCGJUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
194.0426

$$$$
BTM01085
  CDK     09212211122D

 25 25  0  0  1  0  0  0  0  0999 V2000
    0.9701    3.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9649    4.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2613    5.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3367    5.7237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3419    7.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332    4.9692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6280    3.4692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348    5.7147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9400    7.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2312    4.9602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2261    3.4603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5329    5.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8293    4.9513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629    4.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5734    3.4690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8729    2.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1633    3.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4603    2.7096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1715    4.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4730    5.7147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8533    5.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542    7.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8727    1.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1716    0.4680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5735    0.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 14  3  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H18O13/c13-1-2(14)3(15)4(16)7(19)11(23)25-12-8(20)5(17)6(18)9(24-12)10(21)22/h1-9,12,14-20H,(H,21,22)/t2-,3+,4-,5?,6?,7+,8?,9?,12?/m1/s1

> <InChIKey>
UCRDKDBVYTUGKG-UXCMESLRSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H18O13

> <Major_Isotope_Mass>
370.074740636

> <ALogP>
-4.490599999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01085

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Iduronic acid

> <Precursor_SMILES>
O[C@H](C=O)[C@H](O)[C@@H](O)[C@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5+/m1/s1

> <Precursor_InChIKey>
IAJILQKETJEXLJ-LECHCGJUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
194.0426

$$$$
BTM01086
  CDK     09212211122D

 17 16  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H10O10S/c7-1-2(16-17(13,14)15)3(8)4(9)5(10)6(11)12/h1-5,8-10H,(H,11,12)(H,13,14,15)/t2-,3+,4-,5+/m1/s1

> <InChIKey>
PURMPUDWXOWORS-LECHCGJUSA-N

> <SMILES>
O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](OS(O)(=O)=O)C=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H10O10S

> <Major_Isotope_Mass>
273.99946752

> <ALogP>
-2.7372

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01086

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Iduronic acid

> <Precursor_SMILES>
O[C@H](C=O)[C@H](O)[C@@H](O)[C@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5+/m1/s1

> <Precursor_InChIKey>
IAJILQKETJEXLJ-LECHCGJUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
194.0426

$$$$
BTM01087
  CDK     09212211122D

 17 16  0  0  1  0  0  0  0  0999 V2000
    9.0933    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4952   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    2.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850    0.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209   -1.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15  9  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H10O10S/c7-1-2(8)5(16-17(13,14)15)3(9)4(10)6(11)12/h1-5,8-10H,(H,11,12)(H,13,14,15)/t2-,3+,4+,5+/m1/s1

> <InChIKey>
DLJXFFATZRGSBR-STGXQOJASA-N

> <SMILES>
O=C(O)[C@@H](O)[C@H](O)[C@@H](OS(O)(=O)=O)[C@H](O)C=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H10O10S

> <Major_Isotope_Mass>
273.99946752

> <ALogP>
-2.7372

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01087

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Iduronic acid

> <Precursor_SMILES>
O[C@H](C=O)[C@H](O)[C@@H](O)[C@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5+/m1/s1

> <Precursor_InChIKey>
IAJILQKETJEXLJ-LECHCGJUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
194.0426

$$$$
BTM01088
  CDK     09212211122D

 17 16  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -1.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209   -3.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H10O10S/c7-1-2(8)3(9)5(4(10)6(11)12)16-17(13,14)15/h1-5,8-10H,(H,11,12)(H,13,14,15)/t2-,3+,4+,5-/m1/s1

> <InChIKey>
JKWFRAWMKZTUSX-MGCNEYSASA-N

> <SMILES>
O=C(O)[C@@H](O)[C@H](OS(O)(=O)=O)[C@@H](O)[C@H](O)C=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H10O10S

> <Major_Isotope_Mass>
273.99946752

> <ALogP>
-2.7372

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01088

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Iduronic acid

> <Precursor_SMILES>
O[C@H](C=O)[C@H](O)[C@@H](O)[C@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5+/m1/s1

> <Precursor_InChIKey>
IAJILQKETJEXLJ-LECHCGJUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
194.0426

$$$$
BTM01089
  CDK     09212211122D

 17 16  0  0  1  0  0  0  0  0999 V2000
    5.1962   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15  5  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H10O10S/c7-1-2(8)3(9)4(10)5(6(11)12)16-17(13,14)15/h1-5,8-10H,(H,11,12)(H,13,14,15)/t2-,3+,4-,5+/m1/s1

> <InChIKey>
OXFPUTVGMDTUNO-LECHCGJUSA-N

> <SMILES>
O=C(O)[C@@H](OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@H](O)C=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H10O10S

> <Major_Isotope_Mass>
273.99946752

> <ALogP>
-2.7372

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01089

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Iduronic acid

> <Precursor_SMILES>
O[C@H](C=O)[C@H](O)[C@@H](O)[C@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5+/m1/s1

> <Precursor_InChIKey>
IAJILQKETJEXLJ-LECHCGJUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
194.0426

$$$$
BTM01090
  CDK     09212211122D

 17 16  0  0  1  0  0  0  0  0999 V2000
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H13NO8/c10-2-3(11)5(14)6(15)7(16)8(17)9-1-4(12)13/h2-3,5-7,11,14-16H,1H2,(H,9,17)(H,12,13)/t3-,5+,6-,7+/m1/s1

> <InChIKey>
MUQQAJSQVAWACL-CEGFXJEYSA-N

> <SMILES>
O=C([C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H13NO8

> <Major_Isotope_Mass>
251.064116376

> <ALogP>
-3.5250000000000004

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01090

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Iduronic acid

> <Precursor_SMILES>
O[C@H](C=O)[C@H](O)[C@@H](O)[C@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5+/m1/s1

> <Precursor_InChIKey>
IAJILQKETJEXLJ-LECHCGJUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
194.0426

$$$$
BTM01091
  CDK     09212211122D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.9962    3.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858    4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920    5.6520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693    5.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7630    4.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7330    2.9252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1430    2.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0530    3.6152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2030    4.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3914    5.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6028    5.9873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9892    5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1827    3.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5697    3.3639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9924    3.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1921    1.5260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5849    3.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052    2.6818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1797    6.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5652    5.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9847    7.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  5  9  2  0  0  0  0 
 10  3  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H14N2O8/c14-5(1-4-2-12-3-13-4)20-11-8(17)6(15)7(16)9(21-11)10(18)19/h2-3,6-9,11,15-17H,1H2,(H,12,13)(H,18,19)

> <InChIKey>
VTPWUCMYZIDTDC-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CC=2NC=NC2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H14N2O8

> <Major_Isotope_Mass>
302.075015408

> <ALogP>
-2.1544000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01091

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Imidazole-4-acetic acid

> <Precursor_SMILES>
OC(=O)CC1=CN=CN1

> <Precursor_InChI>
InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)

> <Precursor_InChIKey>
PRJKNHOMHKJCEJ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
126.0429

$$$$
BTM01092
  CDK     09212211122D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.9755    1.6798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652    3.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5486    3.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7424    2.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7124    1.3493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1224    0.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0324    2.0393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1824    3.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9893    3.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6058    4.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4162    5.8924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4120    3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0286    4.0760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  4  8  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H9N3O3/c11-6(9-3-7(12)13)1-5-2-8-4-10-5/h2,4H,1,3H2,(H,8,10)(H,9,11)(H,12,13)

> <InChIKey>
XNSZYUDLRUVSMB-UHFFFAOYSA-N

> <SMILES>
O=C(CC=1NC=NC1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H9N3O3

> <Major_Isotope_Mass>
183.064391148

> <ALogP>
-1.1888

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01092

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Imidazole-4-acetic acid

> <Precursor_SMILES>
OC(=O)CC1=CN=CN1

> <Precursor_InChI>
InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)

> <Precursor_InChIKey>
PRJKNHOMHKJCEJ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
126.0429

$$$$
BTM01093
  CDK     09212211122D

 24 26  0  0  0  0  0  0  0  0999 V2000
    4.8500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1136   -0.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6145   -0.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3639    1.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8639    1.2598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6226    2.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3814    3.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0994    2.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3547    3.8889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3598   -1.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8597   -1.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6051   -2.6168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
  6 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  4 12  2  0  0  0  0 
  3 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H15NO8/c17-9-10(18)12(13(20)21)23-15(11(9)19)24-14(22)8-5-6-3-1-2-4-7(6)16-8/h1-5,9-12,15-19H,(H,20,21)

> <InChIKey>
PLSNAZNHAMYXLP-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=2NC=3C=CC=CC3C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H15NO8

> <Major_Isotope_Mass>
337.07976643999996

> <ALogP>
0.22639999999999988

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01093

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Indole-2-carboxylic acid

> <Precursor_SMILES>
OC(=O)C1=CC2=CC=CC=C2N1

> <Precursor_InChI>
InChI=1S/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12)

> <Precursor_InChIKey>
HCUARRIEZVDMPT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
161.0476

$$$$
BTM01094
  CDK     09212211122D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.8500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  5 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
  3 11  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H10N2O3/c14-10(15)6-12-11(16)9-5-7-3-1-2-4-8(7)13-9/h1-5,13H,6H2,(H,12,16)(H,14,15)

> <InChIKey>
BJKDAKXYJCJZBP-UHFFFAOYSA-N

> <SMILES>
O=C(C=1NC=2C=CC=CC2C1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H10N2O3

> <Major_Isotope_Mass>
218.06914217999997

> <ALogP>
1.1920000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01094

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Indole-2-carboxylic acid

> <Precursor_SMILES>
OC(=O)C1=CC2=CC=CC=C2N1

> <Precursor_InChI>
InChI=1S/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12)

> <Precursor_InChIKey>
HCUARRIEZVDMPT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
161.0476

$$$$
BTM01095
  CDK     09212211122D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.4365    1.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4366    2.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9050    4.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9684    2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0800    0.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   -1.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200    1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -1.4800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3733    4.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3892    3.2756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8594    3.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3296    4.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7997    5.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3358    6.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8138    7.5441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    5.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    6.9398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8553    2.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3247    2.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3818    1.0321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  6 11  1  0  0  0  0 
  7 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  5 13  2  0  0  0  0 
 14  3  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H17NO8/c18-10(5-7-6-17-9-4-2-1-3-8(7)9)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h1-4,6,11-14,16-17,19-21H,5H2,(H,22,23)

> <InChIKey>
BPTLUNCVRGWZSW-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CC=2C3=C(C=CC=C3)NC2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H17NO8

> <Major_Isotope_Mass>
351.095416504

> <ALogP>
-0.1668999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01095

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Indole-3-acetic acid

> <Precursor_SMILES>
OC(=O)CC1=CNC2=C1C=CC=C2

> <Precursor_InChI>
InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)

> <Precursor_InChIKey>
SEOVTRFCIGRIMH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
175.0633

$$$$
BTM01096
  CDK     09212211122D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.4365    1.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4366    2.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9684    2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0800    0.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   -1.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200    1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -1.4800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3099    6.1357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8416    5.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    6.9469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3733    4.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9050    4.0969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
  6 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  4 12  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H12N2O3/c15-11(14-7-12(16)17)5-8-6-13-10-4-2-1-3-9(8)10/h1-4,6,13H,5,7H2,(H,14,15)(H,16,17)

> <InChIKey>
YDXXLJMIHMIOIF-UHFFFAOYSA-N

> <SMILES>
O=C(CC=1C2=C(C=CC=C2)NC1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H12N2O3

> <Major_Isotope_Mass>
232.08479224399997

> <ALogP>
0.7987

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01096

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Indole-3-acetic acid

> <Precursor_SMILES>
OC(=O)CC1=CNC2=C1C=CC=C2

> <Precursor_InChI>
InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)

> <Precursor_InChIKey>
SEOVTRFCIGRIMH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
175.0633

$$$$
BTM01097
  CDK     09212211122D

 27 29  0  0  1  0  0  0  0  0999 V2000
    3.9682    0.1288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4365    1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9048    1.8606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4366    2.6719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9050    4.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9684    2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0800    0.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   -1.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200    1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -1.4800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3247    2.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8553    2.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3818    1.0321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8594    3.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3892    3.2756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3733    4.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    5.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    6.9398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3358    6.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8138    7.5441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3296    4.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7997    5.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  8 13  1  0  0  0  0 
  9 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7 15  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21  5  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H19NO9/c19-11-12(20)14(16(24)25)27-17(13(11)21)26-10(15(22)23)5-7-6-18-9-4-2-1-3-8(7)9/h1-4,6,10-14,17-21H,5H2,(H,22,23)(H,24,25)/t10-,11?,12?,13?,14?,17?/m0/s1

> <InChIKey>
YRXHAKMLYAQJMN-REEPKIJRSA-N

> <SMILES>
O=C(O)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)CC=2C3=C(C=CC=C3)NC2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H19NO9

> <Major_Isotope_Mass>
381.105981188

> <ALogP>
-0.5991999999999994

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01097

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Indole-3-lactic acid

> <Precursor_SMILES>
OC(CC1=CNC2=CC=CC=C12)C(O)=O

> <Precursor_InChI>
InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/t10-/m0/s1

> <Precursor_InChIKey>
XGILAAMKEQUXLS-JTQLQIEISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
205.0738

$$$$
BTM01098
  CDK     09212211122D

 27 29  0  0  1  0  0  0  0  0999 V2000
    2.9051    5.2150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9050    4.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3733    4.4038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4366    2.6719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4365    1.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9684    2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0800    0.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   -1.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200    1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -1.4800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8416    5.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3266    6.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8006    7.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8112    8.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2884   10.1047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    8.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422    9.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    6.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3827    6.6419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2700    7.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7435    9.2934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2659    6.7484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  8 13  1  0  0  0  0 
  9 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7 15  2  0  0  0  0 
 16  3  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H19NO9/c19-10(5-7-6-18-9-4-2-1-3-8(7)9)16(25)27-17-13(22)11(20)12(21)14(26-17)15(23)24/h1-4,6,10-14,17-22H,5H2,(H,23,24)/t10-,11?,12?,13?,14?,17?/m0/s1

> <InChIKey>
MGQWWXABKCINQZ-REEPKIJRSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)[C@@H](O)CC=2C3=C(C=CC=C3)NC2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H19NO9

> <Major_Isotope_Mass>
381.105981188

> <ALogP>
-0.7566999999999996

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01098

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Indole-3-lactic acid

> <Precursor_SMILES>
OC(CC1=CNC2=CC=CC=C12)C(O)=O

> <Precursor_InChI>
InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/t10-/m0/s1

> <Precursor_InChIKey>
XGILAAMKEQUXLS-JTQLQIEISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
205.0738

$$$$
BTM01099
  CDK     09212211122D

 19 20  0  0  1  0  0  0  0  0999 V2000
    3.9682    0.1288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4365    1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9048    1.8606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4366    2.6719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9050    4.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9684    2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0800    0.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   -1.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200    1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -1.4800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8416    5.8288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3733    4.4038    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4205    2.9045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8580    4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  8 13  1  0  0  0  0 
  9 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7 15  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  2  0  0  0  0 
 17  5  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H11NO6S/c13-11(14)10(18-19(15,16)17)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12H,5H2,(H,13,14)(H,15,16,17)/t10-/m0/s1

> <InChIKey>
XSDSFTAPCFXKFD-JTQLQIEISA-N

> <SMILES>
O=C(O)[C@@H](OS(O)(=O)=O)CC=1C2=C(C=CC=C2)NC1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H11NO6S

> <Major_Isotope_Mass>
285.030708072

> <ALogP>
0.9967000000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01099

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Indole-3-lactic acid

> <Precursor_SMILES>
OC(CC1=CNC2=CC=CC=C12)C(O)=O

> <Precursor_InChI>
InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/t10-/m0/s1

> <Precursor_InChIKey>
XGILAAMKEQUXLS-JTQLQIEISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
205.0738

$$$$
BTM01100
  CDK     09212211122D

 19 20  0  0  1  0  0  0  0  0999 V2000
    2.9051    5.2150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9050    4.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4366    2.6719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4365    1.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9684    2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0800    0.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   -1.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200    1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -1.4800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7783    7.5607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3099    6.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3098    5.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8416    5.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3733    4.4038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  7 12  1  0  0  0  0 
  8 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  6 14  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H14N2O4/c16-11(13(19)15-7-12(17)18)5-8-6-14-10-4-2-1-3-9(8)10/h1-4,6,11,14,16H,5,7H2,(H,15,19)(H,17,18)/t11-/m0/s1

> <InChIKey>
JFQIEWVCKRMVGI-NSHDSACASA-N

> <SMILES>
O=C([C@@H](O)CC=1C2=C(C=CC=C2)NC1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H14N2O4

> <Major_Isotope_Mass>
262.095356928

> <ALogP>
0.20889999999999953

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01100

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Indole-3-lactic acid

> <Precursor_SMILES>
OC(CC1=CNC2=CC=CC=C12)C(O)=O

> <Precursor_InChI>
InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/t10-/m0/s1

> <Precursor_InChIKey>
XGILAAMKEQUXLS-JTQLQIEISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
205.0738

$$$$
BTM01101
  CDK     09212211122D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.4365    1.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4366    2.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9050    4.0969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9684    2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0800    0.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   -1.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200    1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -1.4800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8424    2.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8423    3.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3734    3.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9055    1.8607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3733    4.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421    5.8295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3111    6.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3112    5.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7794    5.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7790    7.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2472    7.8698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7787    8.6802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  6 11  1  0  0  0  0 
  7 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  5 13  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18  3  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 20 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H18N2O7/c19-10(5-7-6-17-9-4-2-1-3-8(7)9)18-15-13(22)11(20)12(21)14(25-15)16(23)24/h1-4,6,11-15,17,20-22H,5H2,(H,18,19)(H,23,24)

> <InChIKey>
KPDPQOFBJRWYSH-UHFFFAOYSA-N

> <SMILES>
O=C(NC1C(C(O)C(C(O1)C(O)=O)O)O)CC=2C3=C(C=CC=C3)NC2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H18N2O7

> <Major_Isotope_Mass>
350.111400916

> <ALogP>
-0.7105999999999995

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01101

> <Reaction>
N-Glucuronidation of amide

> <Reaction_ID>
BTMR0172

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Indoleacetamide

> <Precursor_SMILES>
NC(=O)CC1=CNC2=CC=CC=C12

> <Precursor_InChI>
InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)

> <Precursor_InChIKey>
ZOAMBXDOGPRZLP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
174.0793

$$$$
BTM01102
  CDK     09212211122D

 31 34  0  0  1  0  0  0  0  0999 V2000
   -1.0100    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3065   -3.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -5.0560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7254   -6.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -7.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073   -4.5946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6057   -3.0946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8180   -2.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213   -5.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2410   -0.6305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8733   -1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6560   -0.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7227   -2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3543   -3.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1913   -4.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4002   -5.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504   -7.2280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7885   -5.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0084   -5.9815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9317   -3.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2978   -2.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  6 10  1  0  0  0  0 
 11 10  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  1  0  0  0 
 14 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 17  1  0  0  0  0 
 17 18  1  6  0  0  0 
 16 19  1  6  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 19  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H20N4O11/c21-1-4-10(30-16-8(24)6(22)7(23)11(31-16)15(27)28)9(25)14(29-4)20-3-19-5-12(20)17-2-18-13(5)26/h2-4,6-11,14,16,21-25H,1H2,(H,27,28)(H,17,18,26)/t4-,6?,7?,8?,9-,10-,11?,14-,16?/m1/s1

> <InChIKey>
YKCJYPMFWDFXGV-OBZILHKKSA-N

> <SMILES>
O=C1N=CNC2=C1N=CN2[C@@H]3O[C@H](CO)[C@H]([C@H]3O)OC4OC(C(O)=O)C(C(C4O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H20N4O11

> <Major_Isotope_Mass>
444.11285746

> <ALogP>
-3.6175999999999995

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01102

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Inosine

> <Precursor_SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1NC=NC2=O

> <Precursor_InChI>
InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1

> <Precursor_InChIKey>
UGQMRVRMYYASKQ-KQYNXXCUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
268.0807

$$$$
BTM01103
  CDK     09212211122D

 31 34  0  0  1  0  0  0  0  0999 V2000
   -1.0100    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3065   -3.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -5.0560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7254   -6.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -7.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073   -4.5946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6057   -3.0946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8180   -2.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213   -5.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2476   -7.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -6.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6632   -7.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7250   -4.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3553   -4.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1892   -2.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3964   -1.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2434   -0.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7859   -2.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0040   -1.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9321   -4.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2996   -4.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  6 10  1  0  0  0  0 
 11 10  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  1  0  0  0 
 14 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 17  1  0  0  0  0 
 17 18  1  6  0  0  0 
 16 19  1  6  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 18  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H20N4O11/c21-1-4-6(22)10(30-16-9(25)7(23)8(24)11(31-16)15(27)28)14(29-4)20-3-19-5-12(20)17-2-18-13(5)26/h2-4,6-11,14,16,21-25H,1H2,(H,27,28)(H,17,18,26)/t4-,6-,7?,8?,9?,10-,11?,14-,16?/m1/s1

> <InChIKey>
ZRPSHQPWHFYVSX-HACPNWLVSA-N

> <SMILES>
O=C1N=CNC2=C1N=CN2[C@@H]3O[C@H](CO)[C@H]([C@H]3OC4OC(C(O)=O)C(C(C4O)O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H20N4O11

> <Major_Isotope_Mass>
444.11285746

> <ALogP>
-3.6175999999999995

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01103

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Inosine

> <Precursor_SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1NC=NC2=O

> <Precursor_InChI>
InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1

> <Precursor_InChIKey>
UGQMRVRMYYASKQ-KQYNXXCUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
268.0807

$$$$
BTM01104
  CDK     09212211122D

 31 34  0  0  1  0  0  0  0  0999 V2000
   -1.0100    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3065   -3.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -5.0560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7254   -6.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -7.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073   -4.5946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6057   -3.0946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8180   -2.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213   -5.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6196  -12.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1521  -11.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526   -9.9621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160  -10.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7840   -9.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -9.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2618  -10.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7300   -9.8266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7855  -11.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7826  -12.7012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3101  -11.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390  -13.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  6 10  1  0  0  0  0 
 11 10  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  1  0  0  0 
 14 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 17  1  0  0  0  0 
 17 18  1  6  0  0  0 
 16 19  1  6  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 15  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H20N4O11/c21-6-4(1-29-16-10(25)7(22)8(23)11(31-16)15(27)28)30-14(9(6)24)20-3-19-5-12(20)17-2-18-13(5)26/h2-4,6-11,14,16,21-25H,1H2,(H,27,28)(H,17,18,26)/t4-,6-,7?,8?,9-,10?,11?,14-,16?/m1/s1

> <InChIKey>
DFJFUHQIYJEFSE-SCWLXKASSA-N

> <SMILES>
O=C1N=CNC2=C1N=CN2[C@@H]3O[C@H](COC4OC(C(O)=O)C(C(C4O)O)O)[C@H]([C@H]3O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H20N4O11

> <Major_Isotope_Mass>
444.11285746

> <ALogP>
-3.6175999999999995

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01104

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Inosine

> <Precursor_SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1NC=NC2=O

> <Precursor_InChI>
InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1

> <Precursor_InChIKey>
UGQMRVRMYYASKQ-KQYNXXCUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
268.0807

$$$$
BTM01105
  CDK     09212211122D

 23 25  0  0  1  0  0  0  0  0999 V2000
   -1.0100    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3065   -3.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -5.0560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7254   -6.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -7.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073   -4.5946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6057   -3.0946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8180   -2.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213   -5.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723  -10.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -9.0238    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427   -8.3207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452  -10.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  6 10  1  0  0  0  0 
 11 10  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  1  0  0  0 
 14 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 17  1  0  0  0  0 
 17 18  1  6  0  0  0 
 16 19  1  6  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  2  0  0  0  0 
 21 15  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H12N4O8S/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H,18,19,20)/t4-,6-,7-,10-/m1/s1

> <InChIKey>
IGYLPKLXFDOQGM-KQYNXXCUSA-N

> <SMILES>
O=C1N=CNC2=C1N=CN2[C@@H]3O[C@H](COS(O)(=O)=O)[C@H]([C@H]3O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H12N4O8S

> <Major_Isotope_Mass>
348.037584344

> <ALogP>
-2.0216999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01105

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Inosine

> <Precursor_SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1NC=NC2=O

> <Precursor_InChI>
InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1

> <Precursor_InChIKey>
UGQMRVRMYYASKQ-KQYNXXCUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
268.0807

$$$$
BTM01106
  CDK     09212211122D

 23 25  0  0  1  0  0  0  0  0999 V2000
   -1.0100    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3065   -3.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -5.0560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7254   -6.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -7.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073   -4.5946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6057   -3.0946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8180   -2.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213   -5.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8794   -7.8484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6654   -6.9674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2233   -6.5548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0086   -8.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  6 10  1  0  0  0  0 
 11 10  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  1  0  0  0 
 14 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 17  1  0  0  0  0 
 17 18  1  6  0  0  0 
 16 19  1  6  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  2  0  0  0  0 
 21 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H12N4O8S/c15-1-4-7(22-23(18,19)20)6(16)10(21-4)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H,18,19,20)/t4-,6-,7-,10-/m1/s1

> <InChIKey>
UGOSBEUMRIKBAN-KQYNXXCUSA-N

> <SMILES>
O=C1N=CNC2=C1N=CN2[C@@H]3O[C@H](CO)[C@H]([C@H]3O)OS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H12N4O8S

> <Major_Isotope_Mass>
348.03758434400004

> <ALogP>
-2.0216999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01106

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Inosine

> <Precursor_SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1NC=NC2=O

> <Precursor_InChI>
InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1

> <Precursor_InChIKey>
UGQMRVRMYYASKQ-KQYNXXCUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
268.0807

$$$$
BTM01107
  CDK     09212211122D

 23 25  0  0  1  0  0  0  0  0999 V2000
   -1.0100    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3065   -3.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -5.0560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7254   -6.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -7.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073   -4.5946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6057   -3.0946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8180   -2.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213   -5.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4014   -1.9357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1892   -2.8192    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522   -4.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2697   -3.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  6 10  1  0  0  0  0 
 11 10  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  1  0  0  0 
 14 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 17  1  0  0  0  0 
 17 18  1  6  0  0  0 
 16 19  1  6  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  2  0  0  0  0 
 21 18  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H12N4O8S/c15-1-4-6(16)7(22-23(18,19)20)10(21-4)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H,18,19,20)/t4-,6-,7-,10-/m1/s1

> <InChIKey>
SOYVFRUZWWQDBS-KQYNXXCUSA-N

> <SMILES>
O=C1N=CNC2=C1N=CN2[C@@H]3O[C@H](CO)[C@H]([C@H]3OS(O)(=O)=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H12N4O8S

> <Major_Isotope_Mass>
348.03758434400004

> <ALogP>
-2.0216999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01107

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Inosine

> <Precursor_SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1NC=NC2=O

> <Precursor_InChI>
InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1

> <Precursor_InChIKey>
UGQMRVRMYYASKQ-KQYNXXCUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
268.0807

$$$$
BTM01108
  CDK     09212211122D

 14 13  0  0  0  0  0  0  0  0999 V2000
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  5  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H14N2O4/c1-5(2)8(14)10-3-6(11)9-4-7(12)13/h5H,3-4H2,1-2H3,(H,9,11)(H,10,14)(H,12,13)

> <InChIKey>
HZXKIWTUQWWSDX-UHFFFAOYSA-N

> <SMILES>
O=C(NCC(=O)NCC(O)=O)C(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H14N2O4

> <Major_Isotope_Mass>
202.095356928

> <ALogP>
-1.1787

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01108

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Isobutyrylglycine

> <Precursor_SMILES>
CC(C)C(=O)NCC(O)=O

> <Precursor_InChI>
InChI=1S/C6H11NO3/c1-4(2)6(10)7-3-5(8)9/h4H,3H2,1-2H3,(H,7,10)(H,8,9)

> <Precursor_InChIKey>
DCICDMMXFIELDF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
145.0738

$$$$
BTM01109
  CDK     09212211122D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -3.6089   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089    2.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9090    3.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9093    5.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2083    5.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6094    5.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096    7.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0105    6.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2078    2.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5071    3.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2074    1.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  2 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H13N5O7/c17-3-4(18)6(10(20)21)23-9(5(3)19)14-8-2-7(13-1-12-2)15-11(22)16-8/h1,3-6,9,17-19H,(H,20,21)(H3,12,13,14,15,16,22)

> <InChIKey>
TVJFTHVFXSIOBF-UHFFFAOYSA-N

> <SMILES>
O=C1N=C2N=CNC2=C(N1)NC3OC(C(O)C(O)C3O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H13N5O7

> <Major_Isotope_Mass>
327.081497756

> <ALogP>
-2.1582000000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01109

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Isoguanine

> <Precursor_SMILES>
NC1=C2NC=NC2=NC(=O)N1

> <Precursor_InChI>
InChI=1S/C5H5N5O/c6-3-2-4(8-1-7-2)10-5(11)9-3/h1H,(H4,6,7,8,9,10,11)

> <Precursor_InChIKey>
DRAVOWXCEBXPTN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
151.0494

$$$$
BTM01110
  CDK     09212211122D

 25 26  0  0  0  0  0  0  0  0999 V2000
    7.4548    3.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4602    1.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619    1.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1639    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621    1.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5653    1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636    1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671    1.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2587    3.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569    4.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515    5.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5554    4.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8572    3.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3345    1.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450    3.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445    4.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348    3.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2318    4.2186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9430    1.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2445    1.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248    1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6257   -0.3040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442    5.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9431    6.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3451    6.4598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  5 13  1  0  0  0  0 
 14  8  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H18O10/c1-23-7-3-2-6(5-9(16)17)4-8(7)24-15-12(20)10(18)11(19)13(25-15)14(21)22/h2-4,10-13,15,18-20H,5H2,1H3,(H,16,17)(H,21,22)

> <InChIKey>
JYOMJVNMRCLEEI-UHFFFAOYSA-N

> <SMILES>
O=C(O)CC1=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=C(OC)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H18O10

> <Major_Isotope_Mass>
358.08999677599996

> <ALogP>
-0.3620000000000012

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01110

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Isohomovanillic acid

> <Precursor_SMILES>
COC1=C(O)C=C(CC(O)=O)C=C1

> <Precursor_InChI>
InChI=1S/C9H10O4/c1-13-8-3-2-6(4-7(8)10)5-9(11)12/h2-4,10H,5H2,1H3,(H,11,12)

> <Precursor_InChIKey>
BWXLCOBSWMQCGP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.0579

$$$$
BTM01111
  CDK     09212211122D

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.6476    4.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3932    5.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931    5.9922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6387    7.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8613    7.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6068    5.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1068    5.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525    4.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8613    7.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3613    7.2628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1158    8.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1158    8.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6158    8.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6476    4.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8976    3.3758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6476    2.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1376    2.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8841    0.7747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8976    3.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3976    3.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1376    4.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8884    5.9944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8974    0.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6472   -0.5223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3974    0.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  5 13  1  0  0  0  0 
 14  3  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H18O10/c1-23-8-3-2-6(4-7(8)16)5-9(17)24-15-12(20)10(18)11(19)13(25-15)14(21)22/h2-4,10-13,15-16,18-20H,5H2,1H3,(H,21,22)

> <InChIKey>
UGAMBNJBIVFYSP-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CC2=CC(O)=C(OC)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H18O10

> <Major_Isotope_Mass>
358.089996776

> <ALogP>
-0.3620000000000012

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01111

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Isohomovanillic acid

> <Precursor_SMILES>
COC1=C(O)C=C(CC(O)=O)C=C1

> <Precursor_InChI>
InChI=1S/C9H10O4/c1-13-8-3-2-6(4-7(8)10)5-9(11)12/h2-4,10H,5H2,1H3,(H,11,12)

> <Precursor_InChIKey>
BWXLCOBSWMQCGP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.0579

$$$$
BTM01110
  CDK     09212211122D

 25 26  0  0  0  0  0  0  0  0999 V2000
    7.4548    3.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4602    1.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619    1.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1639    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621    1.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5653    1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636    1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671    1.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2587    3.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569    4.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515    5.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5554    4.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8572    3.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3345    1.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450    3.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445    4.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348    3.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2318    4.2186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9430    1.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2445    1.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248    1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6257   -0.3040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442    5.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9431    6.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3451    6.4598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  5 13  1  0  0  0  0 
 14  8  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H18O10/c1-23-7-3-2-6(5-9(16)17)4-8(7)24-15-12(20)10(18)11(19)13(25-15)14(21)22/h2-4,10-13,15,18-20H,5H2,1H3,(H,16,17)(H,21,22)

> <InChIKey>
JYOMJVNMRCLEEI-UHFFFAOYSA-N

> <SMILES>
O=C(O)CC1=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=C(OC)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H18O10

> <Major_Isotope_Mass>
358.08999677599996

> <ALogP>
-0.3620000000000012

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01110

> <Reaction>
3-OH-Glucuronidation of a phenolic compound

> <Reaction_ID>
BTMR1231

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Isohomovanillic acid

> <Precursor_SMILES>
COC1=C(O)C=C(CC(O)=O)C=C1

> <Precursor_InChI>
InChI=1S/C9H10O4/c1-13-8-3-2-6(4-7(8)10)5-9(11)12/h2-4,10H,5H2,1H3,(H,11,12)

> <Precursor_InChIKey>
BWXLCOBSWMQCGP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.0579

$$$$
BTM01112
  CDK     09212211122D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.2179    2.1130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2179    0.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5169   -0.1370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -0.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6198    0.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203   -0.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9788    0.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779   -0.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9783    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2773    2.8630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5764    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212    2.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203    2.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8760   -0.1372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5768    0.6125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125    1.7615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5408    1.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  5 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H10O7S/c1-15-7-3-2-6(5-9(10)11)4-8(7)16-17(12,13)14/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14)

> <InChIKey>
COVLBNYCVONHJL-UHFFFAOYSA-N

> <SMILES>
O=C(O)CC1=CC(OS(O)(=O)=O)=C(OC)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H10O7S

> <Major_Isotope_Mass>
262.01472365999996

> <ALogP>
1.0473999999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01112

> <Reaction>
3-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0196

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Isohomovanillic acid

> <Precursor_SMILES>
COC1=C(O)C=C(CC(O)=O)C=C1

> <Precursor_InChI>
InChI=1S/C9H10O4/c1-13-8-3-2-6(4-7(8)10)5-9(11)12/h2-4,10H,5H2,1H3,(H,11,12)

> <Precursor_InChIKey>
BWXLCOBSWMQCGP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.0579

$$$$
BTM01113
  CDK     09212211122D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.5631    1.1071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5631    2.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641    3.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350    2.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3345    3.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6335    2.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9327    3.3578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6330    1.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9321    0.3571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2311    1.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0345    1.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7593    2.6071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4602    3.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4602    4.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1612    2.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8621    3.3571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  8 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  4 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H13NO5/c1-17-9-3-2-7(4-8(9)13)5-10(14)12-6-11(15)16/h2-4,13H,5-6H2,1H3,(H,12,14)(H,15,16)

> <InChIKey>
GLTFZKMHDRSKAR-UHFFFAOYSA-N

> <SMILES>
O=C(CC1=CC(O)=C(OC)C=C1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H13NO5

> <Major_Isotope_Mass>
239.079372516

> <ALogP>
0.6036000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01113

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Isohomovanillic acid

> <Precursor_SMILES>
COC1=C(O)C=C(CC(O)=O)C=C1

> <Precursor_InChI>
InChI=1S/C9H10O4/c1-13-8-3-2-6(4-7(8)10)5-9(11)12/h2-4,10H,5H2,1H3,(H,11,12)

> <Precursor_InChIKey>
BWXLCOBSWMQCGP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.0579

$$$$
BTM01114
  CDK     09212211122D

 28 29  0  0  1  0  0  0  0  0999 V2000
    1.0635    3.7801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583    5.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547    6.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2433    6.0256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6175    5.4137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271    3.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8109    2.9440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3530    3.4803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6627    2.0127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4693    4.4824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8951    4.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0114    5.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1596    5.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6220    6.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8792    7.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4109    7.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6564    5.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6668    3.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9664    3.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2567    3.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5537    3.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2649    5.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5664    6.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467    6.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9476    7.5341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661    1.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2650    0.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6670    0.7703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 10 13  1  6  0  0  0 
  5 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  4 16  1  0  0  0  0 
 17  3  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H28N2O9/c1-3-7(2)9(18)14(23)19-6-4-5-8(19)16(26)28-17-12(22)10(20)11(21)13(27-17)15(24)25/h7-13,17,20-22H,3-6,18H2,1-2H3,(H,24,25)/t7-,8-,9-,10?,11?,12?,13?,17?/m0/s1

> <InChIKey>
WOTHSIZGZVYLED-YYFBXKHTSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)[C@H]2N(C(=O)[C@@H](N)[C@H](CC)C)CCC2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H28N2O9

> <Major_Isotope_Mass>
404.179480476

> <ALogP>
-4.4086

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01114

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Isoleucyl-Proline

> <Precursor_SMILES>
CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(O)=O

> <Precursor_InChI>
InChI=1S/C11H20N2O3/c1-3-7(2)9(12)10(14)13-6-4-5-8(13)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,15,16)/t7-,8-,9-/m0/s1

> <Precursor_InChIKey>
BBIXOODYWPFNDT-CIUDSAMLSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
228.1473

$$$$
BTM01115
  CDK     09212211122D

 20 20  0  0  1  0  0  0  0  0999 V2000
    1.7786   -1.8149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6639   -2.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9757   -4.2858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3478   -4.9024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483   -4.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512   -2.6549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9459   -4.9074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9430   -6.4074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464   -4.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5440   -4.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8445   -4.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2493   -2.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1907   -6.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223   -6.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0277   -5.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129    1.0430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -0.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6159   -1.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0745   -0.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7627   -2.3550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  1  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  9 12  1  1  0  0  0 
  4 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H23N3O4/c1-3-8(2)11(14)13(20)16-6-4-5-9(16)12(19)15-7-10(17)18/h8-9,11H,3-7,14H2,1-2H3,(H,15,19)(H,17,18)/t8-,9-,11-/m0/s1

> <InChIKey>
KCTIFOCXAIUQQK-QXEWZRGKSA-N

> <SMILES>
O=C([C@H]1N(C(=O)[C@@H](N)[C@H](CC)C)CCC1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H23N3O4

> <Major_Isotope_Mass>
285.168856216

> <ALogP>
-3.4429999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01115

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Isoleucyl-Proline

> <Precursor_SMILES>
CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(O)=O

> <Precursor_InChI>
InChI=1S/C11H20N2O3/c1-3-7(2)9(12)10(14)13-6-4-5-8(13)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,15,16)/t7-,8-,9-/m0/s1

> <Precursor_InChIKey>
BBIXOODYWPFNDT-CIUDSAMLSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
228.1473

$$$$
BTM01116
  CDK     09212211122D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.6789    0.7647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4244    2.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9244    2.0715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6789    0.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1789    0.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244    2.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1699    3.3783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4244    2.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9334   -0.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6700    3.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691    3.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4147    4.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610    5.9556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618    5.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4163    4.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1699    3.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4108    4.7034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1518    6.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6418    6.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3793    7.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4108    4.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9107    4.7395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6599    3.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4196    2.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3927    7.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1335    8.6066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8927    7.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 10 15  1  0  0  0  0 
 16  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H17N3O9/c1-6(17-18-12(22)7-2-4-16-5-3-7)14(25)27-15-10(21)8(19)9(20)11(26-15)13(23)24/h2-5,8-11,15,19-21H,1H3,(H,18,22)(H,23,24)/b17-6-

> <InChIKey>
PLALYRLANREUBX-FMQZQXMHSA-N

> <SMILES>
O=C(N/N=C(\C(=O)OC1OC(C(O)C(O)C1O)C(O)=O)/C)C2=CC=NC=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H17N3O9

> <Major_Isotope_Mass>
383.096479124

> <ALogP>
-2.2396000000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01116

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Isoniazid pyruvate

> <Precursor_SMILES>
C\C(=N\NC(=O)C1=CC=NC=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C9H9N3O3/c1-6(9(14)15)11-12-8(13)7-2-4-10-5-3-7/h2-5H,1H3,(H,12,13)(H,14,15)/b11-6-

> <Precursor_InChIKey>
ZGGPNDKKJIWQJU-WDZFZDKYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
207.0643

$$$$
BTM01117
  CDK     09212211122D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.2990    3.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    3.3200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    4.8200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    5.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    4.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    3.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    7.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0933    4.8200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942    5.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942    7.0700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4952    4.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962    5.5700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  5  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  9 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H12N4O4/c1-7(10(18)13-6-9(16)17)14-15-11(19)8-2-4-12-5-3-8/h2-5H,6H2,1H3,(H,13,18)(H,15,19)(H,16,17)/b14-7-

> <InChIKey>
MHECPRXNNIIBQI-AUWJEWJLSA-N

> <SMILES>
O=C(N/N=C(\C(=O)NCC(O)=O)/C)C1=CC=NC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H12N4O4

> <Major_Isotope_Mass>
264.085854864

> <ALogP>
-1.2739999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01117

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Isoniazid pyruvate

> <Precursor_SMILES>
C\C(=N\NC(=O)C1=CC=NC=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C9H9N3O3/c1-6(9(14)15)11-12-8(13)7-2-4-10-5-3-7/h2-5H,1H3,(H,12,13)(H,14,15)/b11-6-

> <Precursor_InChIKey>
ZGGPNDKKJIWQJU-WDZFZDKYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
207.0643

$$$$
BTM01118
  CDK     09212211122D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.2392    2.8937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2444    1.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480    0.6393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8429    1.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1446    0.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1493   -0.8428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8523   -1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5507   -0.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359    2.9029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6637    3.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9540    2.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2510    3.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9622    1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2637    0.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440    0.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6449   -0.8602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6634    5.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9623    5.9040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6357    5.9036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4  9  1  0  0  0  0 
  3 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H13NO8/c14-6-7(15)9(10(17)18)20-12(8(6)16)21-11(19)5-1-3-13-4-2-5/h1-4,6-9,12,14-16H,(H,17,18)

> <InChIKey>
FGOZNAKBJSLMGT-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C2=CC=NC=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H13NO8

> <Major_Isotope_Mass>
299.064116376

> <ALogP>
-1.5091

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01118

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Isonicotinic acid

> <Precursor_SMILES>
OC(=O)C1=CC=NC=C1

> <Precursor_InChI>
InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)

> <Precursor_InChIKey>
TWBYWOBDOCUKOW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
123.0320

$$$$
BTM01119
  CDK     09212211122D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.6493    5.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6493    3.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6498    2.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9493    3.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483    2.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478    1.4446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483    0.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6493    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8454    3.6946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5464    2.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5464    1.4446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2474    3.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9483    2.9446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  3  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-1-3-9-4-2-6/h1-4H,5H2,(H,10,13)(H,11,12)

> <InChIKey>
HKCLSDCBERVTCT-UHFFFAOYSA-N

> <SMILES>
O=C(C1=CC=NC=C1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H8N2O3

> <Major_Isotope_Mass>
180.05349211599997

> <ALogP>
-0.5435000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01119

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Isonicotinic acid

> <Precursor_SMILES>
OC(=O)C1=CC=NC=C1

> <Precursor_InChI>
InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)

> <Precursor_InChIKey>
TWBYWOBDOCUKOW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
123.0320

$$$$
BTM01120
  CDK     09212211122D

 32 34  0  0  0  0  0  0  0  0999 V2000
    7.1420    3.6706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1368    5.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8352    5.9161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5387    5.1617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2371    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9407    5.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463    3.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499    2.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6548    1.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9563    0.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522    3.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486    2.8893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6579    5.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6386    5.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4332    5.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4276    7.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7240    8.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0261    7.4341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0318    5.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7353    5.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2503    3.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2607    5.1529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5603    5.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8506    5.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1476    5.9123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8588    3.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1603    2.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5406    2.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5415    1.3898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5600    7.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8589    8.1540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2609    8.1535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  4  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  8 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  6 14  1  0  0  0  0 
  2 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 15 20  1  0  0  0  0 
 21 12  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H21N3O9/c1-30-13-8-10(9-22-23-18(27)11-4-6-21-7-5-11)2-3-12(13)31-20-16(26)14(24)15(25)17(32-20)19(28)29/h2-9,14-17,20,24-26H,1H3,(H,23,27)(H,28,29)/b22-9+

> <InChIKey>
QUXIOGZPIUJFGJ-LSFURLLWSA-N

> <SMILES>
O=C(NN=CC1=CC(OC)=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1)C3=CC=NC=C3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H21N3O9

> <Major_Isotope_Mass>
447.12777925200004

> <ALogP>
-0.18549999999999958

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01120

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Isonicotinic acid vanillylidenehydrazide

> <Precursor_SMILES>
COC1=C(O)C=CC(C=NNC(=O)C2=CC=NC=C2)=C1

> <Precursor_InChI>
InChI=1S/C14H13N3O3/c1-20-13-8-10(2-3-12(13)18)9-16-17-14(19)11-4-6-15-7-5-11/h2-9,18H,1H3,(H,17,19)

> <Precursor_InChIKey>
PSWOBQSIXLVPDV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
271.0956

$$$$
BTM01121
  CDK     09212211122D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -5.9786    4.3683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9786    5.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6795    6.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3805    5.8683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815    6.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7824    5.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5171    6.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8161    5.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1153    6.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142    5.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8156    4.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1147    3.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5161    3.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829    4.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2776    6.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5771    5.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8762    6.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8757    8.1183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5762    8.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2771    8.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7128    3.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4137    4.3683    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3779    5.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4495    5.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  4  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  8 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  6 14  1  0  0  0  0 
  2 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 15 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  2  0  0  0  0 
 22 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H13N3O6S/c1-22-13-8-10(2-3-12(13)23-24(19,20)21)9-16-17-14(18)11-4-6-15-7-5-11/h2-9H,1H3,(H,17,18)(H,19,20,21)/b16-9+

> <InChIKey>
JOAPOFVNIFPNER-CXUHLZMHSA-N

> <SMILES>
O=C(NN=CC1=CC(OC)=C(OS(O)(=O)=O)C=C1)C2=CC=NC=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H13N3O6S

> <Major_Isotope_Mass>
351.052506136

> <ALogP>
1.2239

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01121

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Isonicotinic acid vanillylidenehydrazide

> <Precursor_SMILES>
COC1=C(O)C=CC(C=NNC(=O)C2=CC=NC=C2)=C1

> <Precursor_InChI>
InChI=1S/C14H13N3O3/c1-20-13-8-10(2-3-12(13)18)9-16-17-14(19)11-4-6-15-7-5-11/h2-9,18H,1H3,(H,17,19)

> <Precursor_InChIKey>
PSWOBQSIXLVPDV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
271.0956

$$$$
BTM01122
  CDK     09212211122D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -0.0248    3.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196    1.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2826    1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885   -0.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0078   -1.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159    1.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6063   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -0.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5789    1.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717    4.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917    3.2847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917    4.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917    5.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927    6.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917    6.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966    7.7847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717    5.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0269    6.2754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906    3.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4897    4.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1903    1.7845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  3 11  1  0  0  0  0 
 12  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H22O7/c1-7(2)9-5-4-8(3)10(6-9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h4-7,11-14,16-19H,1-3H3,(H,20,21)

> <InChIKey>
TZRSIUKJGIWYEN-UHFFFAOYSA-N

> <SMILES>
O(C1=C(C=CC(=C1)C(C)C)C)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H22O7

> <Major_Isotope_Mass>
326.136553044

> <ALogP>
0.7910999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01122

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Isopropyl-o-cresol

> <Precursor_SMILES>
CC(C)C1=CC=C(C)C(O)=C1

> <Precursor_InChI>
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3

> <Precursor_InChIKey>
RECUKUPTGUEGMW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.1044

$$$$
BTM01122
  CDK     09212211122D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -0.0248    3.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196    1.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2826    1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885   -0.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0078   -1.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159    1.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6063   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -0.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5789    1.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717    4.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917    3.2847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917    4.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917    5.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927    6.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917    6.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966    7.7847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717    5.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0269    6.2754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906    3.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4897    4.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1903    1.7845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  3 11  1  0  0  0  0 
 12  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H22O7/c1-7(2)9-5-4-8(3)10(6-9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h4-7,11-14,16-19H,1-3H3,(H,20,21)

> <InChIKey>
TZRSIUKJGIWYEN-UHFFFAOYSA-N

> <SMILES>
O(C1=C(C=CC(=C1)C(C)C)C)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H22O7

> <Major_Isotope_Mass>
326.136553044

> <ALogP>
0.7910999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01122

> <Reaction>
3-OH-Glucuronidation of a phenolic compound

> <Reaction_ID>
BTMR1231

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Isopropyl-o-cresol

> <Precursor_SMILES>
CC(C)C1=CC=C(C)C(O)=C1

> <Precursor_InChI>
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3

> <Precursor_InChIKey>
RECUKUPTGUEGMW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.1044

$$$$
BTM01123
  CDK     09212211122D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.7199   -0.5233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199   -0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4691   -1.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0317   -1.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7817   -0.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809    2.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2809    2.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309    3.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191   -3.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697   -1.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4697   -1.8225    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601   -2.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300   -3.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  3 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H14O4S/c1-7(2)9-5-4-8(3)10(6-9)14-15(11,12)13/h4-7H,1-3H3,(H,11,12,13)

> <InChIKey>
STFQFVOYWIOQOT-UHFFFAOYSA-N

> <SMILES>
O(C1=C(C=CC(=C1)C(C)C)C)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H14O4S

> <Major_Isotope_Mass>
230.06127992799998

> <ALogP>
2.2004999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01123

> <Reaction>
3-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0196

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Isopropyl-o-cresol

> <Precursor_SMILES>
CC(C)C1=CC=C(C)C(O)=C1

> <Precursor_InChI>
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3

> <Precursor_InChIKey>
RECUKUPTGUEGMW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.1044

$$$$
BTM01124
  CDK     09212211122D

 45 49  0  0  1  0  0  0  0  0999 V2000
    6.4974   -3.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4978   -1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987   -3.0002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2107   -3.7640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2161   -5.2649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5178   -6.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8142   -5.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5229   -7.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9282   -6.0141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9372   -7.5141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176   -5.2726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6108   -3.7495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3088   -3.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3235   -6.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1986    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4988    1.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7986    0.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7981   -0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0978   -1.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0974   -3.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3981   -0.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3986    0.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0988    1.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6977    1.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9080    3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6421    3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    3.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    3.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799    1.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6258    0.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0198    5.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2818    6.0633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670    7.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309    8.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422    9.7959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314    7.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6356    8.2778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3177    6.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6095    5.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5584    8.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5433    9.8270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8649    7.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5  4  1  6  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
  7 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  5 14  1  0  0  0  0 
 14 15  1  1  0  0  0 
 13 16  1  6  0  0  0 
  3 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
  2 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 19 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 17 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 27 33  1  0  0  0  0 
 34 31  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  1  0  0  0  0 
 34 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 36 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 43 45  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C27H26O18/c28-8-5-10(29)12-11(6-8)42-20(21(13(12)30)43-27-19(36)15(32)17(34)23(45-27)25(39)40)7-1-3-9(4-2-7)41-26-18(35)14(31)16(33)22(44-26)24(37)38/h1-6,14-19,22-23,26-29,31-36H,(H,37,38)(H,39,40)/t14?,15-,16?,17-,18?,19+,22?,23-,26?,27+/m0/s1

> <InChIKey>
KGFIKTXJQJEYDS-CCBSGNPBSA-N

> <SMILES>
O=C1C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]2O)O)=C(OC3=C1C(O)=CC(=C3)O)C4=CC=C(OC5OC(C(O)C(O)C5O)C(O)=O)C=C4

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C27H26O18

> <Major_Isotope_Mass>
638.111913992

> <ALogP>
-0.3717

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01124

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Kaempferol 3-glucuronide

> <Precursor_SMILES>
O[C@@H]1[C@@H](O)[C@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O

> <Precursor_InChI>
InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)/t14-,15-,16+,19-,21+/m0/s1

> <Precursor_InChIKey>
FNTJVYCFNVUBOL-ZUGPOPFOSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
462.0798

$$$$
BTM01125
  CDK     09212211122D

 45 49  0  0  1  0  0  0  0  0999 V2000
    6.4974   -3.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4978   -1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987   -3.0002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2107   -3.7640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2161   -5.2649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5178   -6.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8142   -5.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5229   -7.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9282   -6.0141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9372   -7.5141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176   -5.2726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6108   -3.7495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3088   -3.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3235   -6.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1986    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4988    1.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7986    0.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7981   -0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0978   -1.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0974   -3.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3981   -0.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3986    0.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0988    1.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6977    1.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9080    3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6421    3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    3.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    3.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799    1.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6258    0.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9966    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3142    1.5018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6166    0.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6215   -0.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9250   -1.4760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3240   -1.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3339   -2.9981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0015   -0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7054   -1.4975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9131    1.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2147    0.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9079    3.0106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5  4  1  6  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
  7 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  5 14  1  0  0  0  0 
 14 15  1  1  0  0  0 
 13 16  1  6  0  0  0 
  3 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
  2 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 19 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 17 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 27 33  1  0  0  0  0 
 34 26  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  1  0  0  0  0 
 34 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 36 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 43 45  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C27H26O18/c28-8-3-1-7(2-4-8)20-21(43-27-19(36)15(32)17(34)23(45-27)25(39)40)13(30)12-10(29)5-9(6-11(12)42-20)41-26-18(35)14(31)16(33)22(44-26)24(37)38/h1-6,14-19,22-23,26-29,31-36H,(H,37,38)(H,39,40)/t14?,15-,16?,17-,18?,19+,22?,23-,26?,27+/m0/s1

> <InChIKey>
URQBUOBYVNIYBX-CCBSGNPBSA-N

> <SMILES>
O=C1C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]2O)O)=C(OC3=C1C(O)=CC(=C3)OC4OC(C(O)C(O)C4O)C(O)=O)C5=CC=C(O)C=C5

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C27H26O18

> <Major_Isotope_Mass>
638.1119139919999

> <ALogP>
-0.3717

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01125

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Kaempferol 3-glucuronide

> <Precursor_SMILES>
O[C@@H]1[C@@H](O)[C@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O

> <Precursor_InChI>
InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)/t14-,15-,16+,19-,21+/m0/s1

> <Precursor_InChIKey>
FNTJVYCFNVUBOL-ZUGPOPFOSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
462.0798

$$$$
BTM01126
  CDK     09212211122D

 45 49  0  0  1  0  0  0  0  0999 V2000
    6.4974   -3.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4978   -1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987   -3.0002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2107   -3.7640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2161   -5.2649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5178   -6.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8142   -5.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5229   -7.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9282   -6.0141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9372   -7.5141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176   -5.2726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6108   -3.7495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3088   -3.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3235   -6.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1986    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4988    1.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7986    0.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7981   -0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0978   -1.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0974   -3.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3981   -0.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3986    0.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0988    1.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6977    1.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9080    3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6421    3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    3.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    3.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799    1.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6258    0.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3962   -3.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7138   -2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0161   -3.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0208   -5.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3242   -5.9763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7232   -5.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7329   -7.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4008   -5.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1046   -5.9969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3127   -2.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6142   -3.7353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3078   -1.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5  4  1  6  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
  7 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  5 14  1  0  0  0  0 
 14 15  1  1  0  0  0 
 13 16  1  6  0  0  0 
  3 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
  2 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 19 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 17 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 27 33  1  0  0  0  0 
 34 22  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  1  0  0  0  0 
 34 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 36 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 43 45  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C27H26O18/c28-8-3-1-7(2-4-8)20-21(43-27-19(36)15(32)17(34)23(45-27)25(39)40)13(30)12-10(41-20)5-9(29)6-11(12)42-26-18(35)14(31)16(33)22(44-26)24(37)38/h1-6,14-19,22-23,26-29,31-36H,(H,37,38)(H,39,40)/t14?,15-,16?,17-,18?,19+,22?,23-,26?,27+/m0/s1

> <InChIKey>
ZRWKFWGLEKWHGG-CCBSGNPBSA-N

> <SMILES>
O=C1C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]2O)O)=C(OC3=C1C(OC4OC(C(O)C(O)C4O)C(O)=O)=CC(=C3)O)C5=CC=C(O)C=C5

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C27H26O18

> <Major_Isotope_Mass>
638.1119139919999

> <ALogP>
-0.3717

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01126

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Kaempferol 3-glucuronide

> <Precursor_SMILES>
O[C@@H]1[C@@H](O)[C@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O

> <Precursor_InChI>
InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)/t14-,15-,16+,19-,21+/m0/s1

> <Precursor_InChIKey>
FNTJVYCFNVUBOL-ZUGPOPFOSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
462.0798

$$$$
BTM01127
  CDK     09212211122D

 23 23  0  0  1  0  0  0  0  0999 V2000
   -3.8977   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.4755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9081    0.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0084   -0.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    1.7789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6168    2.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    2.5334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0239    4.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829    1.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4906    4.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1914    4.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1912    2.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925    4.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261    7.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925    7.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975    8.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1936    7.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  1  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 10  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O11/c1-3(5(15)6(16)4(14)2-13)22-12-9(19)7(17)8(18)10(23-12)11(20)21/h2-10,12,14-19H,1H3,(H,20,21)/t3-,4+,5+,6-,7?,8?,9?,10?,12?/m0/s1

> <InChIKey>
NINQAJYQVKKCPB-CJLSNXROSA-N

> <SMILES>
O=C[C@@H](O)[C@H](O)[C@H](O)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O11

> <Major_Isotope_Mass>
340.10056146

> <ALogP>
-3.9352999999999994

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01127

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
L-(-)-Fucose

> <Precursor_SMILES>
C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C=O

> <Precursor_InChI>
InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5+,6-/m0/s1

> <Precursor_InChIKey>
PNNNRSAQSRJVSB-KCDKBNATSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
164.0684

$$$$
BTM01128
  CDK     09212211122D

 23 23  0  0  1  0  0  0  0  0999 V2000
   -3.8925   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -0.4755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2997   -1.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    1.0245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9081    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.7789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3152    3.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084    1.0334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2880    1.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -0.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    4.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    1.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    3.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    5.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    6.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    6.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    7.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    5.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    6.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O11/c1-3(14)9(5(16)4(15)2-13)22-12-8(19)6(17)7(18)10(23-12)11(20)21/h2-10,12,14-19H,1H3,(H,20,21)/t3-,4+,5-,6?,7?,8?,9+,10?,12?/m0/s1

> <InChIKey>
PHURBDDXHHXSRV-YOGBLBKZSA-N

> <SMILES>
O=C[C@@H](O)[C@H](O)[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@@H](O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O11

> <Major_Isotope_Mass>
340.10056146

> <ALogP>
-3.9352999999999994

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01128

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
L-(-)-Fucose

> <Precursor_SMILES>
C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C=O

> <Precursor_InChI>
InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5+,6-/m0/s1

> <Precursor_InChIKey>
PNNNRSAQSRJVSB-KCDKBNATSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
164.0684

$$$$
BTM01129
  CDK     09212211122D

 23 23  0  0  1  0  0  0  0  0999 V2000
   -3.2537    0.6444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9521   -0.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557    0.6534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6460   -0.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6608    2.1534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6356    2.9078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625    2.8989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2589    2.1444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676    4.3989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6712    5.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2693    5.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5459   -2.3569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470   -1.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478   -2.3564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2472   -0.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477    0.6442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9372    2.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2276    2.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2285    4.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5458    2.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8473    2.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    0.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8346   -0.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  6  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O11/c1-3(14)5(16)9(4(15)2-13)22-12-8(19)6(17)7(18)10(23-12)11(20)21/h2-10,12,14-19H,1H3,(H,20,21)/t3-,4+,5+,6?,7?,8?,9-,10?,12?/m0/s1

> <InChIKey>
QHBKKIDYKQWITD-YEOXUVAYSA-N

> <SMILES>
O=C[C@@H](O)[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@H](O)[C@@H](O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O11

> <Major_Isotope_Mass>
340.10056146

> <ALogP>
-3.9352999999999994

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01129

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
L-(-)-Fucose

> <Precursor_SMILES>
C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C=O

> <Precursor_InChI>
InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5+,6-/m0/s1

> <Precursor_InChIKey>
PNNNRSAQSRJVSB-KCDKBNATSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
164.0684

$$$$
BTM01130
  CDK     09212211122D

 23 23  0  0  1  0  0  0  0  0999 V2000
    3.8851    4.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887    3.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938    1.7661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2974    1.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955    1.0206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9006   -0.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1919    1.7751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1867    3.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4935    1.0295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4987   -0.4704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7900    1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129    6.2763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3140    5.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148    6.2759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3142    4.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147    3.2753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    1.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2946    1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955   -0.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128    1.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9143    1.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6046    3.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9016    4.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  4  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O11/c1-3(14)5(15)6(16)4(2-13)22-12-9(19)7(17)8(18)10(23-12)11(20)21/h2-10,12,14-19H,1H3,(H,20,21)/t3-,4+,5+,6-,7?,8?,9?,10?,12?/m0/s1

> <InChIKey>
CSJDAUVLWGFTHJ-CJLSNXROSA-N

> <SMILES>
O=C[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@H](O)[C@H](O)[C@@H](O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O11

> <Major_Isotope_Mass>
340.10056146

> <ALogP>
-3.9352999999999994

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01130

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
L-(-)-Fucose

> <Precursor_SMILES>
C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C=O

> <Precursor_InChI>
InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5+,6-/m0/s1

> <Precursor_InChIKey>
PNNNRSAQSRJVSB-KCDKBNATSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
164.0684

$$$$
BTM01131
  CDK     09212211122D

 15 14  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  1  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O8S/c1-3(14-15(11,12)13)5(9)6(10)4(8)2-7/h2-6,8-10H,1H3,(H,11,12,13)/t3-,4+,5+,6-/m0/s1

> <InChIKey>
JPBQZZRGAMFWLY-KCDKBNATSA-N

> <SMILES>
O=C[C@@H](O)[C@H](O)[C@H](O)[C@@H](OS(O)(=O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O8S

> <Major_Isotope_Mass>
244.025288344

> <ALogP>
-2.3394

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01131

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
L-(-)-Fucose

> <Precursor_SMILES>
C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C=O

> <Precursor_InChI>
InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5+,6-/m0/s1

> <Precursor_InChIKey>
PNNNRSAQSRJVSB-KCDKBNATSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
164.0684

$$$$
BTM01132
  CDK     09212211122D

 15 14  0  0  1  0  0  0  0  0999 V2000
    7.9724    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3743    1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3743   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753    2.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0753    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762    1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7762   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772    2.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4772    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9642    0.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O8S/c1-3(8)6(14-15(11,12)13)5(10)4(9)2-7/h2-6,8-10H,1H3,(H,11,12,13)/t3-,4+,5-,6+/m0/s1

> <InChIKey>
CQQLNXXKMWUITP-BGPJRJDNSA-N

> <SMILES>
O=C[C@@H](O)[C@H](O)[C@H](OS(O)(=O)=O)[C@@H](O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O8S

> <Major_Isotope_Mass>
244.025288344

> <ALogP>
-2.3394

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01132

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
L-(-)-Fucose

> <Precursor_SMILES>
C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C=O

> <Precursor_InChI>
InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5+,6-/m0/s1

> <Precursor_InChIKey>
PNNNRSAQSRJVSB-KCDKBNATSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
164.0684

$$$$
BTM01133
  CDK     09212211122D

 15 14  0  0  1  0  0  0  0  0999 V2000
    7.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209    0.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -1.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O8S/c1-3(8)5(10)6(4(9)2-7)14-15(11,12)13/h2-6,8-10H,1H3,(H,11,12,13)/t3-,4+,5+,6-/m0/s1

> <InChIKey>
TVZGQQZLIJICQV-KCDKBNATSA-N

> <SMILES>
O=C[C@@H](O)[C@H](OS(O)(=O)=O)[C@H](O)[C@@H](O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O8S

> <Major_Isotope_Mass>
244.025288344

> <ALogP>
-2.3394

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01133

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
L-(-)-Fucose

> <Precursor_SMILES>
C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C=O

> <Precursor_InChI>
InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5+,6-/m0/s1

> <Precursor_InChIKey>
PNNNRSAQSRJVSB-KCDKBNATSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
164.0684

$$$$
BTM01134
  CDK     09212211122D

 15 14  0  0  1  0  0  0  0  0999 V2000
    2.5981   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4952   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0933   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13  4  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O8S/c1-3(8)5(9)6(10)4(2-7)14-15(11,12)13/h2-6,8-10H,1H3,(H,11,12,13)/t3-,4+,5+,6-/m0/s1

> <InChIKey>
GZBOEVIOYBKQHR-KCDKBNATSA-N

> <SMILES>
O=C[C@@H](OS(O)(=O)=O)[C@H](O)[C@H](O)[C@@H](O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O8S

> <Major_Isotope_Mass>
244.025288344

> <ALogP>
-2.3394

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01134

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
L-(-)-Fucose

> <Precursor_SMILES>
C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C=O

> <Precursor_InChI>
InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5+,6-/m0/s1

> <Precursor_InChIKey>
PNNNRSAQSRJVSB-KCDKBNATSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
164.0684

$$$$
BTM01135
  CDK     09212211122D

 24 24  0  0  1  0  0  0  0  0999 V2000
    2.9244    0.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192    1.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2157    2.3387    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2105    3.8387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5173    1.5932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5225    0.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8137    2.3476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8086    3.8476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1154    1.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4118    2.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176    2.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212    1.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891    6.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902    6.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910    6.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904    4.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909    3.8389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9804    2.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708    1.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717    0.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5890    2.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8905    1.5932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5808    3.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8778    4.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 12  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O12/c13-1-3(14)5(16)6(17)4(15)2-23-12-9(20)7(18)8(19)10(24-12)11(21)22/h3,5-10,12-14,16-20H,1-2H2,(H,21,22)/t3-,5+,6+,7?,8?,9?,10?,12?/m0/s1

> <InChIKey>
BUFHYYCKNCEKCY-REDQXLJASA-N

> <SMILES>
O=C([C@@H](O)[C@H](O)[C@@H](O)CO)COC1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O12

> <Major_Isotope_Mass>
356.09547607999997

> <ALogP>
-4.658099999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01135

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
L-(-)-Sorbose

> <Precursor_SMILES>
OC[C@H](O)[C@@H](O)[C@H](O)C(=O)CO

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m0/s1

> <Precursor_InChIKey>
BJHIKXHVCXFQLS-OTWZMJIISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM01136
  CDK     09212211122D

 24 24  0  0  1  0  0  0  0  0999 V2000
    6.8086    3.8476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8137    2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5173    1.5932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5225    0.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2157    2.3387    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2105    3.8387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192    1.5842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9244    0.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176    2.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212    1.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1154    1.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4118    2.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891    6.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902    6.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910    6.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904    4.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909    3.8389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9804    2.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708    1.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717    0.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5890    2.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8905    1.5932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5808    3.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8778    4.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 10  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O12/c13-1-3(14)5(16)6(17)4(15)2-23-12-9(20)7(18)8(19)10(24-12)11(21)22/h4-10,12-13,15-20H,1-2H2,(H,21,22)/t4-,5+,6+,7?,8?,9?,10?,12?/m0/s1

> <InChIKey>
QETMUKZVNZDKCK-PSJWPEGCSA-N

> <SMILES>
O=C([C@@H](O)[C@H](O)[C@@H](O)COC1OC(C(O)=O)C(C(C1O)O)O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O12

> <Major_Isotope_Mass>
356.09547607999997

> <ALogP>
-4.658099999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01136

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
L-(-)-Sorbose

> <Precursor_SMILES>
OC[C@H](O)[C@@H](O)[C@H](O)C(=O)CO

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m0/s1

> <Precursor_InChIKey>
BJHIKXHVCXFQLS-OTWZMJIISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM01137
  CDK     09212211122D

 24 24  0  0  1  0  0  0  0  0999 V2000
    6.1720   -0.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    1.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    1.9637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8600    3.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    1.2092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5739   -0.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671    1.9547    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9707    1.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584    4.2092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4633    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7649    1.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396    6.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407    5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415    6.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414    3.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309    1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222   -0.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395    1.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410    1.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    4.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  8  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O12/c13-1-3(15)5(16)6(17)4(2-14)23-12-9(20)7(18)8(19)10(24-12)11(21)22/h4-10,12-14,16-20H,1-2H2,(H,21,22)/t4-,5+,6+,7?,8?,9?,10?,12?/m0/s1

> <InChIKey>
VBDSMJJTSXHXKO-PSJWPEGCSA-N

> <SMILES>
O=C([C@@H](O)[C@H](O)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)CO)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O12

> <Major_Isotope_Mass>
356.09547607999997

> <ALogP>
-4.658099999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01137

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
L-(-)-Sorbose

> <Precursor_SMILES>
OC[C@H](O)[C@@H](O)[C@H](O)C(=O)CO

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m0/s1

> <Precursor_InChIKey>
BJHIKXHVCXFQLS-OTWZMJIISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM01138
  CDK     09212211122D

 24 24  0  0  1  0  0  0  0  0999 V2000
   -3.5727    2.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5778    3.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814    4.5920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2866    6.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798    3.8465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3167    4.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746    2.3465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3270    1.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2710    1.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2659    0.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8795    4.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1759    3.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2270   -0.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    0.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289   -0.6633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9283    1.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288    2.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183    3.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087    4.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096    6.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2268    3.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5284    4.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2187    2.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5157    1.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  6  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O12/c13-1-3(15)5(17)9(4(16)2-14)23-12-8(20)6(18)7(19)10(24-12)11(21)22/h4-10,12-14,16-20H,1-2H2,(H,21,22)/t4-,5+,6?,7?,8?,9+,10?,12?/m0/s1

> <InChIKey>
HIWXNCHCMOMNAU-WWIZJZHOSA-N

> <SMILES>
O=C([C@@H](O)[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@@H](O)CO)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O12

> <Major_Isotope_Mass>
356.09547607999997

> <ALogP>
-4.658099999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01138

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
L-(-)-Sorbose

> <Precursor_SMILES>
OC[C@H](O)[C@@H](O)[C@H](O)C(=O)CO

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m0/s1

> <Precursor_InChIKey>
BJHIKXHVCXFQLS-OTWZMJIISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM01139
  CDK     09212211122D

 24 24  0  0  1  0  0  0  0  0999 V2000
    3.8861    0.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    0.2700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2829    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -0.4845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0032   -1.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3152    1.7610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    0.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974    2.5240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4982    1.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4980    0.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2807    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993    4.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043    6.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    4.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  4  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O12/c13-1-3(15)5(17)9(4(16)2-14)23-12-8(20)6(18)7(19)10(24-12)11(21)22/h3,5-10,12-15,17-20H,1-2H2,(H,21,22)/t3-,5+,6?,7?,8?,9+,10?,12?/m0/s1

> <InChIKey>
MNMLCKUDFOMMMM-NNDCFVGBSA-N

> <SMILES>
O=C([C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@H](O)[C@@H](O)CO)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O12

> <Major_Isotope_Mass>
356.09547607999997

> <ALogP>
-4.658099999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01139

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
L-(-)-Sorbose

> <Precursor_SMILES>
OC[C@H](O)[C@@H](O)[C@H](O)C(=O)CO

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m0/s1

> <Precursor_InChIKey>
BJHIKXHVCXFQLS-OTWZMJIISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM01140
  CDK     09212211122D

 16 15  0  0  1  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O9S/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H,12,13,14)/t3-,5+,6+/m0/s1

> <InChIKey>
LZNGUEOLRRZRLB-OTWZMJIISA-N

> <SMILES>
O=C([C@@H](O)[C@H](O)[C@@H](O)CO)COS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O9S

> <Major_Isotope_Mass>
260.02020296399996

> <ALogP>
-3.062200000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01140

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
L-(-)-Sorbose

> <Precursor_SMILES>
OC[C@H](O)[C@@H](O)[C@H](O)C(=O)CO

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m0/s1

> <Precursor_InChIKey>
BJHIKXHVCXFQLS-OTWZMJIISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM01141
  CDK     09212211122D

 16 15  0  0  1  0  0  0  0  0999 V2000
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O9S/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H,12,13,14)/t4-,5+,6+/m0/s1

> <InChIKey>
XQTBXPFKRPQGEK-KVQBGUIXSA-N

> <SMILES>
O=C([C@@H](O)[C@H](O)[C@@H](O)COS(O)(=O)=O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O9S

> <Major_Isotope_Mass>
260.02020296399996

> <ALogP>
-3.062200000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01141

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
L-(-)-Sorbose

> <Precursor_SMILES>
OC[C@H](O)[C@@H](O)[C@H](O)C(=O)CO

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m0/s1

> <Precursor_InChIKey>
BJHIKXHVCXFQLS-OTWZMJIISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM01142
  CDK     09212211122D

 16 15  0  0  1  0  0  0  0  0999 V2000
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O9S/c7-1-3(9)5(10)6(11)4(2-8)15-16(12,13)14/h4-8,10-11H,1-2H2,(H,12,13,14)/t4-,5+,6+/m0/s1

> <InChIKey>
UKWCRRPHMIHFDH-KVQBGUIXSA-N

> <SMILES>
O=C([C@@H](O)[C@H](O)[C@@H](OS(O)(=O)=O)CO)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O9S

> <Major_Isotope_Mass>
260.02020296399996

> <ALogP>
-3.062200000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01142

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
L-(-)-Sorbose

> <Precursor_SMILES>
OC[C@H](O)[C@@H](O)[C@H](O)C(=O)CO

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m0/s1

> <Precursor_InChIKey>
BJHIKXHVCXFQLS-OTWZMJIISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM01143
  CDK     09212211122D

 16 15  0  0  1  0  0  0  0  0999 V2000
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -1.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209   -3.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O9S/c7-1-3(9)5(11)6(4(10)2-8)15-16(12,13)14/h4-8,10-11H,1-2H2,(H,12,13,14)/t4-,5+,6+/m0/s1

> <InChIKey>
NRMGPMDLGANOPS-KVQBGUIXSA-N

> <SMILES>
O=C([C@@H](O)[C@H](OS(O)(=O)=O)[C@@H](O)CO)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O9S

> <Major_Isotope_Mass>
260.02020296399996

> <ALogP>
-3.062200000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01143

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
L-(-)-Sorbose

> <Precursor_SMILES>
OC[C@H](O)[C@@H](O)[C@H](O)C(=O)CO

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m0/s1

> <Precursor_InChIKey>
BJHIKXHVCXFQLS-OTWZMJIISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM01144
  CDK     09212211122D

 16 15  0  0  1  0  0  0  0  0999 V2000
    2.5981    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    2.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4952   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850    0.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209   -1.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  4  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O9S/c7-1-3(9)5(11)6(4(10)2-8)15-16(12,13)14/h3,5-9,11H,1-2H2,(H,12,13,14)/t3-,5+,6+/m0/s1

> <InChIKey>
IDEXWCKVWHSMSX-OTWZMJIISA-N

> <SMILES>
O=C([C@@H](OS(O)(=O)=O)[C@H](O)[C@@H](O)CO)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O9S

> <Major_Isotope_Mass>
260.02020296399996

> <ALogP>
-3.062200000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01144

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
L-(-)-Sorbose

> <Precursor_SMILES>
OC[C@H](O)[C@@H](O)[C@H](O)C(=O)CO

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m0/s1

> <Precursor_InChIKey>
BJHIKXHVCXFQLS-OTWZMJIISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM01145
  CDK     09212211122D

 28 30  0  0  1  0  0  0  0  0999 V2000
    5.6251    2.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7793    0.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1486    0.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5643   -0.1328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7186   -1.6249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1950    0.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800   -0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500    0.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300   -1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300    0.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5500    1.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0600    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1628    2.9591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500   -2.3600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800   -1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6549    3.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2799    4.4966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7722    4.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6498    3.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1409    3.6151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0468    2.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9344    0.8629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5325    1.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252    0.5373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3800    6.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8715    6.1868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4963    7.2396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  8 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7 16  2  0  0  0  0 
 17 14  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H20N2O9/c18-9(15(23)24)3-6-5-19-10-2-1-7(4-8(6)10)27-17-13(22)11(20)12(21)14(28-17)16(25)26/h1-2,4-5,9,11-14,17,19-22H,3,18H2,(H,23,24)(H,25,26)/t9-,11?,12?,13?,14?,17?/m0/s1

> <InChIKey>
YJBOSDATWGDHEE-YJNMWABPSA-N

> <SMILES>
O=C(O)[C@@H](N)CC=1C2=C(C=CC(=C2)OC3OC(C(O)C(O)C3O)C(O)=O)NC1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H20N2O9

> <Major_Isotope_Mass>
396.11688022

> <ALogP>
-1.3136999999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01145

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
L-5-Hydroxytryptophan

> <Precursor_SMILES>
N[C@@H](CC1=CNC2=C1C=C(O)C=C2)C(O)=O

> <Precursor_InChI>
InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1

> <Precursor_InChIKey>
LDCYZAJDBXYCGN-VIFPVBQESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
220.0847

$$$$
BTM01146
  CDK     09212211122D

 20 21  0  0  1  0  0  0  0  0999 V2000
    5.6251    2.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7793    0.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5643   -0.1328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7186   -1.6249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1950    0.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800   -0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500    0.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300   -1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300    0.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5500    1.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0600    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1628    2.9591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500   -2.3600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800   -1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9479    1.2812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7329    0.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8872   -1.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3636    1.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1486    0.1344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  7 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
  8 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  6 15  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H15N3O4/c14-10(13(20)16-6-12(18)19)3-7-5-15-11-2-1-8(17)4-9(7)11/h1-2,4-5,10,15,17H,3,6,14H2,(H,16,20)(H,18,19)/t10-/m0/s1

> <InChIKey>
JLHZGHGQBRTRIC-JTQLQIEISA-N

> <SMILES>
O=C([C@@H](N)CC=1C2=C(C=CC(=C2)O)NC1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H15N3O4

> <Major_Isotope_Mass>
277.10625596

> <ALogP>
-0.34810000000000085

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01146

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
L-5-Hydroxytryptophan

> <Precursor_SMILES>
N[C@@H](CC1=CNC2=C1C=C(O)C=C2)C(O)=O

> <Precursor_InChI>
InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1

> <Precursor_InChIKey>
LDCYZAJDBXYCGN-VIFPVBQESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
220.0847

$$$$
BTM01147
  CDK     09212211122D

 22 22  0  0  1  0  0  0  0  0999 V2000
    8.7649    1.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4633    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    1.2182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1720   -0.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    1.9637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8600    3.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    1.2092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5739   -0.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671    1.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9707    1.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396    6.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407    5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415    6.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414    3.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309    1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222   -0.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395    1.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410    1.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    4.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 10  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H18O11/c12-1-3(13)5(15)4(14)2-21-11-8(18)6(16)7(17)9(22-11)10(19)20/h1,3-9,11,13-18H,2H2,(H,19,20)/t3-,4-,5+,6?,7?,8?,9?,11?/m0/s1

> <InChIKey>
ZQOWALGDATTZLI-FXOSGGLVSA-N

> <SMILES>
O=C[C@H](O)[C@@H](O)[C@@H](O)COC1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H18O11

> <Major_Isotope_Mass>
326.084911396

> <ALogP>
-3.9245999999999985

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01147

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
L-Arabinose

> <Precursor_SMILES>
OC[C@H](O)[C@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m0/s1

> <Precursor_InChIKey>
PYMYPHUHKUWMLA-VAYJURFESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0528

$$$$
BTM01148
  CDK     09212211122D

 22 22  0  0  1  0  0  0  0  0999 V2000
   -3.8925   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -0.4755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2997   -1.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    1.0245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9081    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.7789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3152    3.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084    1.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -0.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    4.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    1.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    3.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    5.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    6.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    6.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    7.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    5.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    6.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H18O11/c12-1-3(14)5(15)4(2-13)21-11-8(18)6(16)7(17)9(22-11)10(19)20/h1,3-9,11,13-18H,2H2,(H,19,20)/t3-,4-,5+,6?,7?,8?,9?,11?/m0/s1

> <InChIKey>
QMOUIIQCABQVBO-FXOSGGLVSA-N

> <SMILES>
O=C[C@H](O)[C@@H](O)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H18O11

> <Major_Isotope_Mass>
326.084911396

> <ALogP>
-3.9245999999999985

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01148

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
L-Arabinose

> <Precursor_SMILES>
OC[C@H](O)[C@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m0/s1

> <Precursor_InChIKey>
PYMYPHUHKUWMLA-VAYJURFESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0528

$$$$
BTM01149
  CDK     09212211122D

 22 22  0  0  1  0  0  0  0  0999 V2000
   -1.2997   -2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -1.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -0.4666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2880    0.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3152    1.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.4755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9081    0.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    2.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    0.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    4.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    4.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    6.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    4.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  6  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H18O11/c12-1-3(14)8(4(15)2-13)21-11-7(18)5(16)6(17)9(22-11)10(19)20/h1,3-9,11,13-18H,2H2,(H,19,20)/t3-,4-,5?,6?,7?,8+,9?,11?/m0/s1

> <InChIKey>
SMVMLWBJOZPYKH-NOYMWRPNSA-N

> <SMILES>
O=C[C@H](O)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H18O11

> <Major_Isotope_Mass>
326.084911396

> <ALogP>
-3.9245999999999985

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01149

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
L-Arabinose

> <Precursor_SMILES>
OC[C@H](O)[C@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m0/s1

> <Precursor_InChIKey>
PYMYPHUHKUWMLA-VAYJURFESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0528

$$$$
BTM01150
  CDK     09212211122D

 22 22  0  0  1  0  0  0  0  0999 V2000
   -0.0032   -0.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084    1.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.7789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3152    3.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    1.0245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9081    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -0.4755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2997   -1.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    4.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    1.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    3.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    5.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    6.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    6.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    7.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    5.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    6.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  4  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H18O11/c12-1-3(14)5(15)4(2-13)21-11-8(18)6(16)7(17)9(22-11)10(19)20/h2-9,11-12,14-18H,1H2,(H,19,20)/t3-,4-,5-,6?,7?,8?,9?,11?/m0/s1

> <InChIKey>
CXXAVRBGWUSLRR-JTXUQPTQSA-N

> <SMILES>
O=C[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@@H](O)[C@@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H18O11

> <Major_Isotope_Mass>
326.084911396

> <ALogP>
-3.9245999999999985

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01150

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
L-Arabinose

> <Precursor_SMILES>
OC[C@H](O)[C@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m0/s1

> <Precursor_InChIKey>
PYMYPHUHKUWMLA-VAYJURFESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0528

$$$$
BTM01151
  CDK     09212211122D

 14 13  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H10O8S/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H,10,11,12)/t3-,4-,5+/m0/s1

> <InChIKey>
NLCVUFRIZZGXLX-VAYJURFESA-N

> <SMILES>
O=C[C@H](O)[C@@H](O)[C@@H](O)COS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H10O8S

> <Major_Isotope_Mass>
230.00963828

> <ALogP>
-2.3287

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01151

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
L-Arabinose

> <Precursor_SMILES>
OC[C@H](O)[C@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m0/s1

> <Precursor_InChIKey>
PYMYPHUHKUWMLA-VAYJURFESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0528

$$$$
BTM01152
  CDK     09212211122D

 14 13  0  0  1  0  0  0  0  0999 V2000
    9.0933   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4952   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H10O8S/c6-1-3(8)5(9)4(2-7)13-14(10,11)12/h1,3-5,7-9H,2H2,(H,10,11,12)/t3-,4-,5+/m0/s1

> <InChIKey>
OFQNFMDLVCBAQR-VAYJURFESA-N

> <SMILES>
O=C[C@H](O)[C@@H](O)[C@@H](OS(O)(=O)=O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H10O8S

> <Major_Isotope_Mass>
230.00963828

> <ALogP>
-2.3287

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01152

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
L-Arabinose

> <Precursor_SMILES>
OC[C@H](O)[C@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m0/s1

> <Precursor_InChIKey>
PYMYPHUHKUWMLA-VAYJURFESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0528

$$$$
BTM01153
  CDK     09212211122D

 14 13  0  0  1  0  0  0  0  0999 V2000
    7.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209    0.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -1.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H10O8S/c6-1-3(8)5(4(9)2-7)13-14(10,11)12/h1,3-5,7-9H,2H2,(H,10,11,12)/t3-,4-,5+/m0/s1

> <InChIKey>
WPNDTOYBGQADII-VAYJURFESA-N

> <SMILES>
O=C[C@H](O)[C@@H](OS(O)(=O)=O)[C@@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H10O8S

> <Major_Isotope_Mass>
230.00963828

> <ALogP>
-2.3287

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01153

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
L-Arabinose

> <Precursor_SMILES>
OC[C@H](O)[C@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m0/s1

> <Precursor_InChIKey>
PYMYPHUHKUWMLA-VAYJURFESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0528

$$$$
BTM01154
  CDK     09212211122D

 14 13  0  0  1  0  0  0  0  0999 V2000
    2.5981   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4952   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12  4  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H10O8S/c6-1-3(8)5(9)4(2-7)13-14(10,11)12/h2-6,8-9H,1H2,(H,10,11,12)/t3-,4-,5-/m0/s1

> <InChIKey>
FLWSGDLRFPYUMF-YUPRTTJUSA-N

> <SMILES>
O=C[C@H](OS(O)(=O)=O)[C@@H](O)[C@@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H10O8S

> <Major_Isotope_Mass>
230.00963828

> <ALogP>
-2.3287

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01154

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
L-Arabinose

> <Precursor_SMILES>
OC[C@H](O)[C@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m0/s1

> <Precursor_InChIKey>
PYMYPHUHKUWMLA-VAYJURFESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0528

$$$$
BTM01155
  CDK     09212211122D

 23 23  0  0  1  0  0  0  0  0999 V2000
    1.3171    5.5106    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174    4.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184    3.2604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2807    4.0102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0187    1.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3178    1.0106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802    1.0102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800   -0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5789   -1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8781   -0.4902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5787   -2.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9160   10.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9160    8.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160    7.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3171    8.5110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160    6.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9160    5.5108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2160    6.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2160    7.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5150    8.5110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5150    5.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8141    6.2604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5147    4.0106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 18 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
 16  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H18N2O9S/c12-3(9(19)13-1-4(14)15)2-23-11-7(18)5(16)6(17)8(22-11)10(20)21/h3,5-8,11,16-18H,1-2,12H2,(H,13,19)(H,14,15)(H,20,21)/t3-,5?,6?,7?,8?,11?/m0/s1

> <InChIKey>
RGLWDUFHNPTCEQ-SSRZKBEESA-N

> <SMILES>
S(C[C@H](N)C(=O)NCC(=O)O)C1C(C(O)C(C(O1)C(O)=O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H18N2O9S

> <Major_Isotope_Mass>
354.07330115599996

> <ALogP>
-3.3320999999999996

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01155

> <Reaction>
Thiol glucuronidation

> <Reaction_ID>
BTMR0179

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
L-Cysteinylglycine

> <Precursor_SMILES>
N[C@@H](CS)C(=O)NCC(O)=O

> <Precursor_InChI>
InChI=1S/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9)/t3-/m0/s1

> <Precursor_InChIKey>
ZUKPVRWZDMRIEO-VKHMYHEASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
178.0412

$$$$
BTM01156
  CDK     09212211122D

 31 30  0  0  1  0  0  0  0  0999 V2000
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
  1 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
 14 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H25N5O9S2/c16-7(15(28)29)1-2-10(21)20-9(14(27)19-4-12(24)25)6-31-30-5-8(17)13(26)18-3-11(22)23/h7-9H,1-6,16-17H2,(H,18,26)(H,19,27)(H,20,21)(H,22,23)(H,24,25)(H,28,29)/t7?,8-,9?/m0/s1

> <InChIKey>
XWTZJVNNRXDFKT-MGURRDGZSA-N

> <SMILES>
S(C[C@H](N)C(=O)NCC(=O)O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H25N5O9S2

> <Major_Isotope_Mass>
483.10936938000003

> <ALogP>
-4.0473

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01156

> <Reaction>
GSH-conjugation of sulfhydryl

> <Reaction_ID>
BTMR0221

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
L-Cysteinylglycine

> <Precursor_SMILES>
N[C@@H](CS)C(=O)NCC(O)=O

> <Precursor_InChI>
InChI=1S/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9)/t3-/m0/s1

> <Precursor_InChIKey>
ZUKPVRWZDMRIEO-VKHMYHEASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
178.0412

$$$$
BTM01157
  CDK     09212211122D

 15 14  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  9  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H13N3O4S/c8-4(3-15)7(14)10-1-5(11)9-2-6(12)13/h4,15H,1-3,8H2,(H,9,11)(H,10,14)(H,12,13)/t4-/m0/s1

> <InChIKey>
DZLQXIFVQFTFJY-BYPYZUCNSA-N

> <SMILES>
SC[C@H](N)C(=O)NCC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H13N3O4S

> <Major_Isotope_Mass>
235.062676896

> <ALogP>
-2.2974000000000006

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01157

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
L-Cysteinylglycine

> <Precursor_SMILES>
N[C@@H](CS)C(=O)NCC(O)=O

> <Precursor_InChI>
InChI=1S/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9)/t3-/m0/s1

> <Precursor_InChIKey>
ZUKPVRWZDMRIEO-VKHMYHEASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
178.0412

$$$$
BTM01158
  CDK     09212211122D

 25 26  0  0  1  0  0  0  0  0999 V2000
   -6.0814    6.0219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3188    7.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0562    8.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8189    7.2990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0563    8.5907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0816    5.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816    5.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8254    7.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495    7.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4373    5.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    5.9579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811    4.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8629    4.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6917    4.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417    3.3414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6917    2.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1817    2.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9282    0.7403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9417    3.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4417    3.3364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1817    4.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9325    5.9600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415    0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6913   -0.5567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4415    0.7427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  7 13  1  0  0  0  0 
 14 11  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H19NO9/c16-8(13(20)21)5-6-1-3-7(4-2-6)24-15-11(19)9(17)10(18)12(25-15)14(22)23/h1-4,8-12,15,17-19H,5,16H2,(H,20,21)(H,22,23)/t8-,9?,10?,11?,12?,15?/m0/s1

> <InChIKey>
BIPVNAMHZSJSBW-FOALZGCHSA-N

> <SMILES>
O=C(O)[C@@H](N)CC1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H19NO9

> <Major_Isotope_Mass>
357.105981188

> <ALogP>
-1.3523999999999992

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01158

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
L-Tyrosine

> <Precursor_SMILES>
N[C@@H](CC1=CC=C(O)C=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1

> <Precursor_InChIKey>
OUYCCCASQSFEME-QMMMGPOBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
181.0738

$$$$
BTM01159
  CDK     09212211122D

 17 17  0  0  1  0  0  0  0  0999 V2000
   -3.8437    3.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8511    1.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1538    0.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5558    0.8102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5632   -0.6898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2531    1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0423    0.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413    1.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6258    0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6513   -0.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9565   -1.4608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523   -1.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278   -0.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5545   -1.4394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2493   -0.7001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2040    0.4568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2757    0.4409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  7 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H11NO6S/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H,13,14,15)/t8-/m0/s1

> <InChIKey>
CIQHWLTYGMYQQR-QMMMGPOBSA-N

> <SMILES>
O=C(O)[C@@H](N)CC1=CC=C(OS(O)(=O)=O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H11NO6S

> <Major_Isotope_Mass>
261.030708072

> <ALogP>
0.057000000000000106

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01159

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
L-Tyrosine

> <Precursor_SMILES>
N[C@@H](CC1=CC=C(O)C=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1

> <Precursor_InChIKey>
OUYCCCASQSFEME-QMMMGPOBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
181.0738

$$$$
BTM01160
  CDK     09212211122D

 17 17  0  0  1  0  0  0  0  0999 V2000
    0.6673    6.3673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    4.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9552    4.1109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9478    2.6110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2579    4.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5533    4.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8523    4.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1368    4.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1623    2.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4675    1.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633    1.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5387    2.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5362    4.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2409    4.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2483    2.6365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9382    4.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428    4.1237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  6 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H14N2O4/c12-9(11(17)13-6-10(15)16)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,17)(H,15,16)/t9-/m0/s1

> <InChIKey>
HPYDSVWYXXKHRD-VIFPVBQESA-N

> <SMILES>
O=C([C@@H](N)CC1=CC=C(O)C=C1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H14N2O4

> <Major_Isotope_Mass>
238.095356928

> <ALogP>
-0.38680000000000025

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01160

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
L-Tyrosine

> <Precursor_SMILES>
N[C@@H](CC1=CC=C(O)C=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1

> <Precursor_InChIKey>
OUYCCCASQSFEME-QMMMGPOBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
181.0738

$$$$
BTM01161
  CDK     09212211122D

 36 39  0  0  0  0  0  0  0  0999 V2000
   10.8510   -1.3011    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6006   -2.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0885   -2.7579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4046   -4.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7039   -4.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7039   -6.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4046   -7.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1053   -6.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1053   -4.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9923   -3.9673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3510   -1.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6015   -0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1006   -0.0006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1002    2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6010    2.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3517    1.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8517    1.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    3.8962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6015    5.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3517    6.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    7.7934    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5009    7.4582    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5006    5.5299    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3504   -1.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1004   -2.5995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3504   -3.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8504   -3.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1002   -5.1984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1004   -2.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004   -2.5995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8504   -1.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1002   -0.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1006   -5.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3508   -6.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6006   -5.1982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  4  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  2 10  1  0  0  0  0 
  1 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 12 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 16 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 21 24  1  0  0  0  0 
 13 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  2  0  0  0  0 
M  CHG  1  13   1
M  END
> <InChI>
InChI=1S/C22H22F3N3O7S/c1-10-13(8-36-21-26-11-4-2-3-5-12(11)27-21)28(7-6-14(10)34-9-22(23,24)25)19-17(31)15(29)16(30)18(35-19)20(32)33/h2-7,15-19,29-31H,8-9H2,1H3,(H-,26,27,32,33)/p+1

> <InChIKey>
MCFCBVXOXPTYPD-UHFFFAOYSA-O

> <SMILES>
S(C1=NC=2C=CC=CC2N1)CC3=[N+](C=CC(=C3C)OCC(F)(F)F)C4OC(C(O)C(O)C4O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H23F3N3O7S

> <Major_Isotope_Mass>
530.120880736

> <ALogP>
0.6845000000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01161

> <Reaction>
N-Glucuronidation of 3-substituted pyridine

> <Reaction_ID>
BTMR0173

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Lansoprazole sulfide

> <Precursor_SMILES>
CC1=C(OCC(F)(F)F)C=CN=C1CSC1=NC2=CC=CC=C2N1

> <Precursor_InChI>
InChI=1S/C16H14F3N3OS/c1-10-13(20-7-6-14(10)23-9-16(17,18)19)8-24-15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)

> <Precursor_InChIKey>
CCHLMSUZHFPSFC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
353.0809

$$$$
BTM01162
  CDK     09212211122D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.1000   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1006   -0.0006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6015   -0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3517    1.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6010    2.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1002    2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3506    3.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    3.8962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8512    3.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6015    5.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1015    5.1946    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8622    6.6720    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1920    5.7081    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  4  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  2 10  1  0  0  0  0 
  1 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 12 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 16 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 21 24  1  0  0  0  0 
  1 25  1  0  0  0  0 
M  CHG  1   1   1
M  END
> <InChI>
InChI=1S/C17H17F3N3OS/c1-11-14(21-8-7-15(11)24-10-17(18,19)20)9-25(2)16-22-12-5-3-4-6-13(12)23-16/h3-8H,9-10H2,1-2H3,(H,22,23)/q+1

> <InChIKey>
GAKFQSWBXNJNLK-UHFFFAOYSA-N

> <SMILES>
[S+](C1=NC=2C=CC=CC2N1)(CC3=NC=CC(=C3C)OCC(F)(F)F)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H17F3N3OS

> <Major_Isotope_Mass>
368.104442824

> <ALogP>
3.9837000000000007

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01162

> <Reaction>
Thioether S-methylation

> <Reaction_ID>
BTMR0214

> <Enzyme(s)>
EC 2.1.1.96

> <Biosystem>
HUMAN

> <Precursor_ID>
Lansoprazole sulfide

> <Precursor_SMILES>
CC1=C(OCC(F)(F)F)C=CN=C1CSC1=NC2=CC=CC=C2N1

> <Precursor_InChI>
InChI=1S/C16H14F3N3OS/c1-10-13(20-7-6-14(10)23-9-16(17,18)19)8-24-15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)

> <Precursor_InChIKey>
CCHLMSUZHFPSFC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
353.0809

$$$$
BTM01163
  CDK     09212211122D

 28 29  0  0  1  0  0  0  0  0999 V2000
    1.3309    4.1489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0764    5.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5764    5.4557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3219    6.7469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1741    6.9041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761    5.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105    4.3620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6438    6.0975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6458    4.9813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1095    7.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5772    7.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0429    9.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5792    6.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4896    8.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8065    9.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9247    8.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3308    4.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5808    2.8392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3308    1.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8208    1.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5673    0.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5808    2.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0808    2.8343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8208    4.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716    5.4578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5806    0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3304   -1.0588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0806    0.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
  5 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  4 16  1  0  0  0  0 
 17  3  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H28N2O9/c1-7(2)6-8(18)14(23)19-5-3-4-9(19)16(26)28-17-12(22)10(20)11(21)13(27-17)15(24)25/h7-13,17,20-22H,3-6,18H2,1-2H3,(H,24,25)/t8-,9-,10?,11?,12?,13?,17?/m0/s1

> <InChIKey>
PABFUHUMIUDLIQ-KCPRNQMCSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)[C@H]2N(C(=O)[C@@H](N)CC(C)C)CCC2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H28N2O9

> <Major_Isotope_Mass>
404.179480476

> <ALogP>
-3.4768000000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01163

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Leucylproline

> <Precursor_SMILES>
CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(O)=O

> <Precursor_InChI>
InChI=1S/C11H20N2O3/c1-7(2)6-8(12)10(14)13-5-3-4-9(13)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,15,16)/t8-,9-/m0/s1

> <Precursor_InChIKey>
VTJUNIYRYIAIHF-IUCAKERBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
228.1473

$$$$
BTM01164
  CDK     09212211122D

 20 20  0  0  1  0  0  0  0  0999 V2000
    0.8076   -1.2543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071   -2.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047   -3.7252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3768   -4.3418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -3.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6803   -2.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9749   -4.3468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9720   -5.8468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2754   -3.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5730   -4.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8735   -3.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5700   -5.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197   -5.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2487   -6.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9987   -4.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7839    1.6036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4721    0.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5868   -0.8673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455   -0.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7337   -1.7944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  1  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
  4 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H23N3O4/c1-8(2)6-9(14)13(20)16-5-3-4-10(16)12(19)15-7-11(17)18/h8-10H,3-7,14H2,1-2H3,(H,15,19)(H,17,18)/t9-,10-/m0/s1

> <InChIKey>
UCBPDSYUVAAHCD-UWVGGRQHSA-N

> <SMILES>
O=C([C@H]1N(C(=O)[C@@H](N)CC(C)C)CCC1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H23N3O4

> <Major_Isotope_Mass>
285.16885621600005

> <ALogP>
-2.5112

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01164

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Leucylproline

> <Precursor_SMILES>
CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(O)=O

> <Precursor_InChI>
InChI=1S/C11H20N2O3/c1-7(2)6-8(12)10(14)13-5-3-4-9(13)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,15,16)/t8-,9-/m0/s1

> <Precursor_InChIKey>
VTJUNIYRYIAIHF-IUCAKERBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
228.1473

$$$$
BTM01165
  CDK     09212211122D

 36 36  0  0  1  0  0  0  0  0999 V2000
   17.5184    9.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5133   11.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8097   11.9516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2117   11.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9152   11.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6136   11.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3172   11.1791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3223    9.6792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0155   11.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7191   11.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7243    9.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4278    8.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4330    7.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1366    6.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1417    5.1612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8453    4.4068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4434    4.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4485    2.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7502    2.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0466    2.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3482    2.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6447    2.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9463    2.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2427    2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9350    9.6715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2339    8.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331    9.6711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2337    7.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5332    6.6704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5437    5.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2533    4.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2524    2.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9351    5.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    4.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433    6.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463    7.4298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 16  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H40O10/c1-2-3-4-5-6-10-15-19(16-11-8-7-9-13-18(27)14-12-17-20(28)29)35-26-23(32)21(30)22(31)24(36-26)25(33)34/h6-11,13,16,18-19,21-24,26-27,30-32H,2-5,12,14-15,17H2,1H3,(H,28,29)(H,33,34)/b8-7+,10-6-,13-9-,16-11+/t18-,19-,21?,22?,23?,24?,26?/m0/s1

> <InChIKey>
ZCTFFLFEWJSDES-HJFXWPJTSA-N

> <SMILES>
O=C(O)CCC[C@@H](O)\C=C/C=C/C=C/[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)C/C=C\CCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H40O10

> <Major_Isotope_Mass>
512.26214748

> <ALogP>
-1.8773999999999955

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01165

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Leukotriene B4

> <Precursor_SMILES>
CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC(O)=O

> <Precursor_InChI>
InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m0/s1

> <Precursor_InChIKey>
VNYSSYRCGWBHLG-KRWJBIJPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
336.2300

$$$$
BTM01166
  CDK     09212211122D

 36 36  0  0  1  0  0  0  0  0999 V2000
    0.3300   16.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665   16.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2681   16.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613   14.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403   13.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455   12.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9509   11.7373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2525   12.4828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9457   10.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559    9.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6523   10.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9539    9.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2504   10.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5520    9.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8484   10.2642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8433   11.7642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1501    9.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4465   10.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7481    9.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7533    8.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0549    7.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0601    5.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3617    5.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3669    3.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1264    7.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8327    7.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5284    7.2095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8433    9.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5490   10.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5490   11.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8445   12.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8557   13.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1574   11.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4640   12.4288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1388   10.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4305    9.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  1  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30  8  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H40O10/c1-2-3-4-5-6-9-13-18(27)14-10-7-8-11-15-19(16-12-17-20(28)29)35-26-23(32)21(30)22(31)24(36-26)25(33)34/h6-11,14-15,18-19,21-24,26-27,30-32H,2-5,12-13,16-17H2,1H3,(H,28,29)(H,33,34)/b8-7+,9-6-,14-10+,15-11-/t18-,19-,21?,22?,23?,24?,26?/m0/s1

> <InChIKey>
PGTOZMFCNQSPPR-TWROBZBQSA-N

> <SMILES>
O=C(O)CCC[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)\C=C/C=C/C=C/[C@@H](O)C/C=C\CCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H40O10

> <Major_Isotope_Mass>
512.26214748

> <ALogP>
-1.8773999999999955

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01166

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Leukotriene B4

> <Precursor_SMILES>
CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC(O)=O

> <Precursor_InChI>
InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m0/s1

> <Precursor_InChIKey>
VNYSSYRCGWBHLG-KRWJBIJPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
336.2300

$$$$
BTM01167
  CDK     09212211122D

 36 36  0  0  1  0  0  0  0  0999 V2000
   -4.5586    7.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5534    5.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8499    5.1321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2518    5.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9554    5.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6537    5.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427    5.9045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6375    7.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9443    5.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    5.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356    7.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5320    8.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5269    9.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8233   10.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8181   11.9224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5165   12.6679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1146   12.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1094   14.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4058   14.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7074   14.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0039   14.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3055   14.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6019   14.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9036   14.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1515    5.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1620    7.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4615    8.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7519    7.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0489    8.1551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7600    5.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0616    5.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4419    5.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4428    3.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4612    9.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7602   10.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1621   10.3964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  1  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 25  3  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H40O10/c1-2-3-4-5-6-9-13-18(27)14-10-7-8-11-15-19(28)16-12-17-20(29)35-26-23(32)21(30)22(31)24(36-26)25(33)34/h6-11,14-15,18-19,21-24,26-28,30-32H,2-5,12-13,16-17H2,1H3,(H,33,34)/b8-7+,9-6-,14-10+,15-11-/t18-,19-,21?,22?,23?,24?,26?/m0/s1

> <InChIKey>
YKKUOQAXKBZYIL-TWROBZBQSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCC[C@@H](O)/C=C\C=C\C=C\[C@@H](O)C/C=C\CCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H40O10

> <Major_Isotope_Mass>
512.26214748

> <ALogP>
-2.0348999999999955

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01167

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Leukotriene B4

> <Precursor_SMILES>
CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC(O)=O

> <Precursor_InChI>
InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m0/s1

> <Precursor_InChIKey>
VNYSSYRCGWBHLG-KRWJBIJPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
336.2300

$$$$
BTM01168
  CDK     09212211122D

 28 27  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -6.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3923   -7.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -9.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -9.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -9.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -9.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8695   -8.7395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9053  -10.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  2  0  0  0  0 
 26 16  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H32O7S/c1-2-3-4-5-6-10-15-19(27-28(24,25)26)16-11-8-7-9-13-18(21)14-12-17-20(22)23/h6-11,13,16,18-19,21H,2-5,12,14-15,17H2,1H3,(H,22,23)(H,24,25,26)/b8-7+,10-6-,13-9-,16-11+/t18-,19-/m0/s1

> <InChIKey>
HRLHXRGGEORDBB-GFWWHPQWSA-N

> <SMILES>
O=C(O)CCC[C@@H](O)/C=C\C=C\C=C\[C@@H](OS(O)(=O)=O)C/C=C\CCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H32O7S

> <Major_Isotope_Mass>
416.186874364

> <ALogP>
-0.2815000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01168

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Leukotriene B4

> <Precursor_SMILES>
CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC(O)=O

> <Precursor_InChI>
InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m0/s1

> <Precursor_InChIKey>
VNYSSYRCGWBHLG-KRWJBIJPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
336.2300

$$$$
BTM01169
  CDK     09212211122D

 28 27  0  0  1  0  0  0  0  0999 V2000
   20.7846   -9.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -7.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -9.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -9.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2894   -7.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -9.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -3.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3923   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -7.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -6.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.5526   -5.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6243   -5.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  2  0  0  0  0 
 26  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H32O7S/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(27-28(24,25)26)16-12-17-20(22)23/h6-11,14-15,18-19,21H,2-5,12-13,16-17H2,1H3,(H,22,23)(H,24,25,26)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m0/s1

> <InChIKey>
FDPQKACZTMEXPX-KRWJBIJPSA-N

> <SMILES>
O=C(O)CCC[C@@H](OS(O)(=O)=O)/C=C\C=C\C=C\[C@@H](O)C/C=C\CCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H32O7S

> <Major_Isotope_Mass>
416.186874364

> <ALogP>
-0.2815000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01169

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Leukotriene B4

> <Precursor_SMILES>
CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC(O)=O

> <Precursor_InChI>
InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m0/s1

> <Precursor_InChIKey>
VNYSSYRCGWBHLG-KRWJBIJPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
336.2300

$$$$
BTM01170
  CDK     09212211122D

 28 27  0  0  1  0  0  0  0  0999 V2000
   10.3923   -6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -7.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5885   -6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2798    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8779    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -7.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -9.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  1  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H35NO5/c1-2-3-4-5-6-9-13-19(24)14-10-7-8-11-15-20(25)16-12-17-21(26)23-18-22(27)28/h6-11,14-15,19-20,24-25H,2-5,12-13,16-18H2,1H3,(H,23,26)(H,27,28)/b8-7+,9-6-,14-10+,15-11-/t19-,20-/m0/s1

> <InChIKey>
HLULPDDJKKFDKR-SIWBFUFHSA-N

> <SMILES>
O=C(CCC[C@@H](O)\C=C/C=C/C=C/[C@@H](O)C/C=C\CCCCC)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H35NO5

> <Major_Isotope_Mass>
393.25152322

> <ALogP>
-1.0693000000000008

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01170

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Leukotriene B4

> <Precursor_SMILES>
CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC(O)=O

> <Precursor_InChI>
InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m0/s1

> <Precursor_InChIKey>
VNYSSYRCGWBHLG-KRWJBIJPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
336.2300

$$$$
BTM01171
  CDK     09212211122D

 42 42  0  0  1  0  0  0  0  0999 V2000
    5.1993    3.2834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    4.0290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8925    5.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    6.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    7.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4802    8.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4751   10.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7715   10.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0731   10.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3696   10.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6712   10.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6764    8.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9780    7.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9832    6.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2848    5.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2899    4.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996    4.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945    5.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    6.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123    7.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2841    8.5200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3139    8.5110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2045    1.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5061    1.0379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8026    1.7924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5113   -0.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2149   -1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8129   -1.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  2 17  1  0  0  0  0 
 17 18  1  1  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
  1 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  6  0  0  0 
 26 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 30  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 18  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  1  0  0  0  0 
 34 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C29H45NO11S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(42-18-19(30)27(36)37)20(15-14-17-22(31)32)40-29-25(35)23(33)24(34)26(41-29)28(38)39/h6-7,9-13,16,19-21,23-26,29,33-35H,2-5,8,14-15,17-18,30H2,1H3,(H,31,32)(H,36,37)(H,38,39)/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+,23?,24?,25?,26?,29?/m0/s1

> <InChIKey>
KYZPSPSCSUISIE-HGIKFJNESA-N

> <SMILES>
S([C@H](/C=C/C=C/C=C\C/C=C\CCCCC)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)CCCC(=O)O)C[C@H](N)C(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C29H45NO11S

> <Major_Isotope_Mass>
615.27133226

> <ALogP>
-2.154899999999995

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01171

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Leukotriene E4

> <Precursor_SMILES>
CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(O)=O)[C@@H](O)CCCC(O)=O

> <Precursor_InChI>
InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1

> <Precursor_InChIKey>
OTZRAYGBFWZKMX-FRFVZSDQSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
439.2392

$$$$
BTM01172
  CDK     09212211122D

 42 42  0  0  1  0  0  0  0  0999 V2000
    4.5314    6.6646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5366    5.1646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2401    4.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9385    5.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6421    4.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595    5.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9560    4.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576    5.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2628    6.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5644    7.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5696    8.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2731    9.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783   11.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9819   11.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9871   13.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906   14.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8382    4.4190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8434    2.9191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1346    5.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4363    4.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7327    5.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0343    4.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0395    2.9370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3308    5.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2298    7.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2246    8.9101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5210    9.6645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    9.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265    8.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178   11.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6324    4.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6429    2.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9424    2.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2328    2.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5297    2.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2409    4.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5424    5.1735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9228    5.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9236    6.6910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9421    0.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2411   -0.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6430   -0.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  2 17  1  0  0  0  0 
 17 18  1  6  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
  1 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  1  0  0  0 
 26 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 30  1  0  0  0  0 
 31 24  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  1  0  0  0  0 
 31 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 33 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 40 42  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C29H45NO11S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(42-18-19(30)27(36)37)20(31)15-14-17-22(32)40-29-25(35)23(33)24(34)26(41-29)28(38)39/h6-7,9-13,16,19-21,23-26,29,31,33-35H,2-5,8,14-15,17-18,30H2,1H3,(H,36,37)(H,38,39)/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+,23?,24?,25?,26?,29?/m0/s1

> <InChIKey>
HTWGLXFMSXYELT-HGIKFJNESA-N

> <SMILES>
S([C@H](/C=C/C=C/C=C\C/C=C\CCCCC)[C@@H](O)CCCC(=O)OC1OC(C(O)C(O)C1O)C(O)=O)C[C@H](N)C(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C29H45NO11S

> <Major_Isotope_Mass>
615.27133226

> <ALogP>
-2.312399999999996

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01172

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Leukotriene E4

> <Precursor_SMILES>
CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(O)=O)[C@@H](O)CCCC(O)=O

> <Precursor_InChI>
InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1

> <Precursor_InChIKey>
OTZRAYGBFWZKMX-FRFVZSDQSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
439.2392

$$$$
BTM01173
  CDK     09212211122D

 34 33  0  0  1  0  0  0  0  0999 V2000
   18.1865    1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4856   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    3.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1865    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.8204   -4.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7488   -4.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  2 17  1  0  0  0  0 
 17 18  1  6  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
  1 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  6  0  0  0 
 26 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 30  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  2  0  0  0  0 
 32 18  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C23H37NO8S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(33-18-19(24)23(27)28)20(32-34(29,30)31)15-14-17-22(25)26/h6-7,9-13,16,19-21H,2-5,8,14-15,17-18,24H2,1H3,(H,25,26)(H,27,28)(H,29,30,31)/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1

> <InChIKey>
FAUVHHYTDKATSK-FRFVZSDQSA-N

> <SMILES>
S([C@H](/C=C/C=C/C=C\C/C=C\CCCCC)[C@@H](OS(O)(=O)=O)CCCC(=O)O)C[C@H](N)C(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C23H37NO8S2

> <Major_Isotope_Mass>
519.196059144

> <ALogP>
-0.5589999999999995

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01173

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Leukotriene E4

> <Precursor_SMILES>
CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(O)=O)[C@@H](O)CCCC(O)=O

> <Precursor_InChI>
InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1

> <Precursor_InChIKey>
OTZRAYGBFWZKMX-FRFVZSDQSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
439.2392

$$$$
BTM01174
  CDK     09212211122D

 31 30  0  0  1  0  0  0  0  0999 V2000
   18.1865    1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4856   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    3.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1865    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  2 17  1  0  0  0  0 
 17 18  1  6  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
  1 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  6  0  0  0 
 26 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 30  1  0  0  0  0 
  1 31  1  0  0  0  0 
M  CHG  1   1   1
M  END
> <InChI>
InChI=1S/C24H39NO5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-22(21(26)16-15-18-23(27)28)31(2)19-20(25)24(29)30/h7-8,10-14,17,20-22,26H,3-6,9,15-16,18-19,25H2,1-2H3,(H-,27,28,29,30)/p+1/b8-7-,11-10-,13-12+,17-14+/t20-,21-,22+,31?/m0/s1

> <InChIKey>
KYIOWSBDVLVCSM-DTGUXJBQSA-O

> <SMILES>
[S+]([C@H](/C=C/C=C/C=C\C/C=C\CCCCC)[C@@H](O)CCCC(=O)O)(C[C@H](N)C(=O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H40NO5S

> <Major_Isotope_Mass>
454.26271938

> <ALogP>
-0.9984999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01174

> <Reaction>
Thioether S-methylation

> <Reaction_ID>
BTMR0214

> <Enzyme(s)>
EC 2.1.1.96

> <Biosystem>
HUMAN

> <Precursor_ID>
Leukotriene E4

> <Precursor_SMILES>
CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(O)=O)[C@@H](O)CCCC(O)=O

> <Precursor_InChI>
InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1

> <Precursor_InChIKey>
OTZRAYGBFWZKMX-FRFVZSDQSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
439.2392

$$$$
BTM01175
  CDK     09212211122D

 34 33  0  0  1  0  0  0  0  0999 V2000
   19.4856   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4856    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.0836   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2798   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2798   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  2 17  1  0  0  0  0 
 17 18  1  6  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
  1 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  1  0  0  0 
 26 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 28  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1

> <InChIKey>
YEESKJGWJFYOOK-IJHYULJSSA-N

> <SMILES>
S([C@H](/C=C/C=C/C=C\C/C=C\CCCCC)[C@@H](O)CCCC(=O)O)C[C@H](N)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C25H40N2O6S

> <Major_Isotope_Mass>
496.260708

> <ALogP>
-1.3467999999999989

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01175

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Leukotriene E4

> <Precursor_SMILES>
CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(O)=O)[C@@H](O)CCCC(O)=O

> <Precursor_InChI>
InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1

> <Precursor_InChIKey>
OTZRAYGBFWZKMX-FRFVZSDQSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
439.2392

$$$$
BTM01176
  CDK     09212211122D

 34 33  0  0  1  0  0  0  0  0999 V2000
   18.1865    1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4856   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    3.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1865    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8779   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2798   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  2 17  1  0  0  0  0 
 17 18  1  6  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
  1 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  6  0  0  0 
 25 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(34-19-20(26)25(32)33)21(28)15-14-17-23(29)27-18-24(30)31/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,29)(H,30,31)(H,32,33)/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1

> <InChIKey>
IRIMHBCSIYYGFC-IJHYULJSSA-N

> <SMILES>
S([C@H](/C=C/C=C/C=C\C/C=C\CCCCC)[C@@H](O)CCCC(=O)NCC(O)=O)C[C@H](N)C(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C25H40N2O6S

> <Major_Isotope_Mass>
496.2607079999999

> <ALogP>
-1.3467999999999989

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01176

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Leukotriene E4

> <Precursor_SMILES>
CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(O)=O)[C@@H](O)CCCC(O)=O

> <Precursor_InChI>
InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1

> <Precursor_InChIKey>
OTZRAYGBFWZKMX-FRFVZSDQSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
439.2392

$$$$
BTM01177
  CDK     09212211122D

 26 27  0  0  1  0  0  0  0  0999 V2000
    7.4544    5.7297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4596    4.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7612    3.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1631    3.4752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1683    1.9753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615    4.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5651    3.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707    1.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743    1.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792   -0.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722    1.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3242    1.2028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9665    3.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2630    4.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6259    1.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6363    3.4665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9359    4.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2262    3.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5232    4.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2344    1.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5359    1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9162    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9171   -0.2967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9356    5.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2345    6.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6365    6.4671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  7 14  1  0  0  0  0 
 15 12  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H19NO10/c16-6(13(21)22)3-5-1-2-8(7(17)4-5)25-15-11(20)9(18)10(19)12(26-15)14(23)24/h1-2,4,6,9-12,15,17-20H,3,16H2,(H,21,22)(H,23,24)/t6-,9?,10?,11?,12?,15?/m0/s1

> <InChIKey>
KRTVREDHTYQDQE-WMWQDCMHSA-N

> <SMILES>
O=C(O)[C@@H](N)CC1=CC(O)=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H19NO10

> <Major_Isotope_Mass>
373.100895808

> <ALogP>
-1.4924000000000008

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01177

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Levodopa

> <Precursor_SMILES>
N[C@@H](CC1=CC=C(O)C(O)=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1

> <Precursor_InChIKey>
WTDRDQBEARUVNC-LURJTMIESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
197.0688

$$$$
BTM01178
  CDK     09212211122D

 26 27  0  0  1  0  0  0  0  0999 V2000
   -3.9081   -0.4847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6063   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0083   -1.2206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3154    1.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191    1.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0250    3.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713    4.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2661    5.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5735    3.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698    4.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    1.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831    1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626    6.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8826    5.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1826    6.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1826    7.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4836    8.5258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8826    8.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8875   10.0393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626    7.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640    8.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4815    5.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7806    6.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4812    4.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  7 14  1  0  0  0  0 
 15 10  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H19NO10/c16-6(13(21)22)3-5-1-2-7(17)8(4-5)25-15-11(20)9(18)10(19)12(26-15)14(23)24/h1-2,4,6,9-12,15,17-20H,3,16H2,(H,21,22)(H,23,24)/t6-,9?,10?,11?,12?,15?/m0/s1

> <InChIKey>
MXPSJMGHCJXASV-WMWQDCMHSA-N

> <SMILES>
O=C(O)[C@@H](N)CC1=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=C(O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H19NO10

> <Major_Isotope_Mass>
373.100895808

> <ALogP>
-1.4924000000000008

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01178

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Levodopa

> <Precursor_SMILES>
N[C@@H](CC1=CC=C(O)C(O)=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1

> <Precursor_InChIKey>
WTDRDQBEARUVNC-LURJTMIESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
197.0688

$$$$
BTM01178
  CDK     09212211122D

 26 27  0  0  1  0  0  0  0  0999 V2000
   -3.9081   -0.4847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6063   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0083   -1.2206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3154    1.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191    1.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0250    3.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713    4.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2661    5.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5735    3.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698    4.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    1.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831    1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626    6.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8826    5.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1826    6.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1826    7.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4836    8.5258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8826    8.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8875   10.0393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626    7.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640    8.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4815    5.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7806    6.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4812    4.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  7 14  1  0  0  0  0 
 15 10  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H19NO10/c16-6(13(21)22)3-5-1-2-7(17)8(4-5)25-15-11(20)9(18)10(19)12(26-15)14(23)24/h1-2,4,6,9-12,15,17-20H,3,16H2,(H,21,22)(H,23,24)/t6-,9?,10?,11?,12?,15?/m0/s1

> <InChIKey>
MXPSJMGHCJXASV-WMWQDCMHSA-N

> <SMILES>
O=C(O)[C@@H](N)CC1=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=C(O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H19NO10

> <Major_Isotope_Mass>
373.100895808

> <ALogP>
-1.4924000000000008

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01178

> <Reaction>
3-OH-Glucuronidation of a phenolic compound

> <Reaction_ID>
BTMR1231

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Levodopa

> <Precursor_SMILES>
N[C@@H](CC1=CC=C(O)C(O)=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1

> <Precursor_InChIKey>
WTDRDQBEARUVNC-LURJTMIESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
197.0688

$$$$
BTM01179
  CDK     09212211122D

 18 18  0  0  1  0  0  0  0  0999 V2000
   -2.8054    5.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5554    3.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0554    3.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8054    2.5497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5554    1.2507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054    2.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5554    1.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9455    1.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6955   -0.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1955   -0.0481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9446   -1.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6946   -2.6464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -1.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062   -0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4453   -1.3475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9453   -1.3473    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5356   -1.8601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2055   -2.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  7 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  2  0  0  0  0 
 16 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H11NO7S/c10-6(9(12)13)3-5-1-2-7(11)8(4-5)17-18(14,15)16/h1-2,4,6,11H,3,10H2,(H,12,13)(H,14,15,16)/t6-/m0/s1

> <InChIKey>
SWJDFMNJUOJVPA-LURJTMIESA-N

> <SMILES>
O=C(O)[C@@H](N)CC1=CC(OS(O)(=O)=O)=C(O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H11NO7S

> <Major_Isotope_Mass>
277.025622692

> <ALogP>
-0.08299999999999969

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01179

> <Reaction>
3-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0196

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Levodopa

> <Precursor_SMILES>
N[C@@H](CC1=CC=C(O)C(O)=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1

> <Precursor_InChIKey>
WTDRDQBEARUVNC-LURJTMIESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
197.0688

$$$$
3-Methoxytyrosine
  CDK     09212211122D

 15 15  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0353    1.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988    2.2683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3398    2.2683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3751    3.7727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444    1.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9490    2.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9842    3.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2535    1.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2888    4.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5581    2.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3241    6.0763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5934    3.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6286    6.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8980    4.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  9 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 10 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 11 13  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/t7-/m0/s1

> <InChIKey>
PFDUUKDQEHURQC-ZETCQYMHSA-N

> <SMILES>
COC1=CC(CC(N)C(O)=O)=CC=C1O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H13NO4

> <Major_Isotope_Mass>
211.0844

> <ALogP>


> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>


> <Reaction>
Catechol O-methylation

> <Reaction_ID>
BTMR0212

> <Enzyme(s)>
EC 2.1.1.6

> <Biosystem>
HUMAN

> <Precursor_ID>
Levodopa

> <Precursor_SMILES>
N[C@@H](CC1=CC=C(O)C(O)=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1

> <Precursor_InChIKey>
WTDRDQBEARUVNC-LURJTMIESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
197.0688

$$$$
BTM01180
  CDK     09212211122D

 15 15  0  0  1  0  0  0  0  0999 V2000
   -2.7274    5.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4774    4.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9774    4.2176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7274    2.9186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4774    1.6195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274    2.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4774    1.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0234    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734    0.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2734    0.3208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226   -0.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7726   -2.2776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4783   -0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2283    0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2726   -2.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  7 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H13NO4/c1-15-9-3-2-6(5-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/t7-/m0/s1

> <InChIKey>
QRXPIKKZQGWJMW-ZETCQYMHSA-N

> <SMILES>
O=C(O)[C@@H](N)CC1=CC(O)=C(OC)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H13NO4

> <Major_Isotope_Mass>
211.084457896

> <ALogP>
0.5607999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01180

> <Reaction>
Catechol O-methylation

> <Reaction_ID>
BTMR0213

> <Enzyme(s)>
EC 2.1.1.6

> <Biosystem>
HUMAN

> <Precursor_ID>
Levodopa

> <Precursor_SMILES>
N[C@@H](CC1=CC=C(O)C(O)=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1

> <Precursor_InChIKey>
WTDRDQBEARUVNC-LURJTMIESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
197.0688

$$$$
BTM01181
  CDK     09212211122D

 18 18  0  0  1  0  0  0  0  0999 V2000
    0.0354    1.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354    2.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636    3.3579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2636    4.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5627    2.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8617    3.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1612    2.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4603    3.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7594    2.6072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4598    4.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7588    5.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1603    5.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8612    4.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2315    2.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325    3.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325    4.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6335    2.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344    3.3579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  6 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H14N2O5/c12-7(11(18)13-5-10(16)17)3-6-1-2-8(14)9(15)4-6/h1-2,4,7,14-15H,3,5,12H2,(H,13,18)(H,16,17)/t7-/m0/s1

> <InChIKey>
URBGGMJZVAVPOH-ZETCQYMHSA-N

> <SMILES>
O=C([C@@H](N)CC1=CC(O)=C(O)C=C1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H14N2O5

> <Major_Isotope_Mass>
254.090271548

> <ALogP>
-0.5268000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01181

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Levodopa

> <Precursor_SMILES>
N[C@@H](CC1=CC=C(O)C(O)=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1

> <Precursor_InChIKey>
WTDRDQBEARUVNC-LURJTMIESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
197.0688

$$$$
BTM01182
  CDK     09212211122D

 23 25  0  0  1  0  0  0  0  0999 V2000
    3.9159   -5.8891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9064   -4.3970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4744   -5.3414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241   -7.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6189   -6.6443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3173   -5.8986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0207   -6.6528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3128   -4.3978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6048   -3.6513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6021   -2.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125   -3.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8707   -8.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5757   -8.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2727   -8.9209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5836   -6.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2880   -5.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2853   -4.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794   -3.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5880   -2.1638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8937   -4.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1990   -3.6947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8778   -5.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1709   -6.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  1  1  6  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  8 11  1  6  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 11  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H18O11/c13-3-2-1-20-11(21-2)7(17)8(3)22-12-6(16)4(14)5(15)9(23-12)10(18)19/h2-9,11-17H,1H2,(H,18,19)/t2-,3+,4?,5?,6?,7+,8+,9?,11-,12?/m1/s1

> <InChIKey>
ZHFUJKHCOOXEDY-BJKLUCBGSA-N

> <SMILES>
O1[C@H]2OC[C@@H]1[C@H](O)[C@@H]([C@@H]2O)OC3OC(C(O)=O)C(C(C3O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H18O11

> <Major_Isotope_Mass>
338.084911396

> <ALogP>
-3.3916000000000004

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01182

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Levoglucosan

> <Precursor_SMILES>
O[C@H]1[C@H]2CO[C@H](O2)[C@@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3+,4+,5+,6-/m1/s1

> <Precursor_InChIKey>
TWNIBLMWSKIRAT-QBFJYBIGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
162.0528

$$$$
BTM01183
  CDK     09212211122D

 23 25  0  0  1  0  0  0  0  0999 V2000
    0.0100    0.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2600    1.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900    1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900    0.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2900   -1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5889   -2.1502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100   -2.1500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3000   -1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6002   -2.1480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125   -3.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1161   -1.4066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8155   -2.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8124   -3.6539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5181   -1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2166   -2.1486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -1.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    0.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6038    0.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2303    2.3514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5210    0.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8235    0.8328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  1  1  1  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  8 11  1  1  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 10  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H18O11/c13-3-2-1-20-12(21-2)9(5(3)15)23-11-7(17)4(14)6(16)8(22-11)10(18)19/h2-9,11-17H,1H2,(H,18,19)/t2-,3+,4?,5+,6?,7?,8?,9+,11?,12-/m1/s1

> <InChIKey>
WUEOJMYZWUATFE-VRRJYJHOSA-N

> <SMILES>
O1[C@H]2OC[C@@H]1[C@H](O)[C@@H]([C@@H]2OC3OC(C(O)=O)C(C(C3O)O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H18O11

> <Major_Isotope_Mass>
338.084911396

> <ALogP>
-3.3916000000000004

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01183

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Levoglucosan

> <Precursor_SMILES>
O[C@H]1[C@H]2CO[C@H](O2)[C@@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3+,4+,5+,6-/m1/s1

> <Precursor_InChIKey>
TWNIBLMWSKIRAT-QBFJYBIGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
162.0528

$$$$
BTM01184
  CDK     09212211122D

 23 25  0  0  1  0  0  0  0  0999 V2000
    0.0100    0.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2600    1.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900    1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900    0.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2900   -1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5889   -2.1502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100   -2.1500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3000   -1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6002   -2.1480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125   -3.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4819    3.1273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1854    2.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8838    3.1184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1906    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8936    0.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8881   -1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1809   -2.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1867   -3.6412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4966   -1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8005   -2.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4834    0.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7779    0.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  1  1  1  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  8 11  1  1  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  7  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H18O11/c13-3-4(14)9(10(18)19)23-12(6(3)16)22-8-2-1-20-11(21-2)7(17)5(8)15/h2-9,11-17H,1H2,(H,18,19)/t2-,3?,4?,5-,6?,7+,8+,9?,11-,12?/m1/s1

> <InChIKey>
DPNJKCWCIDEHGL-NYXYXIHHSA-N

> <SMILES>
O1[C@H]2OC[C@@H]1[C@H](OC3OC(C(O)=O)C(C(C3O)O)O)[C@@H]([C@@H]2O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H18O11

> <Major_Isotope_Mass>
338.084911396

> <ALogP>
-3.3916000000000004

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01184

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Levoglucosan

> <Precursor_SMILES>
O[C@H]1[C@H]2CO[C@H](O2)[C@@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3+,4+,5+,6-/m1/s1

> <Precursor_InChIKey>
TWNIBLMWSKIRAT-QBFJYBIGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
162.0528

$$$$
BTM01185
  CDK     09212211122D

 15 16  0  0  1  0  0  0  0  0999 V2000
    0.0100    0.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2600    1.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900    1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900    0.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2900   -1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5889   -2.1502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100   -2.1500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3000   -1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6002   -2.1480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125   -3.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3153   -5.8978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3128   -4.3978    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904   -4.6558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8235   -2.9874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  1  1  1  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  8 11  1  1  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H10O8S/c7-3-2-1-12-6(13-2)4(8)5(3)14-15(9,10)11/h2-8H,1H2,(H,9,10,11)/t2-,3+,4+,5+,6-/m1/s1

> <InChIKey>
QUXCMXDUNXAEFG-QBFJYBIGSA-N

> <SMILES>
O1[C@H]2OC[C@@H]1[C@H](O)[C@@H]([C@@H]2O)OS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H10O8S

> <Major_Isotope_Mass>
242.00963828

> <ALogP>
-1.7957

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01185

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Levoglucosan

> <Precursor_SMILES>
O[C@H]1[C@H]2CO[C@H](O2)[C@@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3+,4+,5+,6-/m1/s1

> <Precursor_InChIKey>
TWNIBLMWSKIRAT-QBFJYBIGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
162.0528

$$$$
BTM01186
  CDK     09212211122D

 15 16  0  0  1  0  0  0  0  0999 V2000
    0.0100    0.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2600    1.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900    1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900    0.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2900   -1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5889   -2.1502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100   -2.1500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3000   -1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6002   -2.1480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125   -3.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1982   -2.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -1.3961    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605   -0.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322   -0.2485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  1  1  1  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  8 11  1  1  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H10O8S/c7-3-2-1-12-6(13-2)5(4(3)8)14-15(9,10)11/h2-8H,1H2,(H,9,10,11)/t2-,3+,4+,5+,6-/m1/s1

> <InChIKey>
YBMRJQPBGPITHP-QBFJYBIGSA-N

> <SMILES>
O1[C@H]2OC[C@@H]1[C@H](O)[C@@H]([C@@H]2OS(O)(=O)=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H10O8S

> <Major_Isotope_Mass>
242.00963828

> <ALogP>
-1.7957

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01186

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Levoglucosan

> <Precursor_SMILES>
O[C@H]1[C@H]2CO[C@H](O2)[C@@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3+,4+,5+,6-/m1/s1

> <Precursor_InChIKey>
TWNIBLMWSKIRAT-QBFJYBIGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
162.0528

$$$$
BTM01187
  CDK     09212211122D

 15 16  0  0  1  0  0  0  0  0999 V2000
    0.0100    0.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2600    1.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900    1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900    0.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2900   -1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5889   -2.1502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100   -2.1500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3000   -1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6002   -2.1480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125   -3.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1870   -2.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8881   -1.4004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9241   -0.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8524   -0.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  1  1  1  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  8 11  1  1  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H10O8S/c7-3-4(8)6-12-1-2(13-6)5(3)14-15(9,10)11/h2-8H,1H2,(H,9,10,11)/t2-,3-,4+,5+,6-/m1/s1

> <InChIKey>
OVJYTXJJKIVNKL-RWOPYEJCSA-N

> <SMILES>
O1[C@H]2OC[C@@H]1[C@H](OS(O)(=O)=O)[C@@H]([C@@H]2O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H10O8S

> <Major_Isotope_Mass>
242.00963828

> <ALogP>
-1.7957

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01187

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Levoglucosan

> <Precursor_SMILES>
O[C@H]1[C@H]2CO[C@H](O2)[C@@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3+,4+,5+,6-/m1/s1

> <Precursor_InChIKey>
TWNIBLMWSKIRAT-QBFJYBIGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
162.0528

$$$$
BTM01188
  CDK     09212211122D

 36 38  0  0  1  0  0  0  0  0999 V2000
   -0.6965    2.8838    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6842    4.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6207    5.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9223    4.3798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2187    5.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138    6.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5106    7.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5049    8.8906    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.8123    6.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1088    7.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8173    5.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5205    4.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1190    4.3992    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.6003    6.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004    7.3538    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6648    7.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9596    6.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9693    5.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549    7.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5577    6.6352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5652    5.1352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8529    7.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8454    8.8916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1557    6.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4104    6.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4209    5.1361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7204    4.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0108    5.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3078    4.3768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0190    6.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3205    7.3818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7008    7.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7017    8.8993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7202    2.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0191    2.1351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4210    2.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  5 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
  3 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  2 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  6  0  0  0 
 20 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 25 10  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H19I4NO10/c22-8-1-6(3-12(26)19(30)31)2-9(23)16(8)34-7-4-10(24)17(11(25)5-7)35-21-15(29)13(27)14(28)18(36-21)20(32)33/h1-2,4-5,12-15,18,21,27-29H,3,26H2,(H,30,31)(H,32,33)/t12-,13?,14?,15?,18?,21?/m0/s1

> <InChIKey>
RGHRJBIKIYUHEV-UYUDIMOHSA-N

> <SMILES>
IC1=C(OC2=CC(I)=C(OC3OC(C(O)C(O)C3O)C(O)=O)C(=C2)I)C(I)=CC(=C1)C[C@H](N)C(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H19I4NO10

> <Major_Isotope_Mass>
952.718787808

> <ALogP>
3.1576000000000013

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01188

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Levothyroxine

> <Precursor_SMILES>
N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1

> <Precursor_InChIKey>
XUIIKFGFIJCVMT-LBPRGKRZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
776.6866

$$$$
BTM01189
  CDK     09212211122D

 43 44  0  0  1  0  0  0  0  0999 V2000
   -2.6237   -1.5156    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9138   -0.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1875    1.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1801    2.9775    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4793    0.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4899   -0.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2157   -1.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7953   -1.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0879   -0.7040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0749    0.7959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3933   -1.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4063   -2.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6859   -0.6816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962    0.7508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7948    3.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0942    0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3931    1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6923    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6925   -0.7483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9912    1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2904    0.7521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9910    3.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1968    3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976    3.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4957    3.7508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4954    5.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7943    6.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7941    7.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0935    5.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
  3 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
  2 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  1  0  0  0 
 19 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
  7 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  2  0  0  0  0 
 26 37  1  0  0  0  0 
 37 38  2  0  0  0  0 
 37 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 41 43  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C25H27I3N4O10S/c26-12-6-11(42-22-13(27)3-10(4-14(22)28)5-16(30)25(40)41)7-18(21(12)36)43-9-17(23(37)31-8-20(34)35)32-19(33)2-1-15(29)24(38)39/h3-4,6-7,15-17,36H,1-2,5,8-9,29-30H2,(H,31,37)(H,32,33)(H,34,35)(H,38,39)(H,40,41)/t15?,16-,17?/m0/s1

> <InChIKey>
GHEYOUDRVFFYQZ-CGZBRXJRSA-N

> <SMILES>
IC1=C(OC2=CC(=C(O)C(=C2)I)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(I)=CC(=C1)C[C@H](N)C(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C25H27I3N4O10S

> <Major_Isotope_Mass>
955.858208064

> <ALogP>
1.4369999999999994

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01189

> <Reaction>
GSH-conjugation of aryl halide

> <Reaction_ID>
BTMR0235

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Levothyroxine

> <Precursor_SMILES>
N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1

> <Precursor_InChIKey>
XUIIKFGFIJCVMT-LBPRGKRZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
776.6866

$$$$
BTM01190
  CDK     09212211122D

 28 29  0  0  1  0  0  0  0  0999 V2000
  -10.3667    1.4931    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0766    0.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0923   -0.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3914   -1.5227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6904   -0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9904   -1.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2904   -0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5893   -1.5227    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2904    0.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5893    1.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9904    1.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6904    0.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9904    2.9775    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8029   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8103   -3.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5111   -0.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5005    0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7746    1.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1950    1.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9025    0.6815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9154   -0.8184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970    1.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5841    2.9202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935    0.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2805   -0.8632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    1.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3045    0.6591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  5 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
  3 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  2 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  1  0  0  0 
 20 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H14I4N2O5/c18-9-4-8(5-10(19)15(9)26)28-16-11(20)1-7(2-12(16)21)3-13(22)17(27)23-6-14(24)25/h1-2,4-5,13,26H,3,6,22H2,(H,23,27)(H,24,25)/t13-/m0/s1

> <InChIKey>
PMAGRHNRPFOZCT-ZDUSSCGKSA-N

> <SMILES>
IC1=C(OC2=CC(I)=C(O)C(=C2)I)C(I)=CC(=C1)C[C@H](N)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H14I4N2O5

> <Major_Isotope_Mass>
833.708163548

> <ALogP>
4.1232

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01190

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Levothyroxine

> <Precursor_SMILES>
N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1

> <Precursor_InChIKey>
XUIIKFGFIJCVMT-LBPRGKRZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
776.6866

$$$$
BTM01191
  CDK     09212211122D

 32 32  0  0  0  0  0  0  0  0999 V2000
    9.0948    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0897    3.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3861    4.0597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7880    4.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4916    3.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1900    4.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8935    3.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5919    4.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955    3.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0061    4.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026    3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042    4.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6094    5.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9110    6.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9162    7.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197    8.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6249   10.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285   10.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337   12.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372   13.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6877    3.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6982    1.7961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9977    1.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2881    1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5851    1.0367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2963    3.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5978    4.0418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9781    4.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9790    5.5592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9975   -0.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2964   -1.2050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6983   -1.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 21  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H40O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(25)31-24-21(28)19(26)20(27)22(32-24)23(29)30/h6-7,9-10,19-22,24,26-28H,2-5,8,11-17H2,1H3,(H,29,30)/b7-6-,10-9-

> <InChIKey>
JLRXBKFSISHIHN-HZJYTTRNSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCCCCCC/C=C\C/C=C\CCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H40O8

> <Major_Isotope_Mass>
456.27231824

> <ALogP>
-2.7507000000000015

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01191

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Linoleic acid

> <Precursor_SMILES>
CCCCC\C=C/C\C=C/CCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-

> <Precursor_InChIKey>
OYHQOLUKZRVURQ-HZJYTTRNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
280.2402

$$$$
BTM01192
  CDK     09212211122D

 24 23  0  0  0  0  0  0  0  0999 V2000
   22.0836   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2798   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h6-7,9-10H,2-5,8,11-18H2,1H3,(H,21,22)(H,23,24)/b7-6-,10-9-

> <InChIKey>
YCRHZEHWEYAHCO-HZJYTTRNSA-N

> <SMILES>
O=C(CCCCCCC/C=C\C/C=C\CCCCC)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H35NO3

> <Major_Isotope_Mass>
337.26169398

> <ALogP>
-1.785099999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01192

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Linoleic acid

> <Precursor_SMILES>
CCCCC\C=C/C\C=C/CCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-

> <Precursor_InChIKey>
OYHQOLUKZRVURQ-HZJYTTRNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
280.2402

$$$$
BTM01193
  CDK     09212211122D

 39 43  0  0  1  0  0  0  0  0999 V2000
    8.6037    4.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6137    5.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0946    6.9403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1427    5.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6618    3.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909    3.5108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7100    2.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2800    1.6300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2800    0.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0100   -0.5600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3200    0.1600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6200   -0.5600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6200   -2.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8900   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -2.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4977   -2.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200    1.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5500    0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507    3.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2009    4.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0930   -4.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0897   -2.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4066   -2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7093   -2.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3960   -0.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6917    0.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1044    0.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8061   -0.5765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7981   -2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1017    1.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3994    2.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8013    2.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  0  0  0  0 
  7  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 18  1  0  0  0  0 
 13 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 10 20  1  6  0  0  0 
 12 21  1  1  0  0  0 
 11 22  1  1  0  0  0 
 22 23  1  0  0  0  0 
  8 23  1  0  0  0  0 
  9 24  1  1  0  0  0 
 24 25  1  0  0  0  0 
  7 25  1  1  0  0  0 
  8 26  1  1  0  0  0 
  6 27  1  6  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36 16  1  0  0  0  0 
 34 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C30H48O9/c1-15(4-9-22(31)32)19-7-8-20-18-6-5-16-14-17(10-12-29(16,2)21(18)11-13-30(19,20)3)38-28-25(35)23(33)24(34)26(39-28)27(36)37/h15-21,23-26,28,33-35H,4-14H2,1-3H3,(H,31,32)(H,36,37)/t15-,16-,17-,18+,19-,20+,21+,23?,24?,25?,26?,28?,29+,30-/m1/s1

> <InChIKey>
GIQXKAXWRLHLDD-KZXNJYOJSA-N

> <SMILES>
O=C(O)CC[C@H]([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@@H](C[C@H](OC5OC(C(C(C5O)O)O)C(O)=O)CC4)CC3)C)CC2)CC1)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C30H48O9

> <Major_Isotope_Mass>
552.329833116

> <ALogP>
-0.7716999999999956

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01193

> <Reaction>
3-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0157

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Lithocholic acid

> <Precursor_SMILES>
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <Precursor_InChI>
InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1

> <Precursor_InChIKey>
SMEROWZSTRWXGI-HVATVPOCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
376.2977

$$$$
BTM01194
  CDK     09212211122D

 39 43  0  0  1  0  0  0  0  0999 V2000
    8.6037    4.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6137    5.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0946    6.9403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1427    5.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6618    3.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909    3.5108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7100    2.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2800    1.6300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2800    0.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0100   -0.5600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3200    0.1600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6200   -0.5600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6200   -2.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8900   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -2.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4977   -2.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200    1.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5500    0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507    3.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2009    4.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0626    9.7748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0481    8.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5431    8.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0336   10.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5268    7.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9995    8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0443    6.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5714    6.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5655    7.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0302    5.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5022    5.5439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5442    3.8362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  0  0  0  0 
  7  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 18  1  0  0  0  0 
 13 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 10 20  1  6  0  0  0 
 12 21  1  1  0  0  0 
 11 22  1  1  0  0  0 
 22 23  1  0  0  0  0 
  8 23  1  0  0  0  0 
  9 24  1  1  0  0  0 
 24 25  1  0  0  0  0 
  7 25  1  1  0  0  0 
  8 26  1  1  0  0  0 
  6 27  1  6  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36  3  1  0  0  0  0 
 34 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C30H48O9/c1-15(4-9-22(32)38-28-25(35)23(33)24(34)26(39-28)27(36)37)19-7-8-20-18-6-5-16-14-17(31)10-12-29(16,2)21(18)11-13-30(19,20)3/h15-21,23-26,28,31,33-35H,4-14H2,1-3H3,(H,36,37)/t15-,16-,17-,18+,19-,20+,21+,23?,24?,25?,26?,28?,29+,30-/m1/s1

> <InChIKey>
YRGNGOBHHWKRFH-KZXNJYOJSA-N

> <SMILES>
O=C(OC1OC(C(C(C1O)O)O)C(O)=O)CC[C@H]([C@@H]2[C@@]3([C@H]([C@H]4[C@@H]([C@@]5([C@@H](C[C@H](O)CC5)CC4)C)CC3)CC2)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C30H48O9

> <Major_Isotope_Mass>
552.329833116

> <ALogP>
-0.9291999999999958

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01194

> <Reaction>
Bile acid C24 acyl glucuronidation

> <Reaction_ID>
BTMR1275

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Lithocholic acid

> <Precursor_SMILES>
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <Precursor_InChI>
InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1

> <Precursor_InChIKey>
SMEROWZSTRWXGI-HVATVPOCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
376.2977

$$$$
BTM01195
  CDK     09212211122D

 31 34  0  0  1  0  0  0  0  0999 V2000
    8.6037    4.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6137    5.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0946    6.9403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1427    5.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6618    3.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909    3.5108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7100    2.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2800    1.6300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2800    0.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0100   -0.5600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3200    0.1600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6200   -0.5600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6200   -2.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8900   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -2.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4977   -2.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200    1.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5500    0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507    3.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2009    4.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0957   -2.8471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7981   -2.0947    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8360   -0.9439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7643   -0.9474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  0  0  0  0 
  7  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 18  1  0  0  0  0 
 13 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 10 20  1  6  0  0  0 
 12 21  1  1  0  0  0 
 11 22  1  1  0  0  0 
 22 23  1  0  0  0  0 
  8 23  1  0  0  0  0 
  9 24  1  1  0  0  0 
 24 25  1  0  0  0  0 
  7 25  1  1  0  0  0 
  8 26  1  1  0  0  0 
  6 27  1  6  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  2  0  0  0  0 
 29 16  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H40O6S/c1-15(4-9-22(25)26)19-7-8-20-18-6-5-16-14-17(30-31(27,28)29)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21H,4-14H2,1-3H3,(H,25,26)(H,27,28,29)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1

> <InChIKey>
AXDXVEYHEODSPN-HVATVPOCSA-N

> <SMILES>
O=C(O)CC[C@H]([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@@H](C[C@H](OS(O)(=O)=O)CC4)CC3)C)CC2)CC1)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H40O6S

> <Major_Isotope_Mass>
456.25455999999997

> <ALogP>
0.8242000000000018

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01195

> <Reaction>
3-OH-Sulfation of sterol

> <Reaction_ID>
BTMR0503

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Lithocholic acid

> <Precursor_SMILES>
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <Precursor_InChI>
InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1

> <Precursor_InChIKey>
SMEROWZSTRWXGI-HVATVPOCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
376.2977

$$$$
BTM01196
  CDK     09212211122D

 31 34  0  0  1  0  0  0  0  0999 V2000
    8.6037    4.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6137    5.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1427    5.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6618    3.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909    3.5108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7100    2.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2800    1.6300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2800    0.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0100   -0.5600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3200    0.1600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6200   -0.5600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6200   -2.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8900   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -2.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4977   -2.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200    1.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5500    0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507    3.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2009    4.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5173    8.9490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0464    8.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0564    9.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5655    7.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0946    6.9403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5  4  1  0  0  0  0 
  6  5  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 17  1  0  0  0  0 
 12 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 19  1  6  0  0  0 
 11 20  1  1  0  0  0 
 10 21  1  1  0  0  0 
 21 22  1  0  0  0  0 
  7 22  1  0  0  0  0 
  8 23  1  1  0  0  0 
 23 24  1  0  0  0  0 
  6 24  1  1  0  0  0 
  7 25  1  1  0  0  0 
  5 26  1  6  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1

> <InChIKey>
XBSQTYHEGZTYJE-OETIFKLTSA-N

> <SMILES>
O=C(CC[C@H]([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@@H](C[C@H](O)CC4)CC3)C)CC2)CC1)C)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H43NO4

> <Major_Isotope_Mass>
433.319208856

> <ALogP>
0.03640000000000598

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01196

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Lithocholic acid

> <Precursor_SMILES>
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <Precursor_InChI>
InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1

> <Precursor_InChIKey>
SMEROWZSTRWXGI-HVATVPOCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
376.2977

$$$$
BTM01197
  CDK     09212211122D

 21 21  0  0  1  0  0  0  0  0999 V2000
    1.2777    0.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188   -0.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136   -1.9665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204    0.2790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3255    1.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    2.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8898    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896    0.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2909    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277    4.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2909    4.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2959    6.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8920    4.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  5  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H14O11/c11-3(12)1-2(8(16)17)20-10-6(15)4(13)5(14)7(21-10)9(18)19/h2,4-7,10,13-15H,1H2,(H,11,12)(H,16,17)(H,18,19)/t2-,4?,5?,6?,7?,10?/m0/s1

> <InChIKey>
YGFDCLLSKHGZKK-OJCAYPCESA-N

> <SMILES>
O=C(O)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)CC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H14O11

> <Major_Isotope_Mass>
310.053611268

> <ALogP>
-2.7069000000000005

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01197

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Malic acid

> <Precursor_SMILES>
OC(CC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1

> <Precursor_InChIKey>
BJEPYKJPYRNKOW-REOHCLBHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
134.0215

$$$$
BTM01198
  CDK     09212211122D

 21 21  0  0  1  0  0  0  0  0999 V2000
    6.4987   -0.4704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4935    1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7900    1.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1919    1.7751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1867    3.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938    1.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887    3.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974    1.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    1.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147    3.2753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3142    4.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6046    3.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9016    4.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128    1.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9143    1.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2946    1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955   -0.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3140    5.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129    6.2763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148    6.2759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
 10  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H14O11/c11-2(8(16)17)1-3(12)20-10-6(15)4(13)5(14)7(21-10)9(18)19/h2,4-7,10-11,13-15H,1H2,(H,16,17)(H,18,19)/t2-,4?,5?,6?,7?,10?/m0/s1

> <InChIKey>
LWFAIXXKVPJFCJ-OJCAYPCESA-N

> <SMILES>
O=C(O)[C@@H](O)CC(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H14O11

> <Major_Isotope_Mass>
310.053611268

> <ALogP>
-2.8644000000000007

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01198

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Malic acid

> <Precursor_SMILES>
OC(CC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1

> <Precursor_InChIKey>
BJEPYKJPYRNKOW-REOHCLBHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
134.0215

$$$$
BTM01199
  CDK     09212211122D

 21 21  0  0  1  0  0  0  0  0999 V2000
    2.5887    3.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938    1.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974    1.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955    1.0206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9006   -0.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1919    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4935    1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987   -0.4704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7900    1.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    1.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147    3.2753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3142    4.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6046    3.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9016    4.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128    1.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9143    1.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2946    1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955   -0.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3140    5.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129    6.2763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148    6.2759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
 10  3  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H14O11/c11-2(1-3(12)13)9(19)21-10-6(16)4(14)5(15)7(20-10)8(17)18/h2,4-7,10-11,14-16H,1H2,(H,12,13)(H,17,18)/t2-,4?,5?,6?,7?,10?/m0/s1

> <InChIKey>
FHWYGDAVPRSGTP-OJCAYPCESA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)[C@@H](O)CC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H14O11

> <Major_Isotope_Mass>
310.053611268

> <ALogP>
-2.8644000000000007

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01199

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Malic acid

> <Precursor_SMILES>
OC(CC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1

> <Precursor_InChIKey>
BJEPYKJPYRNKOW-REOHCLBHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
134.0215

$$$$
BTM01200
  CDK     09212211122D

 13 12  0  0  1  0  0  0  0  0999 V2000
    2.5981   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4594   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  2  0  0  0  0 
 11  5  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C4H6O8S/c5-3(6)1-2(4(7)8)12-13(9,10)11/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11)/t2-/m0/s1

> <InChIKey>
NEDXTJCJRKUSGT-REOHCLBHSA-N

> <SMILES>
O=C(O)[C@@H](OS(O)(=O)=O)CC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C4H6O8S

> <Major_Isotope_Mass>
213.978338152

> <ALogP>
-1.1109999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01200

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Malic acid

> <Precursor_SMILES>
OC(CC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1

> <Precursor_InChIKey>
BJEPYKJPYRNKOW-REOHCLBHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
134.0215

$$$$
BTM01201
  CDK     09212211122D

 13 12  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H9NO6/c8-3(6(12)13)1-4(9)7-2-5(10)11/h3,8H,1-2H2,(H,7,9)(H,10,11)(H,12,13)/t3-/m0/s1

> <InChIKey>
NAXZSHMYKMKPPU-VKHMYHEASA-N

> <SMILES>
O=C(O)[C@@H](O)CC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H9NO6

> <Major_Isotope_Mass>
191.04298700799998

> <ALogP>
-1.8988

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01201

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Malic acid

> <Precursor_SMILES>
OC(CC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1

> <Precursor_InChIKey>
BJEPYKJPYRNKOW-REOHCLBHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
134.0215

$$$$
BTM01202
  CDK     09212211122D

 13 12  0  0  1  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H9NO6/c8-3(1-4(9)10)6(13)7-2-5(11)12/h3,8H,1-2H2,(H,7,13)(H,9,10)(H,11,12)/t3-/m0/s1

> <InChIKey>
MUXRWHMQROXZCT-VKHMYHEASA-N

> <SMILES>
O=C([C@@H](O)CC(=O)O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H9NO6

> <Major_Isotope_Mass>
191.04298700799998

> <ALogP>
-1.8988

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01202

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Malic acid

> <Precursor_SMILES>
OC(CC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1

> <Precursor_InChIKey>
BJEPYKJPYRNKOW-REOHCLBHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
134.0215

$$$$
BTM01203
  CDK     09212211122D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.5987    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998    2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5992    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989    0.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978   -2.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989   -2.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989   -3.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -2.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978    0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976    2.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  3  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
  6 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H12O8/c10-1-3(2-11)7-5(13)4(12)6(14)8(17-7)9(15)16/h1-8,12-14H,(H,15,16)

> <InChIKey>
IIMZABHBDJCQBJ-UHFFFAOYSA-N

> <SMILES>
O=CC(C=O)C1OC(C(O)C(O)C1O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H12O8

> <Major_Isotope_Mass>
248.053217344

> <ALogP>
-2.6630000000000007

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01203

> <Reaction>
1,3-Dicarbonyl C-glucuronidation

> <Reaction_ID>
BTMR0181

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Malonaldehyde

> <Precursor_SMILES>
O=CCC=O

> <Precursor_InChI>
InChI=1S/C3H4O2/c4-2-1-3-5/h2-3H,1H2

> <Precursor_InChIKey>
WSMYVTOQOOLQHP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
72.02112

$$$$
BTM01204
  CDK     09212211122D

 46 48  0  0  1  0  0  0  0  0999 V2000
   -4.8974    7.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6056    7.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994    7.2050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2850    5.7051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0077    7.9675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2985    7.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0221    9.4674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2696   10.2299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5758    9.4924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5957    7.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8998    7.2316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1856    7.9845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4872    7.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4924    5.7390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1828    4.9709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1824    3.4700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4727    2.7250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4687    1.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7809    3.4709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7827    4.9940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0822    5.7432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0775    2.7166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8832    2.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830    1.2202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1845    9.4904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8616   10.2454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8532   11.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4814   10.2441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9088    5.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143    4.9738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3283   10.2049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3427   11.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6201    9.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9263   10.1799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7674    4.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4784    5.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1696    4.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4983    7.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2087    7.8993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2180    9.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5180   10.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5385   11.6454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8261    9.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1373   10.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7983    7.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0853    7.0892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  9  8  1  6  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 14 13  1  6  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  6  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  6  0  0  0 
 19 22  1  1  0  0  0 
 16 23  1  1  0  0  0 
 23 24  1  0  0  0  0 
 12 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  9 26  1  0  0  0  0 
 26 27  1  6  0  0  0 
 25 28  1  1  0  0  0 
 11 29  1  1  0  0  0 
 29 30  1  0  0  0  0 
  7 31  1  0  0  0  0 
 31 32  1  1  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 34  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 41 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 43 45  1  0  0  0  0 
 38 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H40O22/c25-1-5(28)9(30)18(6(29)4-41-22-15(36)12(33)13(34)20(46-22)21(39)40)44-24-17(38)14(35)19(8(3-27)43-24)45-23-16(37)11(32)10(31)7(2-26)42-23/h1,5-20,22-24,26-38H,2-4H2,(H,39,40)/t5-,6+,7+,8+,9+,10+,11-,12?,13?,14+,15?,16+,17+,18+,19+,20?,22?,23+,24+/m0/s1

> <InChIKey>
QSTFIEZQHRXXCG-INGZNTOASA-N

> <SMILES>
O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@@H]([C@@H](O[C@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)[C@H](O)COC3OC(C(O)=O)C(C(C3O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H40O22

> <Major_Isotope_Mass>
680.20112292

> <ALogP>
-7.929099999999997

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01204

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Maltotriose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C18H32O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11-,12+,13+,14+,15+,16+,17+,18+/m0/s1

> <Precursor_InChIKey>
RXVWSYJTUUKTEA-CGQAXDJHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
504.1690

$$$$
BTM01205
  CDK     09212211122D

 46 48  0  0  1  0  0  0  0  0999 V2000
    3.4184   13.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266   12.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1410   11.0243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4472   10.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8493   10.2618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4569   10.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8637    8.7619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5879    7.7885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6023    6.2885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2975    5.5123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3063    4.0115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9081    1.0290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2229    1.7881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5280    1.0471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5383   -0.4429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8445   -1.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -1.2119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9183   -0.4610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6250   -1.2207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2589   -2.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8217    1.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1260    1.0654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9048    4.0284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8972    5.5515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1921    6.3087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060    3.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118    3.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917    3.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5408    8.2353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6991    9.1884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7871    6.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    5.8026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2479    9.5367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8415   10.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5899   11.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6866    9.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2793    9.6225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1037    8.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3534    7.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989    6.2352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7820    6.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0383    5.1869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9363    7.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3441    7.1141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  9  8  1  6  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 14 13  1  1  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  1  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  1  0  0  0 
 19 22  1  6  0  0  0 
 16 23  1  6  0  0  0 
 23 24  1  0  0  0  0 
 12 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  9 26  1  0  0  0  0 
 26 27  1  6  0  0  0 
 25 28  1  1  0  0  0 
 11 29  1  1  0  0  0 
 29 30  1  0  0  0  0 
  7 31  1  0  0  0  0 
 31 32  1  1  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 32  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 41 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 43 45  1  0  0  0  0 
 38 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H40O22/c25-1-5(29)9(30)18(7(3-27)42-23-16(37)12(33)13(34)20(46-23)21(39)40)44-24-17(38)14(35)19(8(4-28)43-24)45-22-15(36)11(32)10(31)6(2-26)41-22/h1,5-20,22-24,26-38H,2-4H2,(H,39,40)/t5-,6+,7+,8+,9+,10+,11-,12?,13?,14+,15+,16?,17+,18+,19+,20?,22+,23?,24+/m0/s1

> <InChIKey>
JZERKEUCJVLQSH-QOPZDJOLSA-N

> <SMILES>
O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@@H]([C@@H](O[C@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)[C@H](OC3OC(C(O)=O)C(C(C3O)O)O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H40O22

> <Major_Isotope_Mass>
680.20112292

> <ALogP>
-7.929099999999997

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01205

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Maltotriose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C18H32O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11-,12+,13+,14+,15+,16+,17+,18+/m0/s1

> <Precursor_InChIKey>
RXVWSYJTUUKTEA-CGQAXDJHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
504.1690

$$$$
BTM01206
  CDK     09212211122D

 46 48  0  0  1  0  0  0  0  0999 V2000
   -6.1538    2.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8477    1.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5559    2.2451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5703    3.7450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2497    1.5076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2353    0.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9579    2.2701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9724    3.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3194    4.5325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6440    3.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9393    4.5487    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9302    6.0386    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2266    6.7931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2214    8.2931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9066    9.0522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958   10.5530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1810   11.3069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1666   12.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4943   10.5701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5066    9.0470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8113    8.3067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7856   11.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5915   11.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5809   12.7937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255    6.7906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3102    6.0225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9930    6.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6212    8.2906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2429    3.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5374    4.5643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483    1.5326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6400    2.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3627    0.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9291   -0.7298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0587    3.8719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7525    4.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7381    6.1093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4608    3.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1537    4.5845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8409    3.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8550    2.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636    1.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1821    1.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2013    0.0848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4749    2.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7829    1.6228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  9  8  1  6  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 14 13  1  1  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  1  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  1  0  0  0 
 19 22  1  6  0  0  0 
 16 23  1  6  0  0  0 
 23 24  1  0  0  0  0 
 12 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  9 26  1  0  0  0  0 
 26 27  1  6  0  0  0 
 25 28  1  1  0  0  0 
 11 29  1  1  0  0  0 
 29 30  1  0  0  0  0 
  7 31  1  0  0  0  0 
 31 32  1  6  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 30  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 41 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 43 45  1  0  0  0  0 
 38 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H40O22/c25-1-5(28)9(30)18(6(29)2-26)44-24-17(38)14(35)19(45-23-16(37)11(32)10(31)7(3-27)42-23)8(43-24)4-41-22-15(36)12(33)13(34)20(46-22)21(39)40/h1,5-20,22-24,26-38H,2-4H2,(H,39,40)/t5-,6+,7+,8+,9+,10+,11-,12?,13?,14+,15?,16+,17+,18+,19+,20?,22?,23+,24+/m0/s1

> <InChIKey>
CSCXHZDZGLAZAZ-INGZNTOASA-N

> <SMILES>
O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@@H]([C@@H](O[C@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)COC3OC(C(O)=O)C(C(C3O)O)O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H40O22

> <Major_Isotope_Mass>
680.20112292

> <ALogP>
-7.929099999999997

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01206

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Maltotriose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C18H32O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11-,12+,13+,14+,15+,16+,17+,18+/m0/s1

> <Precursor_InChIKey>
RXVWSYJTUUKTEA-CGQAXDJHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
504.1690

$$$$
BTM01207
  CDK     09212211122D

 46 48  0  0  1  0  0  0  0  0999 V2000
   13.0156   -2.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7136   -3.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4175   -2.7338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4234   -1.2338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1156   -3.4787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1097   -4.9787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8195   -2.7236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8253   -1.2236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5292   -0.4685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2089   -1.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9092   -0.4673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9099    1.0227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6092    1.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119    1.0168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3100   -0.5014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0148   -1.2596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2798   -0.5220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5725   -1.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966    0.9838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0172    1.7544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0078    3.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6023    1.7220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0236   -2.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2710   -3.5172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2103    1.7821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5299    1.0215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8289    1.7716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060    3.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6100   -1.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6095   -2.7169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5175   -3.4685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2214   -2.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5116   -4.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8077   -5.7236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7210    4.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4214    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4202    1.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1229    4.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8224    3.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5029    4.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5038    5.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2056    6.2773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8242    6.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301    7.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1238    5.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4253    6.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  9  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  1  0  0  0 
 14 13  1  1  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  1  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  1  0  0  0 
 19 22  1  6  0  0  0 
 16 23  1  6  0  0  0 
 23 24  1  0  0  0  0 
 12 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  9 26  1  0  0  0  0 
 26 27  1  1  0  0  0 
 25 28  1  6  0  0  0 
 11 29  1  6  0  0  0 
 29 30  1  0  0  0  0 
  7 31  1  0  0  0  0 
 31 32  1  1  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 28  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 41 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 43 45  1  0  0  0  0 
 38 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H40O22/c25-1-5(29)9(31)17(6(30)2-26)43-24-16(38)19(45-23-15(37)12(34)13(35)20(46-23)21(39)40)18(8(4-28)42-24)44-22-14(36)11(33)10(32)7(3-27)41-22/h1,5-20,22-24,26-38H,2-4H2,(H,39,40)/t5-,6+,7+,8+,9+,10+,11-,12?,13?,14+,15?,16+,17+,18+,19+,20?,22+,23?,24+/m0/s1

> <InChIKey>
ARXRFRBBNCEKMP-DKVVOGCDSA-N

> <SMILES>
O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@@H]([C@@H](O[C@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)OC3OC(C(O)=O)C(C(C3O)O)O)CO)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H40O22

> <Major_Isotope_Mass>
680.20112292

> <ALogP>
-7.929099999999997

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01207

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Maltotriose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C18H32O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11-,12+,13+,14+,15+,16+,17+,18+/m0/s1

> <Precursor_InChIKey>
RXVWSYJTUUKTEA-CGQAXDJHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
504.1690

$$$$
BTM01208
  CDK     09212211122D

 46 48  0  0  1  0  0  0  0  0999 V2000
    2.6594   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511   -1.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9367   -0.4676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6305    0.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2285    0.2949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5347   -0.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2141    1.7948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9079    2.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934    4.0322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1982    4.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1894    6.3092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8945    7.0462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8893    8.5462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1857    9.3007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5057    8.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8057    9.3007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8057   10.7907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1068   11.5372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5057   11.5507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1857   10.7907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8871   11.5415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5107   13.0507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1046    8.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4038    9.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    6.2924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5985    4.7692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3036    4.0120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2897    7.0386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4839    7.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7874    6.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5058    2.5573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4914    4.0572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8120    1.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8264    0.3199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178    9.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    8.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0197    9.2735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3144    7.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0132    6.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    4.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2883    4.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2861    2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6081    4.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    4.0189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6032    6.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9017    7.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  9  8  1  6  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 14 13  1  6  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  6  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  6  0  0  0 
 19 22  1  1  0  0  0 
 16 23  1  1  0  0  0 
 23 24  1  0  0  0  0 
 12 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  9 26  1  0  0  0  0 
 26 27  1  6  0  0  0 
 25 28  1  1  0  0  0 
 11 29  1  1  0  0  0 
 29 30  1  0  0  0  0 
  7 31  1  0  0  0  0 
 31 32  1  6  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 27  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 41 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 43 45  1  0  0  0  0 
 38 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H40O22/c25-1-5(29)9(31)17(6(30)2-26)43-24-20(46-23-15(37)12(34)13(35)19(45-23)21(39)40)16(38)18(8(4-28)42-24)44-22-14(36)11(33)10(32)7(3-27)41-22/h1,5-20,22-24,26-38H,2-4H2,(H,39,40)/t5-,6+,7+,8+,9+,10+,11-,12?,13?,14+,15?,16-,17+,18+,19?,20+,22+,23?,24+/m0/s1

> <InChIKey>
KCIXKCDNLARTQC-JNWDSYLGSA-N

> <SMILES>
O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@@H]([C@@H](O[C@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1OC3OC(C(O)=O)C(C(C3O)O)O)O)CO)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H40O22

> <Major_Isotope_Mass>
680.20112292

> <ALogP>
-7.929099999999997

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01208

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Maltotriose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C18H32O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11-,12+,13+,14+,15+,16+,17+,18+/m0/s1

> <Precursor_InChIKey>
RXVWSYJTUUKTEA-CGQAXDJHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
504.1690

$$$$
BTM01209
  CDK     09212211122D

 46 48  0  0  1  0  0  0  0  0999 V2000
   -7.7500   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4583   -1.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4727   -0.4676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7789    0.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1809    0.2949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8747   -0.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1954    1.7948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5015    2.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5160    4.0322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2112    4.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2200    6.3092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5149    7.0462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5201    8.5462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2237    9.3007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9037    8.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6037    9.3007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6037   10.7907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3026   11.5372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9037   11.5507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2237   10.7907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5223   11.5415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8987   13.0507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048    8.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0056    9.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8185    6.2924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8109    4.7692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1058    4.0120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1197    7.0386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9255    7.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6220    6.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9036    2.5573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9180    4.0572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5974    1.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5830    0.3199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8857    4.0215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2876    4.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951    6.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983    7.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933    8.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    9.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927   10.7904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9018    8.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060    9.2635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8882    7.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1824    6.2585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  9  8  1  6  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 14 13  1  6  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  6  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  6  0  0  0 
 19 22  1  1  0  0  0 
 16 23  1  1  0  0  0 
 23 24  1  0  0  0  0 
 12 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  9 26  1  0  0  0  0 
 26 27  1  6  0  0  0 
 25 28  1  1  0  0  0 
 11 29  1  1  0  0  0 
 29 30  1  0  0  0  0 
  7 31  1  0  0  0  0 
 31 32  1  6  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 24  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 41 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 43 45  1  0  0  0  0 
 38 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H40O22/c25-1-5(28)9(30)18(6(29)2-26)44-24-17(38)14(35)19(7(3-27)42-24)45-23-16(37)11(32)10(31)8(43-23)4-41-22-15(36)12(33)13(34)20(46-22)21(39)40/h1,5-20,22-24,26-38H,2-4H2,(H,39,40)/t5-,6+,7+,8+,9+,10+,11-,12?,13?,14+,15?,16+,17+,18+,19+,20?,22?,23+,24+/m0/s1

> <InChIKey>
AOVZTEHPKIYNEX-INGZNTOASA-N

> <SMILES>
O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@@H]([C@@H](O[C@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)COC3OC(C(O)=O)C(C(C3O)O)O)[C@@H]([C@H]1O)O)CO)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H40O22

> <Major_Isotope_Mass>
680.20112292

> <ALogP>
-7.929099999999997

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01209

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Maltotriose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C18H32O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11-,12+,13+,14+,15+,16+,17+,18+/m0/s1

> <Precursor_InChIKey>
RXVWSYJTUUKTEA-CGQAXDJHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
504.1690

$$$$
BTM01210
  CDK     09212211122D

 46 48  0  0  1  0  0  0  0  0999 V2000
  -10.7979    7.4176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0354    6.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5355    6.1403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7980    7.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7730    4.8485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5105    3.5423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2731    4.8629    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5356    6.1691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0357    6.1836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2595    4.8788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587    4.8876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0217    6.1825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4783    6.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2328    4.8913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4828    3.5713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2328    2.2713    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7228    2.2713    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4693    0.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4828    3.5713    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7228    4.8913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4736    6.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9828    3.5663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4826    0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2324   -0.3268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7755    7.4861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2987    7.4785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0559    8.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0293    8.7873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0009    3.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7431    2.2896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5106    3.5712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0107    3.5856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2481    2.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7480    2.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6928   -2.9532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9518   -1.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4518   -1.6386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7108   -0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9696    0.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7285    2.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2185    2.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9780    3.5482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9695    0.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4694    0.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2007   -0.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9384   -1.6713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  9  8  1  6  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 14 13  1  6  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  6  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  6  0  0  0 
 19 22  1  1  0  0  0 
 16 23  1  1  0  0  0 
 23 24  1  0  0  0  0 
 12 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  9 26  1  0  0  0  0 
 26 27  1  6  0  0  0 
 25 28  1  1  0  0  0 
 11 29  1  1  0  0  0 
 29 30  1  0  0  0  0 
  7 31  1  0  0  0  0 
 31 32  1  6  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 22  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 41 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 43 45  1  0  0  0  0 
 38 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H40O22/c25-1-5(29)9(31)17(6(30)2-26)43-22-15(37)13(35)18(8(4-28)42-22)44-24-16(38)19(10(32)7(3-27)41-24)45-23-14(36)11(33)12(34)20(46-23)21(39)40/h1,5-20,22-24,26-38H,2-4H2,(H,39,40)/t5-,6+,7+,8+,9+,10+,11?,12?,13+,14?,15+,16+,17+,18+,19-,20?,22+,23?,24+/m0/s1

> <InChIKey>
BYTJAHYSBDJWMW-AXPIQVFVSA-N

> <SMILES>
O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@@H]([C@@H](O[C@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)OC3OC(C(O)=O)C(C(C3O)O)O)CO)[C@@H]([C@H]1O)O)CO)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H40O22

> <Major_Isotope_Mass>
680.20112292

> <ALogP>
-7.929099999999997

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01210

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Maltotriose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C18H32O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11-,12+,13+,14+,15+,16+,17+,18+/m0/s1

> <Precursor_InChIKey>
RXVWSYJTUUKTEA-CGQAXDJHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
504.1690

$$$$
BTM01211
  CDK     09212211122D

 46 48  0  0  1  0  0  0  0  0999 V2000
   -9.4937    6.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7312    4.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2313    4.8181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4938    6.1243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4689    3.5263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2063    2.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9689    3.5408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2315    4.8470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7315    4.8614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9553    3.5566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545    3.5654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2825    4.8603    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7825    4.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370    3.5691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7870    2.2491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370    0.9491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0270    0.9491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7735   -0.3520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7870    2.2491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0270    3.5691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7778    4.8677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2870    2.2441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -0.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5366   -1.6490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714    6.1639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9945    6.1563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7517    7.4512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2749    7.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3033    2.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389    0.9674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2065    2.2490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7065    2.2634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9439    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4439    0.9284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7859    2.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2860    2.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5305    0.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5414    3.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0406    3.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2778    4.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0280    6.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2840    7.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5511    6.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3107    7.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917    4.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7916    4.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  9  8  1  6  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 14 13  1  6  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  6  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  6  0  0  0 
 19 22  1  1  0  0  0 
 16 23  1  1  0  0  0 
 23 24  1  0  0  0  0 
 12 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  9 26  1  0  0  0  0 
 26 27  1  6  0  0  0 
 25 28  1  1  0  0  0 
 11 29  1  1  0  0  0 
 29 30  1  0  0  0  0 
  7 31  1  0  0  0  0 
 31 32  1  6  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 21  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 41 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 43 45  1  0  0  0  0 
 38 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H40O22/c25-1-5(29)9(31)17(6(30)2-26)43-22-16(38)14(36)18(8(4-28)42-22)44-24-20(12(34)10(32)7(3-27)41-24)46-23-15(37)11(33)13(35)19(45-23)21(39)40/h1,5-20,22-24,26-38H,2-4H2,(H,39,40)/t5-,6+,7+,8+,9+,10+,11?,12-,13?,14+,15?,16+,17+,18+,19?,20+,22+,23?,24+/m0/s1

> <InChIKey>
HCANVMDJKOPVFP-BVSZBNCRSA-N

> <SMILES>
O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@@H]([C@@H](O[C@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2OC3OC(C(O)=O)C(C(C3O)O)O)O)CO)[C@@H]([C@H]1O)O)CO)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H40O22

> <Major_Isotope_Mass>
680.20112292

> <ALogP>
-7.929099999999997

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01211

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Maltotriose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C18H32O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11-,12+,13+,14+,15+,16+,17+,18+/m0/s1

> <Precursor_InChIKey>
RXVWSYJTUUKTEA-CGQAXDJHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
504.1690

$$$$
BTM01212
  CDK     09212211122D

 46 48  0  0  1  0  0  0  0  0999 V2000
   -8.7683    1.8941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7735    3.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4770    4.1486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1754    3.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4822    5.6486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7838    6.3941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1858    6.4030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8841    5.6575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5877    6.4120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5877    7.9302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2934    8.6900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9979    7.9539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2939    8.7164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    7.9789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6199    6.4608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240    5.7180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2098    6.4710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5114    5.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087    7.9768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8858    8.7318    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8775   10.2318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5056    8.7305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9330    4.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366    3.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793    6.4482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2922    5.6759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2809    4.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3273    5.7115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3040   10.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6083   10.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1909    7.9030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8945    8.6575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4925    8.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7890    7.8941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3853   11.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0916   10.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7873   10.9987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1022    8.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8079    7.9981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8079    6.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1033    5.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1146    4.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4162    6.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7229    5.7794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3976    8.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6894    8.7843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  9  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  1  0  0  0 
 14 13  1  6  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  6  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  6  0  0  0 
 19 22  1  1  0  0  0 
 16 23  1  1  0  0  0 
 23 24  1  0  0  0  0 
 12 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  9 26  1  0  0  0  0 
 26 27  1  1  0  0  0 
 25 28  1  6  0  0  0 
 11 29  1  6  0  0  0 
 29 30  1  0  0  0  0 
  7 31  1  0  0  0  0 
 31 32  1  1  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 18  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 41 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 43 45  1  0  0  0  0 
 38 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H40O22/c25-1-5(29)9(31)17(6(30)2-26)43-22-15(37)12(34)18(7(3-27)41-22)44-23-16(38)13(35)19(8(4-28)42-23)45-24-14(36)10(32)11(33)20(46-24)21(39)40/h1,5-20,22-24,26-38H,2-4H2,(H,39,40)/t5-,6+,7+,8+,9+,10?,11?,12+,13+,14?,15+,16+,17+,18+,19+,20?,22+,23+,24?/m0/s1

> <InChIKey>
APXGIVOQMRFXGW-KUEYVPCNSA-N

> <SMILES>
O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@@H]([C@@H](O[C@H]2O[C@@H]([C@@H](OC3OC(C(O)=O)C(C(C3O)O)O)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H40O22

> <Major_Isotope_Mass>
680.20112292

> <ALogP>
-7.929099999999997

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01212

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Maltotriose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C18H32O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11-,12+,13+,14+,15+,16+,17+,18+/m0/s1

> <Precursor_InChIKey>
RXVWSYJTUUKTEA-CGQAXDJHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
504.1690

$$$$
BTM01213
  CDK     09212211122D

 46 48  0  0  1  0  0  0  0  0999 V2000
    6.5113   -0.4621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2149   -1.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9132   -0.4710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6168   -1.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9081    1.0290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2045    1.7834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5061    1.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8026    1.7924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8026    3.3106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0969    4.0704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3924    3.3343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6841    4.0968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9903    3.3593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0102    1.8412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3143    1.0984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6000    1.8514    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9017    1.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5989    3.3572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2761    4.1123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2677    5.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8958    4.1109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233   -0.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6268   -1.1437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4109    1.8286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0981    1.0563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1093   -0.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7176    1.0919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863    5.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3800    6.3295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    3.2834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8977    4.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4958    4.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4906    5.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2674   -3.5171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263   -2.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306   -3.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157   -1.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.4982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145    1.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    3.2560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984    0.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6050    1.7205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798   -0.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5716   -1.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  9  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  1  0  0  0 
 14 13  1  6  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  6  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  6  0  0  0 
 19 22  1  1  0  0  0 
 16 23  1  1  0  0  0 
 23 24  1  0  0  0  0 
 12 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  9 26  1  0  0  0  0 
 26 27  1  1  0  0  0 
 25 28  1  6  0  0  0 
 11 29  1  6  0  0  0 
 29 30  1  0  0  0  0 
  7 31  1  0  0  0  0 
 31 32  1  6  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40  6  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 41 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 43 45  1  0  0  0  0 
 38 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H40O22/c25-1-5(29)17(18(6(30)2-26)44-24-15(37)11(33)12(34)20(46-24)21(39)40)43-23-16(38)13(35)19(8(4-28)42-23)45-22-14(36)10(32)9(31)7(3-27)41-22/h2,5-20,22-25,27-38H,1,3-4H2,(H,39,40)/t5-,6+,7-,8-,9-,10+,11?,12?,13-,14-,15?,16-,17-,18-,19-,20?,22-,23-,24?/m1/s1

> <InChIKey>
DVJQSRYDJYONBF-UUKHALBFSA-N

> <SMILES>
O=C[C@H](O)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@H](O[C@H]2O[C@@H]([C@@H](O[C@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)O)CO)[C@@H]([C@H]2O)O)CO)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H40O22

> <Major_Isotope_Mass>
680.20112292

> <ALogP>
-7.929099999999997

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01213

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Maltotriose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C18H32O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11-,12+,13+,14+,15+,16+,17+,18+/m0/s1

> <Precursor_InChIKey>
RXVWSYJTUUKTEA-CGQAXDJHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
504.1690

$$$$
BTM01214
  CDK     09212211122D

 46 48  0  0  1  0  0  0  0  0999 V2000
   -0.0153    6.2724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3117    5.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065    4.0180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6030    3.2635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049    3.2725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0003    1.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2915    4.0269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2863    5.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828    6.2814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9028    5.5314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2028    6.2814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2028    7.7714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5038    8.5179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5079   10.0179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1978   10.7851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1963   12.2859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4861   13.0319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4809   14.5318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7948   12.2870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7978   10.7638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0978   10.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0908   13.0422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8965   13.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8952   14.5347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9028    8.5314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5828    7.7714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2842    8.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9077   10.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5017    5.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8009    6.2810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5931    3.2814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5983    1.7814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1912    3.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5133    8.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2144    7.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9152    8.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2146    6.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9151    5.5272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046    4.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1950    3.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1959    1.7640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5132    4.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8147    3.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5050    5.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8020    6.2865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  9  8  1  6  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 14 13  1  1  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  1  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  1  0  0  0 
 19 22  1  6  0  0  0 
 16 23  1  6  0  0  0 
 23 24  1  0  0  0  0 
 12 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  9 26  1  0  0  0  0 
 26 27  1  6  0  0  0 
 25 28  1  1  0  0  0 
 11 29  1  1  0  0  0 
 29 30  1  0  0  0  0 
  7 31  1  0  0  0  0 
 31 32  1  1  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40  4  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 41 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 43 45  1  0  0  0  0 
 38 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H40O22/c25-1-5(29)18(10(31)7(3-27)42-23-16(37)12(33)13(34)20(46-23)21(39)40)44-24-17(38)14(35)19(8(4-28)43-24)45-22-15(36)11(32)9(30)6(2-26)41-22/h3,5-20,22-26,28-38H,1-2,4H2,(H,39,40)/t5-,6-,7+,8-,9-,10-,11+,12?,13?,14-,15-,16?,17-,18-,19-,20?,22-,23?,24-/m1/s1

> <InChIKey>
CGANLOQHSVGEJC-BKXLDTBNSA-N

> <SMILES>
O=C[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@@H](O)[C@H](O[C@H]2O[C@@H]([C@@H](O[C@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)O)CO)[C@@H]([C@H]2O)O)CO)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H40O22

> <Major_Isotope_Mass>
680.20112292

> <ALogP>
-7.929099999999997

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01214

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Maltotriose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C18H32O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11-,12+,13+,14+,15+,16+,17+,18+/m0/s1

> <Precursor_InChIKey>
RXVWSYJTUUKTEA-CGQAXDJHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
504.1690

$$$$
BTM01215
  CDK     09212211122D

 38 39  0  0  1  0  0  0  0  0999 V2000
   -4.2844    7.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7845    7.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0220    5.9219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7595    4.6157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5221    5.9363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2403    4.6446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2154    7.2425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7153    7.2569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777    5.9652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7359    4.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4939    3.3452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9839    3.3544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7384    2.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2383    2.0631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9974    3.3779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4982    3.3888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2521    2.1036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7521    2.1180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5153    0.7903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9922    0.7779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2520   -0.5267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2786   -0.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2390    4.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7390    4.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358    4.6591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9677    5.9744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7105    7.2776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2358    4.6634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7517    2.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095    0.7472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5471    8.5343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1904    9.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470    8.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8095    9.8116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0719   11.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3094    9.7972    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0348    8.3225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7140    9.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  9  8  1  6  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 14 13  1  1  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  1  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  1  0  0  0 
 19 22  1  6  0  0  0 
 16 23  1  6  0  0  0 
 23 24  1  0  0  0  0 
 12 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  9 26  1  0  0  0  0 
 26 27  1  6  0  0  0 
 25 28  1  1  0  0  0 
 11 29  1  1  0  0  0 
 29 30  1  0  0  0  0 
  7 31  1  0  0  0  0 
 31 32  1  1  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  2  0  0  0  0 
 36 34  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H32O19S/c19-1-5(22)9(24)15(6(23)4-33-38(30,31)32)36-18-14(29)12(27)16(8(3-21)35-18)37-17-13(28)11(26)10(25)7(2-20)34-17/h1,5-18,20-29H,2-4H2,(H,30,31,32)/t5-,6+,7+,8+,9+,10+,11-,12+,13+,14+,15+,16+,17+,18+/m0/s1

> <InChIKey>
KSEWFIXPAFDZKN-CGQAXDJHSA-N

> <SMILES>
O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@@H]([C@@H](O[C@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)[C@H](O)COS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H32O19S

> <Major_Isotope_Mass>
584.1258498039999

> <ALogP>
-6.333199999999997

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01215

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Maltotriose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C18H32O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11-,12+,13+,14+,15+,16+,17+,18+/m0/s1

> <Precursor_InChIKey>
RXVWSYJTUUKTEA-CGQAXDJHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
504.1690

$$$$
BTM01216
  CDK     09212211122D

 38 39  0  0  1  0  0  0  0  0999 V2000
   -7.2414    8.3477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4789    7.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9790    7.0704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2415    8.3766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2165    5.7786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9540    4.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7166    5.7931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9791    7.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4792    7.1137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2970    5.8089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7978    5.8177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5348    7.1127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0348    7.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7893    5.8214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0393    4.5014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7893    3.2014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2793    3.2014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0258    1.9003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393    4.5014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2793    5.8214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0301    7.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5393    4.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0391    1.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7889    0.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7810    8.4162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2578    8.4086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4994    9.7035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5272    9.7174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5556    4.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8134    3.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9541    4.5013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4542    4.5157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6916    3.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1915    3.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8290    0.6217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712    1.9252    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7261    0.9679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7145    2.8962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  9  8  1  6  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 14 13  1  6  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  6  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  6  0  0  0 
 19 22  1  1  0  0  0 
 16 23  1  1  0  0  0 
 23 24  1  0  0  0  0 
 12 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  9 26  1  0  0  0  0 
 26 27  1  6  0  0  0 
 25 28  1  1  0  0  0 
 11 29  1  1  0  0  0 
 29 30  1  0  0  0  0 
  7 31  1  0  0  0  0 
 31 32  1  6  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  2  0  0  0  0 
 36 30  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H32O19S/c19-1-5(22)9(24)15(6(23)2-20)36-18-14(29)12(27)16(8(35-18)4-33-38(30,31)32)37-17-13(28)11(26)10(25)7(3-21)34-17/h1,5-18,20-29H,2-4H2,(H,30,31,32)/t5-,6+,7+,8+,9+,10+,11-,12+,13+,14+,15+,16+,17+,18+/m0/s1

> <InChIKey>
RWKAEODTWSBDSR-CGQAXDJHSA-N

> <SMILES>
O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@@H]([C@@H](O[C@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)COS(O)(=O)=O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H32O19S

> <Major_Isotope_Mass>
584.1258498039999

> <ALogP>
-6.333199999999997

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01216

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Maltotriose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C18H32O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11-,12+,13+,14+,15+,16+,17+,18+/m0/s1

> <Precursor_InChIKey>
RXVWSYJTUUKTEA-CGQAXDJHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
504.1690

$$$$
BTM01217
  CDK     09212211122D

 38 39  0  0  1  0  0  0  0  0999 V2000
    3.8363   13.0507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446   12.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5590   10.7883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8652   10.0508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2672   10.0259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0389   10.7633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2817    8.5259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5879    7.7885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6023    6.2885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2975    5.5123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3063    4.0115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9081    1.0290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2229    1.7881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5280    1.0471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5383   -0.4429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8445   -1.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -1.2119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9183   -0.4610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6250   -1.2207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2589   -2.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8217    1.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1260    1.0654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9048    4.0284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8972    5.5515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1921    6.3087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060    3.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118    3.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0208    1.7537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0101    7.7635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0043    6.2635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3163    8.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3307   10.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7240    1.0838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4197    1.8246    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4474    2.9668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3758    2.9804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  9  8  1  6  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 14 13  1  1  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  1  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  1  0  0  0 
 19 22  1  6  0  0  0 
 16 23  1  6  0  0  0 
 23 24  1  0  0  0  0 
 12 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  9 26  1  0  0  0  0 
 26 27  1  6  0  0  0 
 25 28  1  1  0  0  0 
 11 29  1  1  0  0  0 
 29 30  1  0  0  0  0 
  7 31  1  0  0  0  0 
 31 32  1  6  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  2  0  0  0  0 
 36 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H32O19S/c19-1-5(22)9(24)15(6(23)2-20)36-18-14(29)12(27)16(7(3-21)34-18)37-17-13(28)11(26)10(25)8(35-17)4-33-38(30,31)32/h1,5-18,20-29H,2-4H2,(H,30,31,32)/t5-,6+,7+,8+,9+,10+,11-,12+,13+,14+,15+,16+,17+,18+/m0/s1

> <InChIKey>
FGNNYTSHYACEPK-CGQAXDJHSA-N

> <SMILES>
O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@@H]([C@@H](O[C@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)COS(O)(=O)=O)[C@@H]([C@H]1O)O)CO)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H32O19S

> <Major_Isotope_Mass>
584.1258498039999

> <ALogP>
-6.333199999999997

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01217

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Maltotriose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C18H32O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11-,12+,13+,14+,15+,16+,17+,18+/m0/s1

> <Precursor_InChIKey>
RXVWSYJTUUKTEA-CGQAXDJHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
504.1690

$$$$
BTM01218
  CDK     09212211122D

 23 24  0  0  1  0  0  0  0  0999 V2000
   -3.9081    0.2529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -1.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3152    1.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -0.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885    0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5901   -0.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948   -1.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2979   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037   -1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    2.5159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    1.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    0.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    1.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    4.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    4.7571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    4.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    6.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    4.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    4.7528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  6 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  5  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H16O9/c15-7-8(16)11(13(20)21)23-14(9(7)17)22-10(12(18)19)6-4-2-1-3-5-6/h1-5,7-11,14-17H,(H,18,19)(H,20,21)/t7?,8?,9?,10-,11?,14?/m1/s1

> <InChIKey>
HRUIEWNTPTVCCA-KCFQFLLVSA-N

> <SMILES>
O=C(O)[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)C2=CC=CC=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H16O9

> <Major_Isotope_Mass>
328.079432092

> <ALogP>
-0.8276999999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01218

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Mandelic acid

> <Precursor_SMILES>
OC(C(O)=O)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m1/s1

> <Precursor_InChIKey>
IWYDHOAUDWTVEP-SSDOTTSWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
152.0473

$$$$
BTM01219
  CDK     09212211122D

 23 24  0  0  1  0  0  0  0  0999 V2000
   -0.6518    2.9056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570    4.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6395    5.1601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9586    5.1511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9638    6.6511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2550    4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2494    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5458    2.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8479    2.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8536    4.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571    5.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411    4.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9516    2.8964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2511    2.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5415    2.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8385    2.1371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5497    4.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8512    5.1421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2315    5.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2324    6.6596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2509    0.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5498   -0.1046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9517   -0.1042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  6 11  1  0  0  0  0 
 12  3  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H16O9/c15-7(6-4-2-1-3-5-6)13(21)23-14-10(18)8(16)9(17)11(22-14)12(19)20/h1-5,7-11,14-18H,(H,19,20)/t7-,8?,9?,10?,11?,14?/m1/s1

> <InChIKey>
SWHDZVAWSQWRRI-FFFVOOHMSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)[C@H](O)C2=CC=CC=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H16O9

> <Major_Isotope_Mass>
328.079432092

> <ALogP>
-0.9852000000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01219

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Mandelic acid

> <Precursor_SMILES>
OC(C(O)=O)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m1/s1

> <Precursor_InChIKey>
IWYDHOAUDWTVEP-SSDOTTSWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
152.0473

$$$$
BTM01220
  CDK     09212211122D

 15 15  0  0  1  0  0  0  0  0999 V2000
    1.6630    0.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6630    1.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9620    2.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3639    2.3599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3639    3.8599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351    1.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346    0.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337   -0.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5332    0.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5337    1.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2346    2.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6630    6.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6630    4.6099    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760    3.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1402    4.8704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  6 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13  5  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H8O6S/c9-8(10)7(14-15(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H,9,10)(H,11,12,13)/t7-/m1/s1

> <InChIKey>
HTJHXKPVAJSPPA-SSDOTTSWSA-N

> <SMILES>
O=C(O)[C@H](OS(O)(=O)=O)C1=CC=CC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H8O6S

> <Major_Isotope_Mass>
232.00415897599999

> <ALogP>
0.7681999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01220

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Mandelic acid

> <Precursor_SMILES>
OC(C(O)=O)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m1/s1

> <Precursor_InChIKey>
IWYDHOAUDWTVEP-SSDOTTSWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
152.0473

$$$$
BTM01221
  CDK     09212211122D

 15 15  0  0  1  0  0  0  0  0999 V2000
   -1.6236    1.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6236    3.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3245    3.8821    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3245    5.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9745    3.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740    3.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731    3.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5726    1.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2731    0.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9740    1.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8197    3.1321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5207    3.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5207    5.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2216    3.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9226    3.8821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H11NO4/c12-8(13)6-11-10(15)9(14)7-4-2-1-3-5-7/h1-5,9,14H,6H2,(H,11,15)(H,12,13)/t9-/m1/s1

> <InChIKey>
VGESWOJCBKUQFH-SECBINFHSA-N

> <SMILES>
O=C([C@H](O)C1=CC=CC=C1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H11NO4

> <Major_Isotope_Mass>
209.06880783199998

> <ALogP>
-0.019600000000000062

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01221

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Mandelic acid

> <Precursor_SMILES>
OC(C(O)=O)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m1/s1

> <Precursor_InChIKey>
IWYDHOAUDWTVEP-SSDOTTSWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
152.0473

$$$$
BTM01222
  CDK     09212211122D

 46 51  0  0  1  0  0  0  0  0999 V2000
   -1.5310   -4.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300   -4.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1290   -4.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300   -2.5900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8300   -1.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5300   -0.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5300    1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600    1.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3600    1.9100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6600    1.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9600    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9600    3.4100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2589    4.1602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6600    4.1600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3600    3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6600    5.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4727    0.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4372    2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6600   -0.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600   -1.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600   -0.3400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2400   -1.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0589   -1.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400   -2.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5300   -3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386    0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611    2.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300   -0.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4300   -1.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9427    0.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9072   -1.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4300   -2.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300   -3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1771    6.3916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8753    5.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8699    4.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5790    6.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2764    5.6554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9590    6.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9642    7.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    8.6552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2868    8.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2969   10.1554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5842    7.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8878    8.6329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  9  8  1  6  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 16  1  0  0  0  0 
 15 17  1  1  0  0  0 
 12 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 11 20  1  6  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23  6  1  0  0  0  0 
 23 24  1  1  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  4 26  1  0  0  0  0 
 22 27  1  6  0  0  0 
 10 28  1  6  0  0  0 
  5 29  1  1  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 30 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
  4 34  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 17  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 41 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 43 45  1  0  0  0  0 
 38 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C36H56O10/c1-31(2)12-14-36(30(43)44)15-13-34(6)18(19(36)16-31)8-9-22-33(5)17-20(27(40)32(3,4)21(33)10-11-35(22,34)7)45-29-25(39)23(37)24(38)26(46-29)28(41)42/h8,19-27,29,37-40H,9-17H2,1-7H3,(H,41,42)(H,43,44)/t19-,20+,21-,22+,23?,24?,25?,26?,27-,29?,33-,34+,35+,36-/m0/s1

> <InChIKey>
KDRZDASBHRSZOO-KUZLBDIWSA-N

> <SMILES>
O=C(O)[C@]12[C@H](C3=CC[C@@H]4[C@@]5([C@H](C([C@@H](O)[C@@H](C5)OC6OC(C(O)=O)C(C(C6O)O)O)(C)C)CC[C@]4([C@]3(C)CC1)C)C)CC(C)(C)CC2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C36H56O10

> <Major_Isotope_Mass>
648.387347992

> <ALogP>
0.26240000000000346

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01222

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Maslinic acid

> <Precursor_SMILES>
[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@@H](O)[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O

> <Precursor_InChI>
InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23-,27-,28+,29+,30-/m0/s1

> <Precursor_InChIKey>
MDZKJHQSJHYOHJ-LLICELPBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
472.3552

$$$$
BTM01223
  CDK     09212211122D

 46 51  0  0  1  0  0  0  0  0999 V2000
   14.0517   -4.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3505   -4.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6498   -4.8367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3500   -2.5871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3495   -1.0871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0493   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0488    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7586    1.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4588    1.1617    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1586    1.9112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8588    1.1608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5586    1.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5581    3.4104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2589    4.1602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8578    4.1608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1581    3.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8574    5.6608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0463    0.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812    2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8593   -0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1595   -1.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4593   -0.3383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7595   -1.0879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4608   -1.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7600   -2.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0502   -3.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7576    0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4572    2.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6493   -0.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9495   -1.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4618    0.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4268   -1.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9500   -2.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6502   -3.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8829   10.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8778    8.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1742    7.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5761    7.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5707    6.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2587    5.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9708    6.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6688    5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9776    7.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6835    8.6912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2882    8.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2972   10.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  9  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  1  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 16  1  0  0  0  0 
 15 17  1  6  0  0  0 
 12 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 11 20  1  1  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23  6  1  0  0  0  0 
 23 24  1  6  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  4 26  1  0  0  0  0 
 22 27  1  1  0  0  0 
 10 28  1  1  0  0  0 
  5 29  1  6  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 30 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
  4 34  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 14  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 41 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 43 45  1  0  0  0  0 
 38 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C36H56O10/c1-31(2)12-14-36(30(43)44)15-13-34(6)18(19(36)16-31)8-9-22-33(5)17-20(37)27(32(3,4)21(33)10-11-35(22,34)7)46-29-25(40)23(38)24(39)26(45-29)28(41)42/h8,19-27,29,37-40H,9-17H2,1-7H3,(H,41,42)(H,43,44)/t19-,20+,21-,22+,23?,24?,25?,26?,27-,29?,33-,34+,35+,36-/m0/s1

> <InChIKey>
NERHQGKEBFWBNZ-KUZLBDIWSA-N

> <SMILES>
O=C(O)[C@]12[C@H](C3=CC[C@@H]4[C@@]5([C@H](C([C@@H](OC6OC(C(O)=O)C(C(C6O)O)O)[C@@H](C5)O)(C)C)CC[C@]4([C@]3(C)CC1)C)C)CC(C)(C)CC2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C36H56O10

> <Major_Isotope_Mass>
648.387347992

> <ALogP>
0.26240000000000346

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01223

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Maslinic acid

> <Precursor_SMILES>
[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@@H](O)[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O

> <Precursor_InChI>
InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23-,27-,28+,29+,30-/m0/s1

> <Precursor_InChIKey>
MDZKJHQSJHYOHJ-LLICELPBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
472.3552

$$$$
BTM01224
  CDK     09212211122D

 46 51  0  0  1  0  0  0  0  0999 V2000
   -1.5310   -4.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300   -4.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1290   -4.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300   -2.5900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8300   -1.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5300   -0.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5300    1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600    1.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3600    1.9100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6600    1.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9600    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9600    3.4100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2589    4.1602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6600    4.1600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3600    3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6600    5.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4727    0.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4372    2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6600   -0.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600   -1.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600   -0.3400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2400   -1.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0589   -1.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400   -2.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5300   -3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386    0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611    2.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300   -0.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4300   -1.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9427    0.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9072   -1.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4300   -2.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300   -3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1290   -6.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4412   -7.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4469   -8.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1591   -9.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1683  -10.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8483   -8.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5544   -9.3714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8412   -7.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392   -6.3447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7486   -9.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7540  -10.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0449   -8.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  9  8  1  6  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 16  1  0  0  0  0 
 15 17  1  1  0  0  0 
 12 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 11 20  1  6  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23  6  1  0  0  0  0 
 23 24  1  1  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  4 26  1  0  0  0  0 
 22 27  1  6  0  0  0 
 10 28  1  6  0  0  0 
  5 29  1  1  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 30 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
  4 34  1  0  0  0  0 
 35  3  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 38 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 40 42  1  0  0  0  0 
 35 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 37 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 44 46  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C36H56O10/c1-31(2)12-14-36(30(44)46-29-25(40)23(38)24(39)26(45-29)28(42)43)15-13-34(6)18(19(36)16-31)8-9-22-33(5)17-20(37)27(41)32(3,4)21(33)10-11-35(22,34)7/h8,19-27,29,37-41H,9-17H2,1-7H3,(H,42,43)/t19-,20+,21-,22+,23?,24?,25?,26?,27-,29?,33-,34+,35+,36-/m0/s1

> <InChIKey>
PAYSAHGQOGCOTC-KUZLBDIWSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)[C@]23[C@H](C4=CC[C@@H]5[C@@]6([C@H](C([C@@H](O)[C@@H](C6)O)(C)C)CC[C@]5([C@]4(C)CC2)C)C)CC(C)(C)CC3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C36H56O10

> <Major_Isotope_Mass>
648.387347992

> <ALogP>
0.1049000000000034

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01224

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Maslinic acid

> <Precursor_SMILES>
[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@@H](O)[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O

> <Precursor_InChI>
InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23-,27-,28+,29+,30-/m0/s1

> <Precursor_InChIKey>
MDZKJHQSJHYOHJ-LLICELPBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
472.3552

$$$$
BTM01225
  CDK     09212211122D

 38 42  0  0  1  0  0  0  0  0999 V2000
   -1.5310   -4.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300   -4.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1290   -4.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300   -2.5900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8300   -1.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5300   -0.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5300    1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600    1.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3600    1.9100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6600    1.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9600    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9600    3.4100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2589    4.1602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6600    4.1600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3600    3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6600    5.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4727    0.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4372    2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6600   -0.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600   -1.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600   -0.3400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2400   -1.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0589   -1.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400   -2.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5300   -3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386    0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611    2.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300   -0.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4300   -1.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9427    0.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9072   -1.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4300   -2.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300   -3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9590    7.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9590    6.4100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4721    5.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4362    6.6705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  9  8  1  6  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 16  1  0  0  0  0 
 15 17  1  1  0  0  0 
 12 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 11 20  1  6  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23  6  1  0  0  0  0 
 23 24  1  1  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  4 26  1  0  0  0  0 
 22 27  1  6  0  0  0 
 10 28  1  6  0  0  0 
  5 29  1  1  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 30 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
  4 34  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  2  0  0  0  0 
 36 17  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C30H48O7S/c1-25(2)12-14-30(24(32)33)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(37-38(34,35)36)23(31)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31H,9-17H2,1-7H3,(H,32,33)(H,34,35,36)/t19-,20+,21-,22+,23-,27-,28+,29+,30-/m0/s1

> <InChIKey>
WTDWDDDRZHEWDS-LLICELPBSA-N

> <SMILES>
O=C(O)[C@]12[C@H](C3=CC[C@@H]4[C@@]5([C@H](C([C@@H](O)[C@@H](C5)OS(O)(=O)=O)(C)C)CC[C@]4([C@]3(C)CC1)C)C)CC(C)(C)CC2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C30H48O7S

> <Major_Isotope_Mass>
552.312074876

> <ALogP>
1.8582999999999976

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01225

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Maslinic acid

> <Precursor_SMILES>
[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@@H](O)[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O

> <Precursor_InChI>
InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23-,27-,28+,29+,30-/m0/s1

> <Precursor_InChIKey>
MDZKJHQSJHYOHJ-LLICELPBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
472.3552

$$$$
BTM01226
  CDK     09212211122D

 38 42  0  0  1  0  0  0  0  0999 V2000
   -1.5310   -4.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300   -4.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1290   -4.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300   -2.5900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8300   -1.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5300   -0.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5300    1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600    1.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3600    1.9100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6600    1.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9600    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9600    3.4100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2589    4.1602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6600    4.1600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3600    3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6600    5.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4727    0.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4372    2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6600   -0.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600   -1.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600   -0.3400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2400   -1.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0589   -1.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400   -2.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5300   -3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386    0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611    2.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300   -0.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4300   -1.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9427    0.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9072   -1.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4300   -2.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300   -3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5576    6.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2587    5.6602    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    7.0697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7815    5.3995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  9  8  1  6  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 16  1  0  0  0  0 
 15 17  1  1  0  0  0 
 12 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 11 20  1  6  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23  6  1  0  0  0  0 
 23 24  1  1  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  4 26  1  0  0  0  0 
 22 27  1  6  0  0  0 
 10 28  1  6  0  0  0 
  5 29  1  1  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 30 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
  4 34  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  2  0  0  0  0 
 36 14  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C30H48O7S/c1-25(2)12-14-30(24(32)33)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(37-38(34,35)36)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31H,9-17H2,1-7H3,(H,32,33)(H,34,35,36)/t19-,20+,21-,22+,23-,27-,28+,29+,30-/m0/s1

> <InChIKey>
UONCDRMIRGVOHL-LLICELPBSA-N

> <SMILES>
O=C(O)[C@]12[C@H](C3=CC[C@@H]4[C@@]5([C@H](C([C@@H](OS(O)(=O)=O)[C@@H](C5)O)(C)C)CC[C@]4([C@]3(C)CC1)C)C)CC(C)(C)CC2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C30H48O7S

> <Major_Isotope_Mass>
552.312074876

> <ALogP>
1.8582999999999976

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01226

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Maslinic acid

> <Precursor_SMILES>
[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@@H](O)[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O

> <Precursor_InChI>
InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23-,27-,28+,29+,30-/m0/s1

> <Precursor_InChIKey>
MDZKJHQSJHYOHJ-LLICELPBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
472.3552

$$$$
BTM01227
  CDK     09212211122D

 38 42  0  0  1  0  0  0  0  0999 V2000
   -1.5310   -4.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300   -4.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300   -2.5900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8300   -1.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5300   -0.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5300    1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600    1.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3600    1.9100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6600    1.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9600    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9600    3.4100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2589    4.1602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6600    4.1600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3600    3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6600    5.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4727    0.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4372    2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6600   -0.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600   -1.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600   -0.3400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2400   -1.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0589   -1.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400   -2.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5300   -3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386    0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611    2.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300   -0.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4300   -1.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9427    0.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9072   -1.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4300   -2.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300   -3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4281   -8.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4281   -7.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7271   -6.3400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1290   -6.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1290   -4.8400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  6  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  8  7  1  6  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 14 16  1  1  0  0  0 
 11 17  1  0  0  0  0 
 11 18  1  0  0  0  0 
 10 19  1  6  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
  8 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22  5  1  0  0  0  0 
 22 23  1  1  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  3 25  1  0  0  0  0 
 21 26  1  6  0  0  0 
  9 27  1  6  0  0  0 
  4 28  1  1  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 29 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
  3 33  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  2  0  0  0  0 
 35 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C32H51NO5/c1-27(2)12-14-32(26(38)33-18-24(35)36)15-13-30(6)19(20(32)16-27)8-9-23-29(5)17-21(34)25(37)28(3,4)22(29)10-11-31(23,30)7/h8,20-23,25,34,37H,9-18H2,1-7H3,(H,33,38)(H,35,36)/t20-,21+,22-,23+,25-,29-,30+,31+,32-/m0/s1

> <InChIKey>
HJXUZGDCVKBQDX-XCKMVBSPSA-N

> <SMILES>
O=C([C@]12[C@H](C3=CC[C@@H]4[C@@]5([C@H](C([C@@H](O)[C@@H](C5)O)(C)C)CC[C@]4([C@]3(C)CC1)C)C)CC(C)(C)CC2)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C32H51NO5

> <Major_Isotope_Mass>
529.376723732

> <ALogP>
1.0705

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01227

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Maslinic acid

> <Precursor_SMILES>
[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@@H](O)[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O

> <Precursor_InChI>
InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23-,27-,28+,29+,30-/m0/s1

> <Precursor_InChIKey>
MDZKJHQSJHYOHJ-LLICELPBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
472.3552

$$$$
BTM01228
  CDK     09212211122D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -3.8781   -1.2400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8778   -2.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2792    3.2602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2792    1.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5792    1.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8781    1.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5792   -0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2792   -1.2398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0208   -0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0208    1.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198    1.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198   -1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6189   -0.4902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195   -2.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  4 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  2  0  0  0  0 
  7  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H12O6S/c1-14-7-4(10)2(8)3(9)5(13-7)6(11)12/h2-5,7-10H,1H3,(H,11,12)

> <InChIKey>
CKAAHCBAWAIEFK-UHFFFAOYSA-N

> <SMILES>
S(C)C1C(C(O)C(C(O1)C(O)=O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H12O6S

> <Major_Isotope_Mass>
224.03545910399998

> <ALogP>
-1.2579999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01228

> <Reaction>
Thiol glucuronidation

> <Reaction_ID>
BTMR0179

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Methanethiol

> <Precursor_SMILES>
CS

> <Precursor_InChI>
InChI=1S/CH4S/c1-2/h2H,1H3

> <Precursor_InChIKey>
LSDPWZHWYPCBBB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
48.00337

$$$$
BTM01229
  CDK     09212211122D

 22 21  0  0  0  0  0  0  0  0999 V2000
    5.1962    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -5.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  2  0  0  0  0 
  5 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H19N3O6S2/c1-21-22-5-7(10(18)13-4-9(16)17)14-8(15)3-2-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)

> <InChIKey>
JNHSMKPVSPHKIJ-UHFFFAOYSA-N

> <SMILES>
S(C)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H19N3O6S2

> <Major_Isotope_Mass>
353.071527328

> <ALogP>
-1.9731999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01229

> <Reaction>
GSH-conjugation of sulfhydryl

> <Reaction_ID>
BTMR0221

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Methanethiol

> <Precursor_SMILES>
CS

> <Precursor_InChI>
InChI=1S/CH4S/c1-2/h2H,1H3

> <Precursor_InChIKey>
LSDPWZHWYPCBBB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
48.00337

$$$$
BTM01230
  CDK     09212211122D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -0.3005    1.2285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9960    1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3424    1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6159    1.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231    3.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2211    3.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    4.1825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8190    3.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3568    4.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0032    3.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6021    1.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6126    3.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9121    4.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2025    3.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4995    4.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2106    1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5122    1.2465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8925    1.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8934   -0.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9118    5.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2108    6.4932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127    6.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  2 11  1  0  0  0  0 
 12  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H21NO7/c1-16-7-6-8-2-4-9(5-3-8)22-15-12(19)10(17)11(18)13(23-15)14(20)21/h2-5,10-13,15-19H,6-7H2,1H3,(H,20,21)

> <InChIKey>
KRCZFWKTPOZBKS-UHFFFAOYSA-N

> <SMILES>
O(C1=CC=C(CCNC)C=C1)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H21NO7

> <Major_Isotope_Mass>
327.131802012

> <ALogP>
-0.31889999999999896

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01230

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Methyl-4-tyramine

> <Precursor_SMILES>
CNCCC1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3

> <Precursor_InChIKey>
AXVZFRBSCNEKPQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
151.0997

$$$$
BTM01231
  CDK     09212211122D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.9636    1.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6584    0.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6329   -0.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3484   -1.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506   -0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5487   -0.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440   -1.3030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1467   -0.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9652    0.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594    1.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5616    1.7030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2564    0.9637    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2111   -0.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2828   -0.1774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  2 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H13NO4S/c1-10-7-6-8-2-4-9(5-3-8)14-15(11,12)13/h2-5,10H,6-7H2,1H3,(H,11,12,13)

> <InChIKey>
CXXUTRUDZSJLCI-UHFFFAOYSA-N

> <SMILES>
O(C1=CC=C(CCNC)C=C1)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H13NO4S

> <Major_Isotope_Mass>
231.056528896

> <ALogP>
1.0904999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01231

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Methyl-4-tyramine

> <Precursor_SMILES>
CNCCC1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3

> <Precursor_InChIKey>
AXVZFRBSCNEKPQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
151.0997

$$$$
BTM01232
  CDK     09212211122D

 21 21  0  0  0  0  0  0  0  0999 V2000
    6.4987   -0.4704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4935    1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7900    1.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1919    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1867    3.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938    1.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887    3.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974    1.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    1.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147    3.2753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3142    4.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6046    3.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9016    4.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128    1.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9143    1.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2946    1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955   -0.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3140    5.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129    6.2763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148    6.2759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
 10  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H14O10/c1-3(9(16)17)2-4(12)20-11-7(15)5(13)6(14)8(21-11)10(18)19/h5-8,11,13-15H,1-2H2,(H,16,17)(H,18,19)

> <InChIKey>
JKPNSDBDTQYSDJ-UHFFFAOYSA-N

> <SMILES>
O=C(O)C(=C)CC(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H14O10

> <Major_Isotope_Mass>
306.05869664799997

> <ALogP>
-1.7351000000000005

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01232

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Methylenebutanedioic acid

> <Precursor_SMILES>
OC(=O)CC(=C)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)

> <Precursor_InChIKey>
LVHBHZANLOWSRM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
130.0266

$$$$
BTM01233
  CDK     09212211122D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.5887    3.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938    1.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974    1.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9006   -0.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1919    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4935    1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987   -0.4704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7900    1.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    1.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147    3.2753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3142    4.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6046    3.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9016    4.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128    1.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9143    1.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2946    1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955   -0.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3140    5.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129    6.2763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148    6.2759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
 10  3  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H14O10/c1-3(2-4(12)13)10(19)21-11-7(16)5(14)6(15)8(20-11)9(17)18/h5-8,11,14-16H,1-2H2,(H,12,13)(H,17,18)

> <InChIKey>
WOABFSRJWDUSDT-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C(=C)CC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H14O10

> <Major_Isotope_Mass>
306.058696648

> <ALogP>
-1.7351000000000005

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01233

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Methylenebutanedioic acid

> <Precursor_SMILES>
OC(=O)CC(=C)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)

> <Precursor_InChIKey>
LVHBHZANLOWSRM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
130.0266

$$$$
BTM01234
  CDK     09212211122D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H9NO5/c1-4(7(12)13)2-5(9)8-3-6(10)11/h1-3H2,(H,8,9)(H,10,11)(H,12,13)

> <InChIKey>
ZZBHRXBUWZGQQU-UHFFFAOYSA-N

> <SMILES>
O=C(O)C(=C)CC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H9NO5

> <Major_Isotope_Mass>
187.048072388

> <ALogP>
-0.7694999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01234

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Methylenebutanedioic acid

> <Precursor_SMILES>
OC(=O)CC(=C)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)

> <Precursor_InChIKey>
LVHBHZANLOWSRM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
130.0266

$$$$
BTM01235
  CDK     09212211122D

 13 12  0  0  0  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H9NO5/c1-4(2-5(9)10)7(13)8-3-6(11)12/h1-3H2,(H,8,13)(H,9,10)(H,11,12)

> <InChIKey>
OYGZRLCCPWFWKB-UHFFFAOYSA-N

> <SMILES>
O=C(C(=C)CC(=O)O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H9NO5

> <Major_Isotope_Mass>
187.04807238799998

> <ALogP>
-0.7694999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01235

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Methylenebutanedioic acid

> <Precursor_SMILES>
OC(=O)CC(=C)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)

> <Precursor_InChIKey>
LVHBHZANLOWSRM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
130.0266

$$$$
BTM01236
  CDK     09212211122D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.1416    3.0734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3006    4.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883    5.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    5.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8840    4.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8840    2.7896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3140    2.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1940    3.5396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3140    4.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6940    3.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829    4.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5129    5.7302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8871    5.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0502    3.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4251    3.0463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8411    2.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0102    1.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459    3.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2373    2.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0962    6.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4696    5.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9318    7.5058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  5  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 11  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H16N2O8/c1-14-3-5(13-4-14)2-6(15)21-12-9(18)7(16)8(17)10(22-12)11(19)20/h3-4,7-10,12,16-18H,2H2,1H3,(H,19,20)

> <InChIKey>
UPLVZNNZESELHT-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CC=2N=CN(C2)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H16N2O8

> <Major_Isotope_Mass>
316.090665472

> <ALogP>
-1.7662

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01236

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Methylimidazoleacetic acid

> <Precursor_SMILES>
CN1C=NC(CC(O)=O)=C1

> <Precursor_InChI>
InChI=1S/C6H8N2O2/c1-8-3-5(7-4-8)2-6(9)10/h3-4H,2H2,1H3,(H,9,10)

> <Precursor_InChIKey>
ZHCKPJGJQOPTLB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
140.0585

$$$$
BTM01237
  CDK     09212211122D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.7701    4.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111    3.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2399    2.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723    3.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723    5.0580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4023    5.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2823    4.3080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4023    3.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7823    4.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7780    2.7319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4068    2.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478    0.6323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1946    3.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8234    2.3992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  4  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H11N3O3/c1-11-4-6(10-5-11)2-7(12)9-3-8(13)14/h4-5H,2-3H2,1H3,(H,9,12)(H,13,14)

> <InChIKey>
OJKUVVBELJSPSW-UHFFFAOYSA-N

> <SMILES>
O=C(CC=1N=CN(C1)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H11N3O3

> <Major_Isotope_Mass>
197.08004121199997

> <ALogP>
-0.8006000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01237

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Methylimidazoleacetic acid

> <Precursor_SMILES>
CN1C=NC(CC(O)=O)=C1

> <Precursor_InChI>
InChI=1S/C6H8N2O2/c1-8-3-5(7-4-8)2-6(9)10/h3-4H,2H2,1H3,(H,9,10)

> <Precursor_InChIKey>
ZHCKPJGJQOPTLB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
140.0585

$$$$
BTM01238
  CDK     09212211122D

 21 21  0  0  1  0  0  0  0  0999 V2000
    6.4987   -0.4704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4935    1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7900    1.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1919    1.7751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8955    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938    1.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887    3.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974    1.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1867    3.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    1.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147    3.2753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3142    4.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6046    3.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9016    4.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128    1.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9143    1.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2946    1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955   -0.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3140    5.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129    6.2763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148    6.2759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  4  9  1  6  0  0  0 
 10  8  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H16O10/c1-3(9(16)17)2-4(12)20-11-7(15)5(13)6(14)8(21-11)10(18)19/h3,5-8,11,13-15H,2H2,1H3,(H,16,17)(H,18,19)/t3-,5?,6?,7?,8?,11?/m0/s1

> <InChIKey>
RCIVWFQTSXGITL-SSRZKBEESA-N

> <SMILES>
O=C(O)[C@H](CC(=O)OC1OC(C(O)C(O)C1O)C(O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H16O10

> <Major_Isotope_Mass>
308.07434671199997

> <ALogP>
-1.9522000000000008

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01238

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Methylsuccinic acid

> <Precursor_SMILES>
CC(CC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)/t3-/m0/s1

> <Precursor_InChIKey>
WXUAQHNMJWJLTG-VKHMYHEASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
132.0422

$$$$
BTM01239
  CDK     09212211122D

 21 21  0  0  1  0  0  0  0  0999 V2000
    2.5887    3.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938    1.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974    1.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955    1.0206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1919    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4935    1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987   -0.4704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7900    1.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9006   -0.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    1.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147    3.2753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3142    4.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6046    3.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9016    4.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128    1.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9143    1.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2946    1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955   -0.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3140    5.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129    6.2763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148    6.2759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  4  9  1  6  0  0  0 
 10  3  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H16O10/c1-3(2-4(12)13)10(19)21-11-7(16)5(14)6(15)8(20-11)9(17)18/h3,5-8,11,14-16H,2H2,1H3,(H,12,13)(H,17,18)/t3-,5?,6?,7?,8?,11?/m0/s1

> <InChIKey>
BWPBKSZBRMGXPJ-SSRZKBEESA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)[C@H](CC(=O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H16O10

> <Major_Isotope_Mass>
308.07434671199997

> <ALogP>
-1.9522000000000008

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01239

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Methylsuccinic acid

> <Precursor_SMILES>
CC(CC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)/t3-/m0/s1

> <Precursor_InChIKey>
WXUAQHNMJWJLTG-VKHMYHEASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
132.0422

$$$$
BTM01240
  CDK     09212211122D

 13 12  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  4  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H11NO5/c1-4(7(12)13)2-5(9)8-3-6(10)11/h4H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t4-/m0/s1

> <InChIKey>
JTJMYHUXDYEUDN-BYPYZUCNSA-N

> <SMILES>
O=C(O)[C@H](CC(=O)NCC(O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H11NO5

> <Major_Isotope_Mass>
189.06372245199998

> <ALogP>
-0.9866000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01240

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Methylsuccinic acid

> <Precursor_SMILES>
CC(CC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)/t3-/m0/s1

> <Precursor_InChIKey>
WXUAQHNMJWJLTG-VKHMYHEASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
132.0422

$$$$
BTM01241
  CDK     09212211122D

 13 12  0  0  1  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  3  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H11NO5/c1-4(2-5(9)10)7(13)8-3-6(11)12/h4H,2-3H2,1H3,(H,8,13)(H,9,10)(H,11,12)/t4-/m0/s1

> <InChIKey>
HSNJPVKHXKILIO-BYPYZUCNSA-N

> <SMILES>
O=C([C@H](CC(=O)O)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H11NO5

> <Major_Isotope_Mass>
189.063722452

> <ALogP>
-0.9866000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01241

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Methylsuccinic acid

> <Precursor_SMILES>
CC(CC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)/t3-/m0/s1

> <Precursor_InChIKey>
WXUAQHNMJWJLTG-VKHMYHEASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
132.0422

$$$$
BTM01242
  CDK     09212211122D

 26 26  0  0  1  0  0  0  0  0999 V2000
   -1.2997   -2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.4755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9081    0.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0084   -0.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    1.7789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6168    2.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    2.5334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0239    4.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829    1.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    2.5424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    0.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4906    4.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1914    4.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1912    2.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925    4.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261    7.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925    7.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975    8.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1936    7.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 11  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H18O14/c13-1(5(17)9(19)20)3(15)7(10(21)22)25-12-6(18)2(14)4(16)8(26-12)11(23)24/h1-8,12-18H,(H,19,20)(H,21,22)(H,23,24)/t1-,2?,3+,4?,5+,6?,7-,8?,12?/m1/s1

> <InChIKey>
RUYOUYXMYPZEFC-ICVRJONLSA-N

> <SMILES>
O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)C(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H18O14

> <Major_Isotope_Mass>
386.069655256

> <ALogP>
-4.3805

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01242

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Mucic acid

> <Precursor_SMILES>
O[C@@H]([C@@H](O)[C@H](O)C(O)=O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-

> <Precursor_InChIKey>
DSLZVSRJTYRBFB-DUHBMQHGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
210.0375

$$$$
BTM01243
  CDK     09212211122D

 26 26  0  0  1  0  0  0  0  0999 V2000
   -2.6013   -1.9934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    0.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3152    1.7610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -0.4845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0032   -1.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    0.2700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2829    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897   -0.4755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8861    0.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8965   -2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974    2.5240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4982    1.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4980    0.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2807    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993    4.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043    6.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    4.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20  9  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H18O14/c13-1-2(14)8(11(23)24)26-12(5(1)17)25-7(6(18)10(21)22)3(15)4(16)9(19)20/h1-8,12-18H,(H,19,20)(H,21,22)(H,23,24)/t1?,2?,3-,4-,5?,6+,7-,8?,12?/m0/s1

> <InChIKey>
DYKPIKNVOOWMSY-HOEJUPKSSA-N

> <SMILES>
O=C(O)[C@@H](O)[C@H](O)[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@@H](O)C(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H18O14

> <Major_Isotope_Mass>
386.069655256

> <ALogP>
-4.3805

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01243

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Mucic acid

> <Precursor_SMILES>
O[C@@H]([C@@H](O)[C@H](O)C(O)=O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-

> <Precursor_InChIKey>
DSLZVSRJTYRBFB-DUHBMQHGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
210.0375

$$$$
BTM01244
  CDK     09212211122D

 26 26  0  0  1  0  0  0  0  0999 V2000
    3.8965   -2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897   -0.4755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8861    0.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    0.2700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2829    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -0.4845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0032   -1.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3152    1.7610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -1.9934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    0.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974    2.5240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4982    1.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4980    0.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2807    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993    4.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043    6.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    4.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20  7  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H18O14/c13-1-2(14)8(11(23)24)26-12(5(1)17)25-7(6(18)10(21)22)3(15)4(16)9(19)20/h1-8,12-18H,(H,19,20)(H,21,22)(H,23,24)/t1?,2?,3-,4-,5?,6+,7-,8?,12?/m1/s1

> <InChIKey>
DYKPIKNVOOWMSY-CBLIJMMSSA-N

> <SMILES>
O=C(O)[C@@H](O)[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@H](O)[C@@H](O)C(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H18O14

> <Major_Isotope_Mass>
386.069655256

> <ALogP>
-4.3805

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01244

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Mucic acid

> <Precursor_SMILES>
O[C@@H]([C@@H](O)[C@H](O)C(O)=O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-

> <Precursor_InChIKey>
DSLZVSRJTYRBFB-DUHBMQHGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
210.0375

$$$$
BTM01245
  CDK     09212211122D

 26 26  0  0  1  0  0  0  0  0999 V2000
    2.5793    2.5424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829    1.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    0.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    2.5334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0239    4.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    1.7789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6168    2.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0084   -0.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.4755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9081    0.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997   -2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4906    4.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1914    4.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1912    2.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925    4.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261    7.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925    7.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975    8.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1936    7.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20  5  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H18O14/c13-1(5(17)9(19)20)3(15)7(10(21)22)25-12-6(18)2(14)4(16)8(26-12)11(23)24/h1-8,12-18H,(H,19,20)(H,21,22)(H,23,24)/t1-,2?,3+,4?,5+,6?,7-,8?,12?/m0/s1

> <InChIKey>
RUYOUYXMYPZEFC-VIDAWBFWSA-N

> <SMILES>
O=C(O)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H18O14

> <Major_Isotope_Mass>
386.069655256

> <ALogP>
-4.3805

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01245

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Mucic acid

> <Precursor_SMILES>
O[C@@H]([C@@H](O)[C@H](O)C(O)=O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-

> <Precursor_InChIKey>
DSLZVSRJTYRBFB-DUHBMQHGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
210.0375

$$$$
BTM01246
  CDK     09212211122D

 26 26  0  0  1  0  0  0  0  0999 V2000
   -3.9081   -0.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0084   -1.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    1.0245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6168    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    1.7789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2829    1.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    3.2789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3255    4.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741    3.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    5.5334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838    5.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    7.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4848    8.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838    8.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8887   10.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    7.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    8.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4827    5.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7819    6.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4825    4.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 15 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H18O14/c13-1(5(17)9(20)21)2(14)6(18)11(24)26-12-7(19)3(15)4(16)8(25-12)10(22)23/h1-8,12-19H,(H,20,21)(H,22,23)/t1-,2+,3?,4?,5+,6-,7?,8?,12?/m1/s1

> <InChIKey>
RYPHCASKFGJIOA-VKOBIOTISA-N

> <SMILES>
O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H18O14

> <Major_Isotope_Mass>
386.069655256

> <ALogP>
-4.537999999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01246

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Mucic acid

> <Precursor_SMILES>
O[C@@H]([C@@H](O)[C@H](O)C(O)=O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-

> <Precursor_InChIKey>
DSLZVSRJTYRBFB-DUHBMQHGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
210.0375

$$$$
BTM01247
  CDK     09212211122D

 26 26  0  0  1  0  0  0  0  0999 V2000
    2.5741    3.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    5.5334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    3.2789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3255    4.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    1.7789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2829    1.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    1.0245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6168    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0084   -1.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -0.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838    5.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    7.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4848    8.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838    8.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8887   10.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    7.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    8.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4827    5.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7819    6.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4825    4.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 15  3  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H18O14/c13-1(5(17)9(20)21)2(14)6(18)11(24)26-12-7(19)3(15)4(16)8(25-12)10(22)23/h1-8,12-19H,(H,20,21)(H,22,23)/t1-,2+,3?,4?,5+,6-,7?,8?,12?/m0/s1

> <InChIKey>
RYPHCASKFGJIOA-NAQMKWFUSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H18O14

> <Major_Isotope_Mass>
386.069655256

> <ALogP>
-4.537999999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01247

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Mucic acid

> <Precursor_SMILES>
O[C@@H]([C@@H](O)[C@H](O)C(O)=O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-

> <Precursor_InChIKey>
DSLZVSRJTYRBFB-DUHBMQHGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
210.0375

$$$$
BTM01248
  CDK     09212211122D

 18 17  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  2  0  0  0  0 
 16 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H10O11S/c7-1(3(9)5(10)11)2(8)4(6(12)13)17-18(14,15)16/h1-4,7-9H,(H,10,11)(H,12,13)(H,14,15,16)/t1-,2+,3+,4-/m1/s1

> <InChIKey>
UTLJPUHQWQVEHW-CMPLKCRRSA-N

> <SMILES>
O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](OS(O)(=O)=O)C(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H10O11S

> <Major_Isotope_Mass>
289.99438213999997

> <ALogP>
-2.7846

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01248

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Mucic acid

> <Precursor_SMILES>
O[C@@H]([C@@H](O)[C@H](O)C(O)=O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-

> <Precursor_InChIKey>
DSLZVSRJTYRBFB-DUHBMQHGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
210.0375

$$$$
BTM01249
  CDK     09212211122D

 18 17  0  0  1  0  0  0  0  0999 V2000
    7.4695   -2.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4695   -1.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7685   -0.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1704   -0.5625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8714   -1.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1704    0.9375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4695    1.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8714    1.6875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    0.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8714    3.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1704    3.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733    3.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    0.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733    1.6875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2375    2.8366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3091    2.8366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  2  0  0  0  0 
 16  9  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H10O11S/c7-1(2(8)5(10)11)4(3(9)6(12)13)17-18(14,15)16/h1-4,7-9H,(H,10,11)(H,12,13)(H,14,15,16)/t1-,2-,3+,4-/m0/s1

> <InChIKey>
LGJVTSCOIZYDHN-QDQPNEQZSA-N

> <SMILES>
O=C(O)[C@@H](O)[C@H](O)[C@H](OS(O)(=O)=O)[C@@H](O)C(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H10O11S

> <Major_Isotope_Mass>
289.99438213999997

> <ALogP>
-2.7846

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01249

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Mucic acid

> <Precursor_SMILES>
O[C@@H]([C@@H](O)[C@H](O)C(O)=O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-

> <Precursor_InChIKey>
DSLZVSRJTYRBFB-DUHBMQHGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
210.0375

$$$$
BTM01250
  CDK     09212211122D

 18 17  0  0  1  0  0  0  0  0999 V2000
    5.5209   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5209   -4.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8200   -3.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2219   -3.9375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9228   -4.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2219   -2.4375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5209   -1.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9228   -1.6875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6238   -2.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9228   -0.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2219    0.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238    0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248   -0.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1190   -1.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8200   -2.4375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8558   -3.5866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7841   -3.5866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  2  0  0  0  0 
 16  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H10O11S/c7-1(2(8)5(10)11)4(3(9)6(12)13)17-18(14,15)16/h1-4,7-9H,(H,10,11)(H,12,13)(H,14,15,16)/t1-,2-,3+,4-/m1/s1

> <InChIKey>
LGJVTSCOIZYDHN-LKELSTGYSA-N

> <SMILES>
O=C(O)[C@@H](O)[C@H](OS(O)(=O)=O)[C@H](O)[C@@H](O)C(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H10O11S

> <Major_Isotope_Mass>
289.99438213999997

> <ALogP>
-2.7846

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01250

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Mucic acid

> <Precursor_SMILES>
O[C@@H]([C@@H](O)[C@H](O)C(O)=O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-

> <Precursor_InChIKey>
DSLZVSRJTYRBFB-DUHBMQHGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
210.0375

$$$$
BTM01251
  CDK     09212211122D

 18 17  0  0  1  0  0  0  0  0999 V2000
    5.1962   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  2  0  0  0  0 
 16  5  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H10O11S/c7-1(3(9)5(10)11)2(8)4(6(12)13)17-18(14,15)16/h1-4,7-9H,(H,10,11)(H,12,13)(H,14,15,16)/t1-,2+,3+,4-/m0/s1

> <InChIKey>
UTLJPUHQWQVEHW-KXMYSMCESA-N

> <SMILES>
O=C(O)[C@@H](OS(O)(=O)=O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H10O11S

> <Major_Isotope_Mass>
289.99438213999997

> <ALogP>
-2.7846

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01251

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Mucic acid

> <Precursor_SMILES>
O[C@@H]([C@@H](O)[C@H](O)C(O)=O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-

> <Precursor_InChIKey>
DSLZVSRJTYRBFB-DUHBMQHGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
210.0375

$$$$
BTM01252
  CDK     09212211122D

 18 17  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H13NO9/c10-2(11)1-9-7(16)5(14)3(12)4(13)6(15)8(17)18/h3-6,12-15H,1H2,(H,9,16)(H,10,11)(H,17,18)/t3-,4+,5+,6-/m0/s1

> <InChIKey>
XOWGINXVCYFTRV-KCDKBNATSA-N

> <SMILES>
O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H13NO9

> <Major_Isotope_Mass>
267.059030996

> <ALogP>
-3.5724

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01252

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Mucic acid

> <Precursor_SMILES>
O[C@@H]([C@@H](O)[C@H](O)C(O)=O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-

> <Precursor_InChIKey>
DSLZVSRJTYRBFB-DUHBMQHGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
210.0375

$$$$
BTM01253
  CDK     09212211122D

 18 17  0  0  1  0  0  0  0  0999 V2000
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H13NO9/c10-2(11)1-9-7(16)5(14)3(12)4(13)6(15)8(17)18/h3-6,12-15H,1H2,(H,9,16)(H,10,11)(H,17,18)/t3-,4+,5+,6-/m1/s1

> <InChIKey>
XOWGINXVCYFTRV-DPYQTVNSSA-N

> <SMILES>
O=C([C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H13NO9

> <Major_Isotope_Mass>
267.059030996

> <ALogP>
-3.5724

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01253

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Mucic acid

> <Precursor_SMILES>
O[C@@H]([C@@H](O)[C@H](O)C(O)=O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-

> <Precursor_InChIKey>
DSLZVSRJTYRBFB-DUHBMQHGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
210.0375

$$$$
BTM01254
  CDK     09212211122D

 35 35  0  0  0  0  0  0  0  0999 V2000
    0.9461    7.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409    9.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   10.1935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6571    9.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588   10.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2552    9.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374   10.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390    9.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8354   10.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1370    9.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4335   10.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7351    9.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0316   10.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3332    9.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6296   10.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9312    9.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2277   10.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5293    9.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8257   10.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1274    9.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4238   10.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7254    9.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0219   10.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1655   14.6947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8666   13.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5674   14.6943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8668   12.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5673   11.6937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5568   10.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8472    9.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8481    7.9305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1654   10.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4669    9.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1572   11.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4542   12.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29  6  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H49NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(28)27-18-19-34-26-23(31)21(29)22(30)24(35-26)25(32)33/h21-24,26,29-31H,2-19H2,1H3,(H,27,28)(H,32,33)

> <InChIKey>
CYJFXQMHGBXUHZ-UHFFFAOYSA-N

> <SMILES>
O=C(NCCOC1OC(C(O)=O)C(C(C1O)O)O)CCCCCCCCCCCCCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H49NO8

> <Major_Isotope_Mass>
503.34581752800005

> <ALogP>
-6.9505

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01254

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
N-(2-Hydroxyethyl)octadecanamide

> <Precursor_SMILES>
CCCCCCCCCCCCCCCCCC(=O)NCCO

> <Precursor_InChI>
InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h22H,2-19H2,1H3,(H,21,23)

> <Precursor_InChIKey>
OTGQIQQTPXJQRG-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
327.3137

$$$$
BTM01255
  CDK     09212211122D

 27 26  0  0  0  0  0  0  0  0999 V2000
    7.7942    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -1.1009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -1.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -1.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -1.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -1.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -1.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -1.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817   -1.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808   -0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2798   -1.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   -0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8779   -1.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -1.1009    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  2  0  0  0  0 
 25  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H41NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26-27(23,24)25/h2-19H2,1H3,(H,21,22)(H,23,24,25)

> <InChIKey>
CSXROEJUEGZVPU-UHFFFAOYSA-N

> <SMILES>
O=C(NCCOS(O)(=O)=O)CCCCCCCCCCCCCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H41NO5S

> <Major_Isotope_Mass>
407.270544412

> <ALogP>
-5.354600000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01255

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
N-(2-Hydroxyethyl)octadecanamide

> <Precursor_SMILES>
CCCCCCCCCCCCCCCCCC(=O)NCCO

> <Precursor_InChI>
InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h22H,2-19H2,1H3,(H,21,23)

> <Precursor_InChIKey>
OTGQIQQTPXJQRG-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
327.3137

$$$$
BTM01256
  CDK     09212211122D

 35 35  0  0  0  0  0  0  0  0999 V2000
    6.7756   17.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7808   15.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0824   15.1054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3788   15.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6804   15.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9769   15.8688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4843   15.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1827   15.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8862   15.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5846   15.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2882   15.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134   15.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3099   15.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6115   15.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9079   15.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9028   13.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1992   12.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1940   11.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4905   10.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4853    9.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7817    8.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7765    6.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0730    6.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8872   10.6041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5883   11.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2891   10.6045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5885   12.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2890   13.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2785   15.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5689   15.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5698   17.3683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8870   15.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1886   15.8508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8789   13.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1759   12.8458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29  6  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H47NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(28)27-18-19-34-26-23(31)21(29)22(30)24(35-26)25(32)33/h9-10,21-24,26,29-31H,2-8,11-19H2,1H3,(H,27,28)(H,32,33)/b10-9-

> <InChIKey>
ZASIJRTVWBSOGS-KTKRTIGZSA-N

> <SMILES>
O=C(NCCOC1OC(C(O)=O)C(C(C1O)O)O)CCCCCCC/C=C\CCCCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H47NO8

> <Major_Isotope_Mass>
501.330167464

> <ALogP>
-4.819500000000003

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01256

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
N-(2-Hydroxyethyl)oleamide

> <Precursor_SMILES>
CCCCCCCC\C=C/CCCCCCCC(=O)NCCO

> <Precursor_InChI>
InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9-

> <Precursor_InChIKey>
BOWVQLFMWHZBEF-KTKRTIGZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
325.2980

$$$$
BTM01257
  CDK     09212211122D

 27 26  0  0  0  0  0  0  0  0999 V2000
   22.0836   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2798   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8779   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.5430    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6147    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  2  0  0  0  0 
 25  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H39NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26-27(23,24)25/h9-10H,2-8,11-19H2,1H3,(H,21,22)(H,23,24,25)/b10-9-

> <InChIKey>
OPOLMFZUXKDHBK-KTKRTIGZSA-N

> <SMILES>
O=C(NCCOS(O)(=O)=O)CCCCCCC/C=C\CCCCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H39NO5S

> <Major_Isotope_Mass>
405.25489434800005

> <ALogP>
-3.223600000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01257

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
N-(2-Hydroxyethyl)oleamide

> <Precursor_SMILES>
CCCCCCCC\C=C/CCCCCCCC(=O)NCCO

> <Precursor_InChI>
InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9-

> <Precursor_InChIKey>
BOWVQLFMWHZBEF-KTKRTIGZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
325.2980

$$$$
BTM01258
  CDK     09212211122D

 33 33  0  0  0  0  0  0  0  0999 V2000
    1.5995    6.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943    8.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927    9.0707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037    8.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3054    9.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6018    8.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8908    9.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1924    8.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4888    9.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7904    8.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0869    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3885    8.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6849    9.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9866    8.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2830    9.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5846    8.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8811    9.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1827    8.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4791    9.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7808    8.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0772    9.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5121   13.5720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2132   12.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9140   13.5715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2134   11.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9139   10.5709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9034    9.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1938    8.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1947    6.8078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5120    9.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8135    8.3252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5038   10.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8008   11.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27  6  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H45NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(26)25-16-17-32-24-21(29)19(27)20(28)22(33-24)23(30)31/h19-22,24,27-29H,2-17H2,1H3,(H,25,26)(H,30,31)

> <InChIKey>
YCXOACHTLWBDAK-UHFFFAOYSA-N

> <SMILES>
O=C(NCCOC1OC(C(O)=O)C(C(C1O)O)O)CCCCCCCCCCCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H45NO8

> <Major_Isotope_Mass>
475.31451740000006

> <ALogP>
-6.374499999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01258

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
N-(2-Hydroxyethyl)palmitamide

> <Precursor_SMILES>
CCCCCCCCCCCCCCCC(=O)NCCO

> <Precursor_InChI>
InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21)

> <Precursor_InChIKey>
HXYVTAGFYLMHSO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
299.2824

$$$$
BTM01259
  CDK     09212211122D

 25 24  0  0  0  0  0  0  0  0999 V2000
   19.4856   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2798   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.9449    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0166    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  2  0  0  0  0 
 23  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17-24-25(21,22)23/h2-17H2,1H3,(H,19,20)(H,21,22,23)

> <InChIKey>
KYYCKWYKYBKYKD-UHFFFAOYSA-N

> <SMILES>
O=C(NCCOS(O)(=O)=O)CCCCCCCCCCCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H37NO5S

> <Major_Isotope_Mass>
379.239244284

> <ALogP>
-4.7786000000000035

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01259

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
N-(2-Hydroxyethyl)palmitamide

> <Precursor_SMILES>
CCCCCCCCCCCCCCCC(=O)NCCO

> <Precursor_InChI>
InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21)

> <Precursor_InChIKey>
HXYVTAGFYLMHSO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
299.2824

$$$$
BTM01260
  CDK     09212211122D

 15 14  0  0  1  0  0  0  0  0999 V2000
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  7  2  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  7 10  1  6  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  5  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H16N2O4/c1-3-6(2)9(15)11-4-7(12)10-5-8(13)14/h6H,3-5H2,1-2H3,(H,10,12)(H,11,15)(H,13,14)/t6-/m0/s1

> <InChIKey>
LASFAKSDYCKSNO-LURJTMIESA-N

> <SMILES>
O=C(NCC(=O)NCC(O)=O)[C@H](CC)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H16N2O4

> <Major_Isotope_Mass>
216.111006992

> <ALogP>
-1.8549000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01260

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
BTM00184

> <Precursor_SMILES>
O=C([C@H](CC)C)NCC(O)=O

> <Precursor_InChI>
InChI=1S/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)/t5-/m0/s1

> <Precursor_InChIKey>
HOACIBQKYRHBOW-YFKPBYRVSA-N

> <Precursor_ALogP>
-1.0183

> <Precursor_Major_Isotope_Mass>
159.08954327599997

$$$$
BTM01261
  CDK     09212211122D

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.3255    6.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255    5.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9736    4.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2726    5.0079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716    4.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8707    5.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1697    4.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1697    2.7579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4687    5.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7683    4.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0673    5.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0668    6.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7673    7.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4683    6.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5216    5.0079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2226    4.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2226    2.7579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9236    5.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6245    4.2579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  9 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H16N2O4/c16-11(10-4-2-1-3-5-10)6-7-14-8-12(17)15-9-13(18)19/h1-5,14H,6-9H2,(H,15,17)(H,18,19)

> <InChIKey>
RWURFBKYNISIKQ-UHFFFAOYSA-N

> <SMILES>
O=C(CNCCC(=O)C1=CC=CC=C1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H16N2O4

> <Major_Isotope_Mass>
264.111006992

> <ALogP>
-0.09220000000000023

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01261

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
N-(3-Oxo-3-phenylpropyl)glycine

> <Precursor_SMILES>
OC(=O)CNCCC(=O)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C11H13NO3/c13-10(6-7-12-8-11(14)15)9-4-2-1-3-5-9/h1-5,12H,6-8H2,(H,14,15)

> <Precursor_InChIKey>
XHSURMJJKAFELI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
207.0895

$$$$
BTM01262
  CDK     09212211122D

 12 11  0  0  0  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H10N4O3/c6-5(7)9-1-3(10)8-2-4(11)12/h1-2H2,(H,8,10)(H,11,12)(H4,6,7,9)

> <InChIKey>
DOIZCHWUDDGVOO-UHFFFAOYSA-N

> <SMILES>
O=C(CNC(=N)N)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H10N4O3

> <Major_Isotope_Mass>
174.07529017999997

> <ALogP>
-1.7477

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01262

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
N-(Aminoiminomethyl)glycine

> <Precursor_SMILES>
NC(=N)NCC(O)=O

> <Precursor_InChI>
InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)

> <Precursor_InChIKey>
BPMFZUMJYQTVII-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
117.0538

$$$$
BTM01263
  CDK     09212211122D

 24 24  0  0  1  0  0  0  0  0999 V2000
    1.2777    0.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188   -0.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136   -1.9665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204    0.2790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6168   -0.4755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -2.7300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -2.7210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    1.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343    4.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822    4.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832    7.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822    7.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871    8.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364    7.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811    4.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4802    4.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1808    2.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 13 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H17N3O10/c12-11(13)14-2(8(19)20)1-3(15)23-10-6(18)4(16)5(17)7(24-10)9(21)22/h2,4-7,10,16-18H,1H2,(H,19,20)(H,21,22)(H4,12,13,14)/t2-,4?,5?,6?,7?,10?/m0/s1

> <InChIKey>
ANCIEYZBGFVHQG-OJCAYPCESA-N

> <SMILES>
O=C(O)[C@@H](N=C(N)N)CC(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H17N3O10

> <Major_Isotope_Mass>
351.091393744

> <ALogP>
-2.8736000000000006

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01263

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
N-(Diaminomethylidene)aspartic acid

> <Precursor_SMILES>
NC(N)=NC(CC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/t2-/m0/s1

> <Precursor_InChIKey>
VVHOUVWJCQOYGG-REOHCLBHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
175.0593

$$$$
BTM01264
  CDK     09212211122D

 24 24  0  0  1  0  0  0  0  0999 V2000
    2.5925    3.2728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    1.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013    1.0183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993    1.0273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9045   -0.4727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6081   -1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6133   -2.7272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3065   -0.4817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1958    1.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4974    1.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5026   -0.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7938    1.7908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    1.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108    3.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3103    4.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6007    3.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977    4.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9104    1.0363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907    1.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2916   -0.4812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101    5.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6090    6.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0109    6.2826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 13  3  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H17N3O10/c12-11(13)14-2(1-3(15)16)9(22)24-10-6(19)4(17)5(18)7(23-10)8(20)21/h2,4-7,10,17-19H,1H2,(H,15,16)(H,20,21)(H4,12,13,14)/t2-,4?,5?,6?,7?,10?/m0/s1

> <InChIKey>
UPOKTCMCNVCKQS-OJCAYPCESA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)[C@@H](N=C(N)N)CC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H17N3O10

> <Major_Isotope_Mass>
351.091393744

> <ALogP>
-2.8736000000000006

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01264

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
N-(Diaminomethylidene)aspartic acid

> <Precursor_SMILES>
NC(N)=NC(CC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/t2-/m0/s1

> <Precursor_InChIKey>
VVHOUVWJCQOYGG-REOHCLBHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
175.0593

$$$$
BTM01265
  CDK     09212211122D

 16 15  0  0  1  0  0  0  0  0999 V2000
    6.4952    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0933   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H12N4O5/c8-7(9)11-3(6(15)16)1-4(12)10-2-5(13)14/h3H,1-2H2,(H,10,12)(H,13,14)(H,15,16)(H4,8,9,11)/t3-/m0/s1

> <InChIKey>
GLUOSOGYIOQEQD-VKHMYHEASA-N

> <SMILES>
O=C(O)[C@@H](N=C(N)N)CC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H12N4O5

> <Major_Isotope_Mass>
232.08076948399997

> <ALogP>
-1.9079999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01265

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
N-(Diaminomethylidene)aspartic acid

> <Precursor_SMILES>
NC(N)=NC(CC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/t2-/m0/s1

> <Precursor_InChIKey>
VVHOUVWJCQOYGG-REOHCLBHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
175.0593

$$$$
BTM01266
  CDK     09212211122D

 16 15  0  0  1  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H12N4O5/c8-7(9)11-3(1-4(12)13)6(16)10-2-5(14)15/h3H,1-2H2,(H,10,16)(H,12,13)(H,14,15)(H4,8,9,11)/t3-/m0/s1

> <InChIKey>
BYGITXLFDASKGR-VKHMYHEASA-N

> <SMILES>
O=C([C@@H](N=C(N)N)CC(=O)O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H12N4O5

> <Major_Isotope_Mass>
232.080769484

> <ALogP>
-1.9079999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01266

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
N-(Diaminomethylidene)aspartic acid

> <Precursor_SMILES>
NC(N)=NC(CC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/t2-/m0/s1

> <Precursor_InChIKey>
VVHOUVWJCQOYGG-REOHCLBHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
175.0593

$$$$
BTM01267
  CDK     09212211122D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6529    2.9461    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7034    1.4469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1380    2.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5858    4.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5881    3.5662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510    6.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853    2.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1158    5.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474    5.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6439    6.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090    7.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    8.8362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5775    8.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0425    9.4563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5809    6.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    7.2247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236    5.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262    7.0992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2884    4.5574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  1  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  9 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 12 17  1  0  0  0  0 
  4 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H19N2O10S/c1-7(19)18(15-13(22)11(20)12(21)14(27-15)16(23)24)29(25,26)6-9-8-4-2-3-5-10(8)28-17-9/h2-5,11-15,18,20-22H,6H2,1H3,(H,23,24)

> <InChIKey>
IMDJWWKGODLCSR-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)([NH](C(=O)C)C1OC(C(O)C(O)C1O)C(O)=O)CC2=NOC3=C2C=CC=C3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H19N2O10S

> <Major_Isotope_Mass>
431.076040808

> <ALogP>
-1.4010000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01267

> <Reaction>
N-Glucuronidation of sulfonamide

> <Reaction_ID>
BTMR0170

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Acetyl Zonisamide

> <Precursor_SMILES>
CC(=O)NS(=O)(=O)CC1=NOC2=CC=CC=C12

> <Precursor_InChI>
InChI=1S/C10H10N2O4S/c1-7(13)12-17(14,15)6-9-8-4-2-3-5-10(8)16-11-9/h2-5H,6H2,1H3,(H,12,13)

> <Precursor_InChIKey>
HXFUTAFSEXINIW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
254.0361

$$$$
BTM01268
  CDK     09212211122D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.6335   -0.6705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9301    0.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2316   -0.6619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9251    1.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230    2.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3266    1.5756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174    3.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138    4.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2159    3.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2216    2.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124    4.5936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8140    3.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8192    2.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1104    4.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9750    2.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9855    3.8393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2850    4.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5754    3.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8724    4.5987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5836    2.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8851    1.5936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2654    1.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2663    0.0762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2848    6.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5837    6.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9856    6.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 15  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H17NO10/c1-5(17)16-6-2-3-8(7(4-6)13(21)22)25-15-11(20)9(18)10(19)12(26-15)14(23)24/h2-4,9-12,15,18-20H,1H3,(H,16,17)(H,21,22)(H,23,24)

> <InChIKey>
OFHTUORMPMBBRW-UHFFFAOYSA-N

> <SMILES>
O=C(O)C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=CC(=C1)NC(=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H17NO10

> <Major_Isotope_Mass>
371.085245744

> <ALogP>
-1.2745000000000002

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01268

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Acetyl-5-aminosalicylic acid

> <Precursor_SMILES>
CC(=O)NC1=CC(C(O)=O)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-8(12)7(4-6)9(13)14/h2-4,12H,1H3,(H,10,11)(H,13,14)

> <Precursor_InChIKey>
GEFDRROBUCULOD-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
195.0531

$$$$
BTM01269
  CDK     09212211122D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.2996    4.0200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928    5.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5910    6.2751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1896    6.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4913    5.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962    4.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1994    3.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7980    3.2939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0943    4.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0889    5.5485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3960    3.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
  3 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H17NO10/c1-5(17)16-6-2-3-8(18)7(4-6)14(24)26-15-11(21)9(19)10(20)12(25-15)13(22)23/h2-4,9-12,15,18-21H,1H3,(H,16,17)(H,22,23)

> <InChIKey>
BNUDRNRQUKFGRK-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C2=C(O)C=CC(=C2)NC(=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H17NO10

> <Major_Isotope_Mass>
371.085245744

> <ALogP>
-1.2745000000000002

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01269

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Acetyl-5-aminosalicylic acid

> <Precursor_SMILES>
CC(=O)NC1=CC(C(O)=O)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-8(12)7(4-6)9(13)14/h2-4,12H,1H3,(H,10,11)(H,13,14)

> <Precursor_InChIKey>
GEFDRROBUCULOD-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
195.0531

$$$$
BTM01270
  CDK     09212211122D

 18 18  0  0  0  0  0  0  0  0999 V2000
    3.8881    0.4347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5891    1.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894    2.6849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2900    0.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895   -1.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885   -1.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -1.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3091   -1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086    0.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0091    1.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076    1.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067    0.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067   -1.0658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2057    1.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8876   -4.0658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885   -3.3158    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1113   -3.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0755   -4.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  2  0  0  0  0 
 16  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H9NO7S/c1-5(11)10-6-2-3-8(17-18(14,15)16)7(4-6)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)(H,14,15,16)

> <InChIKey>
XRMHCRGRHRSKPU-UHFFFAOYSA-N

> <SMILES>
O=C(O)C1=C(OS(O)(=O)=O)C=CC(=C1)NC(=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H9NO7S

> <Major_Isotope_Mass>
275.009972628

> <ALogP>
0.13489999999999952

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01270

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Acetyl-5-aminosalicylic acid

> <Precursor_SMILES>
CC(=O)NC1=CC(C(O)=O)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-8(12)7(4-6)9(13)14/h2-4,12H,1H3,(H,10,11)(H,13,14)

> <Precursor_InChIKey>
GEFDRROBUCULOD-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
195.0531

$$$$
BTM01271
  CDK     09212211122D

 18 18  0  0  0  0  0  0  0  0999 V2000
   -1.2640    3.3573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0349    2.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    3.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3345    4.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0355    5.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340    5.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9331    4.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326    3.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6331    2.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2316    2.6077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5307    3.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5307    4.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8297    2.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5639   -1.8925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2648   -1.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0342   -1.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2645    0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0346    1.1071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  3  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H12N2O5/c1-6(14)13-7-2-3-9(15)8(4-7)11(18)12-5-10(16)17/h2-4,15H,5H2,1H3,(H,12,18)(H,13,14)(H,16,17)

> <InChIKey>
SCRNHTMXGNTYTD-UHFFFAOYSA-N

> <SMILES>
O=C(C1=C(O)C=CC(=C1)NC(=O)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H12N2O5

> <Major_Isotope_Mass>
252.07462148399998

> <ALogP>
-0.3089000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01271

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Acetyl-5-aminosalicylic acid

> <Precursor_SMILES>
CC(=O)NC1=CC(C(O)=O)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-8(12)7(4-6)9(13)14/h2-4,12H,1H3,(H,10,11)(H,13,14)

> <Precursor_InChIKey>
GEFDRROBUCULOD-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
195.0531

$$$$
BTM01272
  CDK     09212211122D

 22 22  0  0  1  0  0  0  0  0999 V2000
    1.3183    4.0113    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194    3.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2797    4.0109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5786    3.2607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8778    4.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8780    5.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1767    3.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800    5.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0189    6.2611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5791    6.2607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5151    4.0107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2161    3.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165    4.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9168    5.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175    3.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6180    1.7607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9175    1.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2165    1.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5157    1.0101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9173   -0.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2162   -1.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6181   -1.2399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
 15  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H17NO9S/c1-3(13)12-4(9(17)18)2-22-11-7(16)5(14)6(15)8(21-11)10(19)20/h4-8,11,14-16H,2H2,1H3,(H,12,13)(H,17,18)(H,19,20)/t4-,5?,6?,7?,8?,11?/m0/s1

> <InChIKey>
MZFAYKDRNWVJKW-NVKUKWSTSA-N

> <SMILES>
S(C[C@H](NC(=O)C)C(=O)O)C1C(C(O)C(C(O1)C(O)=O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H17NO9S

> <Major_Isotope_Mass>
339.062402124

> <ALogP>
-2.370499999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01272

> <Reaction>
Thiol glucuronidation

> <Reaction_ID>
BTMR0179

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Acetyl-L-cysteine

> <Precursor_SMILES>
CC(=O)N[C@@H](CS)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1

> <Precursor_InChIKey>
PWKSKIMOESPYIA-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
163.0303

$$$$
BTM01273
  CDK     09212211122D

 30 29  0  0  1  0  0  0  0  0999 V2000
    6.4952   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
  1 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
 13 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H24N4O9S2/c1-7(20)18-10(15(27)28)6-30-29-5-9(13(24)17-4-12(22)23)19-11(21)3-2-8(16)14(25)26/h8-10H,2-6,16H2,1H3,(H,17,24)(H,18,20)(H,19,21)(H,22,23)(H,25,26)(H,27,28)/t8?,9?,10-/m0/s1

> <InChIKey>
JJYNKALXJBMREU-RTBKNWGFSA-N

> <SMILES>
S(C[C@H](NC(=O)C)C(=O)O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H24N4O9S2

> <Major_Isotope_Mass>
468.098470348

> <ALogP>
-3.0857000000000006

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01273

> <Reaction>
GSH-conjugation of sulfhydryl

> <Reaction_ID>
BTMR0221

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Acetyl-L-cysteine

> <Precursor_SMILES>
CC(=O)N[C@@H](CS)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1

> <Precursor_InChIKey>
PWKSKIMOESPYIA-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
163.0303

$$$$
BTM01274
  CDK     09212211122D

 14 13  0  0  1  0  0  0  0  0999 V2000
    7.7942    1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7942   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H12N2O4S/c1-4(10)9-5(3-14)7(13)8-2-6(11)12/h5,14H,2-3H2,1H3,(H,8,13)(H,9,10)(H,11,12)/t5-/m0/s1

> <InChIKey>
XCJSVWUDPJQDTK-YFKPBYRVSA-N

> <SMILES>
SC[C@H](NC(=O)C)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H12N2O4S

> <Major_Isotope_Mass>
220.051777864

> <ALogP>
-1.3358000000000005

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01274

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Acetyl-L-cysteine

> <Precursor_SMILES>
CC(=O)N[C@@H](CS)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1

> <Precursor_InChIKey>
PWKSKIMOESPYIA-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
163.0303

$$$$
BTM01275
  CDK     09212211122D

 28 29  0  0  1  0  0  0  0  0999 V2000
    4.5737    2.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8799    2.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1716    2.1169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8945    4.3794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2008    5.1168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925    4.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779    2.8543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7987    5.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6028    5.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2966    4.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894    2.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158    2.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6694    2.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270    2.1628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6766    4.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302    5.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9287    2.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9391    4.4265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2387    5.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5290    4.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8260    5.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5372    2.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8387    2.1808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2190    2.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199    0.6633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2384    6.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5373    7.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393    7.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  0  0  0  0 
  4  5  1  6  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 10 16  1  0  0  0  0 
 17 14  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H21NO10/c1-7(19)18-10(15(23)24)6-8-2-4-9(5-3-8)27-17-13(22)11(20)12(21)14(28-17)16(25)26/h2-5,10-14,17,20-22H,6H2,1H3,(H,18,19)(H,23,24)(H,25,26)/t10-,11?,12?,13?,14?,17?/m0/s1

> <InChIKey>
NDWCAANDTYIOGN-REEPKIJRSA-N

> <SMILES>
O=C(O)[C@@H](NC(=O)C)CC1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H21NO10

> <Major_Isotope_Mass>
399.11654587199996

> <ALogP>
-1.2273999999999992

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01275

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Acetyl-L-tyrosine

> <Precursor_SMILES>
CC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1

> <Precursor_InChIKey>
CAHKINHBCWCHCF-JTQLQIEISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
223.0844

$$$$
BTM01276
  CDK     09212211122D

 20 20  0  0  1  0  0  0  0  0999 V2000
   -0.9292   -0.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246   -0.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273   -0.8725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2172    1.3711    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5125    2.1275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8152    1.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8226   -0.1161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1105    2.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9145    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809    1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6799    2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644    1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899   -0.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2951   -0.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6909   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3664   -0.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8931   -0.8785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879   -0.1393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5426    1.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6143    1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  0  0  0  0 
  4  5  1  1  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 10 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  2  0  0  0  0 
 18 14  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H13NO7S/c1-7(13)12-10(11(14)15)6-8-2-4-9(5-3-8)19-20(16,17)18/h2-5,10H,6H2,1H3,(H,12,13)(H,14,15)(H,16,17,18)/t10-/m0/s1

> <InChIKey>
TYSGILPROGAIAD-JTQLQIEISA-N

> <SMILES>
O=C(O)[C@@H](NC(=O)C)CC1=CC=C(OS(O)(=O)=O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H13NO7S

> <Major_Isotope_Mass>
303.04127275600007

> <ALogP>
0.18199999999999988

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01276

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Acetyl-L-tyrosine

> <Precursor_SMILES>
CC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1

> <Precursor_InChIKey>
CAHKINHBCWCHCF-JTQLQIEISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
223.0844

$$$$
BTM01277
  CDK     09212211122D

 20 20  0  0  1  0  0  0  0  0999 V2000
    0.6673    6.3673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    4.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9552    4.1109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9478    2.6110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6451    1.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502    2.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6377    0.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2579    4.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5533    4.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8523    4.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1368    4.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1623    2.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4675    1.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633    1.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5387    2.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5362    4.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2409    4.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2483    2.6365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9382    4.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428    4.1237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  0  0  0  0 
  3  4  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  9 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H16N2O5/c1-8(16)15-11(13(20)14-7-12(18)19)6-9-2-4-10(17)5-3-9/h2-5,11,17H,6-7H2,1H3,(H,14,20)(H,15,16)(H,18,19)/t11-/m0/s1

> <InChIKey>
CUAOQOVCMISAHF-NSHDSACASA-N

> <SMILES>
O=C([C@@H](NC(=O)C)CC1=CC=C(O)C=C1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H16N2O5

> <Major_Isotope_Mass>
280.105921612

> <ALogP>
-0.26180000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01277

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Acetyl-L-tyrosine

> <Precursor_SMILES>
CC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1

> <Precursor_InChIKey>
CAHKINHBCWCHCF-JTQLQIEISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
223.0844

$$$$
BTM01278
  CDK     09212211122D

 13 12  0  0  1  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  3  8  1  6  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H12N2O4/c1-4(9-5(2)10)7(13)8-3-6(11)12/h4H,3H2,1-2H3,(H,8,13)(H,9,10)(H,11,12)/t4-/m0/s1

> <InChIKey>
OJEZODIGGOJWJW-BYPYZUCNSA-N

> <SMILES>
O=C([C@@H](NC(=O)C)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H12N2O4

> <Major_Isotope_Mass>
188.079706864

> <ALogP>
-1.807100000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01278

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Acetylalanine

> <Precursor_SMILES>
C[C@H](NC(C)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1

> <Precursor_InChIKey>
KTHDTJVBEPMMGL-VKHMYHEASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
131.0582

$$$$
BTM01279
  CDK     09212211122D

 27 27  0  0  1  0  0  0  0  0999 V2000
    9.4002    4.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4053    3.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1089    2.3454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8073    3.0909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8021    4.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0985    5.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5108    2.3364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5160    0.8364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092    3.0819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2040    4.5819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128    2.3275    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9179    0.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112    3.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3147    2.3185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7070    2.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5956    7.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967    6.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975    7.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969    5.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9974    4.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9869    3.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2773    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782    0.8190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955    3.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8970    2.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873    4.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8843    5.3415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  6  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  2 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 14  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H23NO12/c1-4(17)15-5(2-16)7(19)8(20)6(18)3-26-14-11(23)9(21)10(22)12(27-14)13(24)25/h2,5-12,14,18-23H,3H2,1H3,(H,15,17)(H,24,25)/t5-,6+,7+,8+,9?,10?,11?,12?,14?/m0/s1

> <InChIKey>
WADUVNIKYUNCGP-XBCCHERJSA-N

> <SMILES>
O=C(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)COC1OC(C(O)=O)C(C(C1O)O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H23NO12

> <Major_Isotope_Mass>
397.122025176

> <ALogP>
-4.599900000000001

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01279

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Acetylglucosamine

> <Precursor_SMILES>
CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8+/m0/s1

> <Precursor_InChIKey>
MBLBDJOUHNCFQT-LXGUWJNJSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
221.0899

$$$$
BTM01280
  CDK     09212211122D

 27 27  0  0  1  0  0  0  0  0999 V2000
   -3.9029   -0.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048   -0.4755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.0245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6116    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.0155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136    1.7789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2880    1.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    3.2789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3204    4.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777    4.0334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2725    5.5334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    3.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8758    4.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5961   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    6.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4879    5.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4876    4.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890    5.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5690    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5690    7.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2704    8.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890    8.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939   10.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    7.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4900    8.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  6  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  2 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 12  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H23NO12/c1-4(18)15-5(2-16)7(19)8(20)6(3-17)26-14-11(23)9(21)10(22)12(27-14)13(24)25/h2,5-12,14,17,19-23H,3H2,1H3,(H,15,18)(H,24,25)/t5-,6+,7+,8+,9?,10?,11?,12?,14?/m0/s1

> <InChIKey>
IYQAJHMYEXNRAB-XBCCHERJSA-N

> <SMILES>
O=C(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)CO)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H23NO12

> <Major_Isotope_Mass>
397.12202517599997

> <ALogP>
-4.599900000000001

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01280

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Acetylglucosamine

> <Precursor_SMILES>
CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8+/m0/s1

> <Precursor_InChIKey>
MBLBDJOUHNCFQT-LXGUWJNJSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
221.0899

$$$$
BTM01281
  CDK     09212211122D

 27 27  0  0  1  0  0  0  0  0999 V2000
    7.4555    3.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4607    1.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1642    1.2137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    1.9592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8574    3.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1539    4.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5662    1.2047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5713   -0.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646    1.9502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9681    1.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594    3.4502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9578    4.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5506    5.7047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7623    1.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422    6.4605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433    5.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3441    6.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435    4.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    3.4594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335    1.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239    1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248   -0.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9421    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2436    1.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339    3.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309    4.2188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  6  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  2 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H23NO12/c1-4(18)15-5(2-16)7(20)11(6(19)3-17)26-14-10(23)8(21)9(22)12(27-14)13(24)25/h2,5-12,14,17,19-23H,3H2,1H3,(H,15,18)(H,24,25)/t5-,6+,7+,8?,9?,10?,11+,12?,14?/m0/s1

> <InChIKey>
CKZVWQQEGBQHGV-FFUMJMQYSA-N

> <SMILES>
O=C(N[C@@H](C=O)[C@@H](O)[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@H](O)CO)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H23NO12

> <Major_Isotope_Mass>
397.12202517599997

> <ALogP>
-4.599900000000001

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01281

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Acetylglucosamine

> <Precursor_SMILES>
CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8+/m0/s1

> <Precursor_InChIKey>
MBLBDJOUHNCFQT-LXGUWJNJSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
221.0899

$$$$
BTM01282
  CDK     09212211122D

 27 27  0  0  1  0  0  0  0  0999 V2000
   -1.3036    5.5110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984    4.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032    3.2655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996    4.0200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2945    5.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    6.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    4.0290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1993    3.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    5.5289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5909    6.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    6.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    7.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5949    3.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1260    1.0654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8217    1.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8111    3.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5280    1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2229    1.7881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9081    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9183   -0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250   -1.2207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2589   -2.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5383   -0.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8445   -1.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  6  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  2 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21  8  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H23NO12/c1-4(18)15-5(2-16)11(7(20)6(19)3-17)26-14-10(23)8(21)9(22)12(27-14)13(24)25/h2,5-12,14,17,19-23H,3H2,1H3,(H,15,18)(H,24,25)/t5-,6+,7+,8?,9?,10?,11+,12?,14?/m0/s1

> <InChIKey>
VBDULUWSKCYWTK-FFUMJMQYSA-N

> <SMILES>
O=C(N[C@@H](C=O)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@H](O)[C@H](O)CO)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H23NO12

> <Major_Isotope_Mass>
397.122025176

> <ALogP>
-4.599900000000001

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01282

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Acetylglucosamine

> <Precursor_SMILES>
CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8+/m0/s1

> <Precursor_InChIKey>
MBLBDJOUHNCFQT-LXGUWJNJSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
221.0899

$$$$
BTM01283
  CDK     09212211122D

 19 18  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7272   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6555   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  6  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  2 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  2  0  0  0  0 
 17 14  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H15NO9S/c1-4(11)9-5(2-10)7(13)8(14)6(12)3-18-19(15,16)17/h2,5-8,12-14H,3H2,1H3,(H,9,11)(H,15,16,17)/t5-,6+,7+,8+/m0/s1

> <InChIKey>
NHZWETQZLORZIR-LXGUWJNJSA-N

> <SMILES>
O=C(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)COS(O)(=O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H15NO9S

> <Major_Isotope_Mass>
301.04675206

> <ALogP>
-3.004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01283

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Acetylglucosamine

> <Precursor_SMILES>
CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8+/m0/s1

> <Precursor_InChIKey>
MBLBDJOUHNCFQT-LXGUWJNJSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
221.0899

$$$$
BTM01284
  CDK     09212211122D

 19 18  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3565    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4281    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  2 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  2  0  0  0  0 
 17 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H15NO9S/c1-4(12)9-5(2-10)7(13)8(14)6(3-11)18-19(15,16)17/h2,5-8,11,13-14H,3H2,1H3,(H,9,12)(H,15,16,17)/t5-,6+,7+,8+/m0/s1

> <InChIKey>
SWVZXKUSKNNOGP-LXGUWJNJSA-N

> <SMILES>
O=C(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](OS(O)(=O)=O)CO)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H15NO9S

> <Major_Isotope_Mass>
301.04675206

> <ALogP>
-3.004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01284

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Acetylglucosamine

> <Precursor_SMILES>
CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8+/m0/s1

> <Precursor_InChIKey>
MBLBDJOUHNCFQT-LXGUWJNJSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
221.0899

$$$$
BTM01285
  CDK     09212211122D

 19 18  0  0  1  0  0  0  0  0999 V2000
   10.3923   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209    0.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -1.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  6  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  2 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  2  0  0  0  0 
 17 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H15NO9S/c1-4(12)9-5(2-10)7(14)8(6(13)3-11)18-19(15,16)17/h2,5-8,11,13-14H,3H2,1H3,(H,9,12)(H,15,16,17)/t5-,6+,7+,8+/m0/s1

> <InChIKey>
RKFMAQNDSSSRTH-LXGUWJNJSA-N

> <SMILES>
O=C(N[C@@H](C=O)[C@@H](O)[C@H](OS(O)(=O)=O)[C@H](O)CO)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H15NO9S

> <Major_Isotope_Mass>
301.04675206

> <ALogP>
-3.004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01285

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Acetylglucosamine

> <Precursor_SMILES>
CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8+/m0/s1

> <Precursor_InChIKey>
MBLBDJOUHNCFQT-LXGUWJNJSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
221.0899

$$$$
BTM01286
  CDK     09212211122D

 19 18  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0082    0.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9724    2.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  6  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  2 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  2  0  0  0  0 
 17  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H15NO9S/c1-4(12)9-5(2-10)8(18-19(15,16)17)7(14)6(13)3-11/h2,5-8,11,13-14H,3H2,1H3,(H,9,12)(H,15,16,17)/t5-,6+,7+,8+/m0/s1

> <InChIKey>
QRHRHJJLKRFDMQ-LXGUWJNJSA-N

> <SMILES>
O=C(N[C@@H](C=O)[C@@H](OS(O)(=O)=O)[C@H](O)[C@H](O)CO)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H15NO9S

> <Major_Isotope_Mass>
301.04675206

> <ALogP>
-3.004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01286

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Acetylglucosamine

> <Precursor_SMILES>
CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8+/m0/s1

> <Precursor_InChIKey>
MBLBDJOUHNCFQT-LXGUWJNJSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
221.0899

$$$$
BTM01287
  CDK     09212211122D

 28 30  0  0  0  0  0  0  0  0999 V2000
    7.3029   -1.3577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1486    0.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7793    0.7468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5643   -0.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1950    0.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800   -0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500    0.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300   -1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300    0.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5500    1.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0600    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1628    2.9591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500   -2.3600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800   -1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3636    1.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6549    3.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2799    4.4966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7722    4.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6498    3.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1409    3.6151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0468    2.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9344    0.8629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5325    1.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252    0.5373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3800    6.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8715    6.1868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4963    7.2396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  7 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
  8 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  6 15  2  0  0  0  0 
  2 16  1  0  0  0  0 
 17 13  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H22N2O8/c1-8(21)19-5-4-9-7-20-12-3-2-10(6-11(9)12)27-18-15(24)13(22)14(23)16(28-18)17(25)26/h2-3,6-7,13-16,18,20,22-24H,4-5H2,1H3,(H,19,21)(H,25,26)

> <InChIKey>
DRKQFNYKSNWOTC-UHFFFAOYSA-N

> <SMILES>
O=C(NCCC=1C2=C(C=CC(=C2)OC3OC(C(O)C(O)C3O)C(O)=O)NC1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H22N2O8

> <Major_Isotope_Mass>
394.13761566399995

> <ALogP>
-0.5869999999999992

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01287

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Acetylserotonin

> <Precursor_SMILES>
CC(=O)NCCC1=CNC2=C1C=C(O)C=C2

> <Precursor_InChI>
InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)

> <Precursor_InChIKey>
MVAWJSIDNICKHF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
218.1055

$$$$
BTM01288
  CDK     09212211122D

 14 13  0  0  0  0  0  0  0  0999 V2000
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H14N2O4/c1-2-3-6(11)9-4-7(12)10-5-8(13)14/h2-5H2,1H3,(H,9,11)(H,10,12)(H,13,14)

> <InChIKey>
UEPPOWAPXAHGNR-UHFFFAOYSA-N

> <SMILES>
O=C(CNC(=O)CCC)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H14N2O4

> <Major_Isotope_Mass>
202.095356928

> <ALogP>
-2.1149000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01288

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Butyrylglycine

> <Precursor_SMILES>
CCCC(=O)NCC(O)=O

> <Precursor_InChI>
InChI=1S/C6H11NO3/c1-2-3-5(8)7-4-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)

> <Precursor_InChIKey>
WPSSBBPLVMTKRN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
145.0738

$$$$
BTM01289
  CDK     09212211122D

 16 15  0  0  0  0  0  0  0  0999 V2000
    5.1962   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H18N2O4/c1-2-3-4-5-8(13)11-6-9(14)12-7-10(15)16/h2-7H2,1H3,(H,11,13)(H,12,14)(H,15,16)

> <InChIKey>
ZEXXFLYMLCEOCG-UHFFFAOYSA-N

> <SMILES>
O=C(CNC(=O)CCCCC)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H18N2O4

> <Major_Isotope_Mass>
230.126657056

> <ALogP>
-2.690899999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01289

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
BTM01049

> <Precursor_SMILES>
O=C(CCCCC)NCC(O)=O

> <Precursor_InChI>
InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)

> <Precursor_InChIKey>
UPCKIPHSXMXJOX-UHFFFAOYSA-N

> <Precursor_ALogP>
-1.8542999999999994

> <Precursor_Major_Isotope_Mass>
173.10519333999997

$$$$
BTM01290
  CDK     09212211122D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -1.3100   -2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168   -0.4755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    1.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343    4.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -2.7300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822    4.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832    7.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822    7.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871    8.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364    7.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811    4.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4802    4.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1808    2.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
 10  8  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H16N2O9/c11-10(19)12-2-1-3(13)20-9-6(16)4(14)5(15)7(21-9)8(17)18/h4-7,9,14-16H,1-2H2,(H,17,18)(H3,11,12,19)

> <InChIKey>
WNMAIHVHCGWUEI-UHFFFAOYSA-N

> <SMILES>
O=C(NCCC(=O)OC1OC(C(O)C(O)C1O)C(O)=O)N

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H16N2O9

> <Major_Isotope_Mass>
308.085580092

> <ALogP>
-2.6232999999999995

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01290

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Carbamoyl-beta-alanine

> <Precursor_SMILES>
NC(=O)NCCC(O)=O

> <Precursor_InChI>
InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)

> <Precursor_InChIKey>
JSJWCHRYRHKBBW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
132.0534

$$$$
BTM01291
  CDK     09212211122D

 21 21  0  0  0  0  0  0  0  0999 V2000
    1.2995   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976   -3.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -5.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1963   -6.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960   -7.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969   -8.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4950   -8.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14  9  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 16 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H16N2O9/c13-3(14)1-2-11-10(20)12-8-6(17)4(15)5(16)7(21-8)9(18)19/h4-8,15-17H,1-2H2,(H,13,14)(H,18,19)(H2,11,12,20)

> <InChIKey>
WQMBREDOGDELRC-UHFFFAOYSA-N

> <SMILES>
O=C(NCCC(=O)O)NC1C(C(O)C(C(O1)C(O)=O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H16N2O9

> <Major_Isotope_Mass>
308.085580092

> <ALogP>
-2.7720000000000002

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01291

> <Reaction>
N-Glucuronidation of amide

> <Reaction_ID>
BTMR0172

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Carbamoyl-beta-alanine

> <Precursor_SMILES>
NC(=O)NCCC(O)=O

> <Precursor_InChI>
InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)

> <Precursor_InChIKey>
JSJWCHRYRHKBBW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
132.0534

$$$$
BTM01292
  CDK     09212211122D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H11N3O4/c7-6(13)8-2-1-4(10)9-3-5(11)12/h1-3H2,(H,9,10)(H,11,12)(H3,7,8,13)

> <InChIKey>
UVVJSBLIPXYEAB-UHFFFAOYSA-N

> <SMILES>
O=C(NCCC(=O)NCC(O)=O)N

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H11N3O4

> <Major_Isotope_Mass>
189.07495583199997

> <ALogP>
-1.6577000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01292

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Carbamoyl-beta-alanine

> <Precursor_SMILES>
NC(=O)NCCC(O)=O

> <Precursor_InChI>
InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)

> <Precursor_InChIKey>
JSJWCHRYRHKBBW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
132.0534

$$$$
BTM01293
  CDK     09212211122D

 32 35  0  0  0  0  0  0  0  0999 V2000
   -4.1789    1.5002    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5800    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2800    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900    1.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879    2.5207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900   -1.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2800   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5800   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879   -2.5207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5568    3.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577    4.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245    5.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096    6.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2106    5.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8773    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2506    1.2996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7515    1.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5017    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0017    0.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7510   -1.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5012   -2.5971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2502   -1.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006   -2.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5010    2.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0010    2.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7506    3.8984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  4 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2 13  1  0  0  0  0 
  9 14  2  0  0  0  0 
  5 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 15 20  1  0  0  0  0 
  8 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H19ClN2O8/c22-9-6-7-11-12(8-9)24(10-4-2-1-3-5-10)20(29)13(19(28)23-11)17-15(26)14(25)16(27)18(32-17)21(30)31/h1-8,13-18,25-27H,(H,23,28)(H,30,31)

> <InChIKey>
SFCSNGOMRMSVCT-UHFFFAOYSA-N

> <SMILES>
ClC1=CC=2N(C(=O)C(C(NC2C=C1)=O)C3OC(C(O)C(O)C3O)C(O)=O)C4=CC=CC=C4

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H19ClN2O8

> <Major_Isotope_Mass>
462.082993248

> <ALogP>
0.8328999999999983

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01293

> <Reaction>
1,3-Dicarbonyl C-glucuronidation

> <Reaction_ID>
BTMR0181

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Desmethylclobazam

> <Precursor_SMILES>
ClC1=CC2=C(NC(=O)CC(=O)N2C2=CC=CC=C2)C=C1

> <Precursor_InChI>
InChI=1S/C15H11ClN2O2/c16-10-6-7-12-13(8-10)18(11-4-2-1-3-5-11)15(20)9-14(19)17-12/h1-8H,9H2,(H,17,19)

> <Precursor_InChIKey>
RRTVVRIFVKKTJK-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
286.0509

$$$$
BTM01294
  CDK     09212211122D

 12 11  0  0  1  0  0  0  0  0999 V2000
    7.7942   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
  1 11  1  0  0  0  0 
  1 12  1  0  0  0  0 
M  CHG  1   1   1
M  END
> <InChI>
InChI=1S/C7H13NO3S/c1-12(2)4-3-6(7(10)11)8-5-9/h5-6H,3-4H2,1-2H3,(H-,8,9,10,11)/p+1/t6-/m0/s1

> <InChIKey>
MMHSMKYYQGLKAN-LURJTMIESA-O

> <SMILES>
[S+](CC[C@H](NC=O)C(=O)O)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H14NO3S

> <Major_Isotope_Mass>
192.06943930799997

> <ALogP>
-1.1723999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01294

> <Reaction>
Thioether S-methylation

> <Reaction_ID>
BTMR0214

> <Enzyme(s)>
EC 2.1.1.96

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Formylmethionine

> <Precursor_SMILES>
CSCC[C@H](NC=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1

> <Precursor_InChIKey>
PYUSHNKNPOHWEZ-YFKPBYRVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
177.0459

$$$$
BTM01295
  CDK     09212211122D

 15 14  0  0  1  0  0  0  0  0999 V2000
   10.3923    2.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4952   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  1 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H14N2O4S/c1-15-3-2-6(10-5-11)8(14)9-4-7(12)13/h5-6H,2-4H2,1H3,(H,9,14)(H,10,11)(H,12,13)/t6-/m0/s1

> <InChIKey>
HSZRWGIDBCZBQN-LURJTMIESA-N

> <SMILES>
S(CC[C@H](NC=O)C(=O)NCC(O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H14N2O4S

> <Major_Isotope_Mass>
234.067427928

> <ALogP>
-1.5207000000000008

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01295

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Formylmethionine

> <Precursor_SMILES>
CSCC[C@H](NC=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1

> <Precursor_InChIKey>
PYUSHNKNPOHWEZ-YFKPBYRVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
177.0459

$$$$
BTM01296
  CDK     09212211122D

 17 16  0  0  0  0  0  0  0  0999 V2000
   11.6913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H20N2O4/c1-2-3-4-5-6-9(14)12-7-10(15)13-8-11(16)17/h2-8H2,1H3,(H,12,14)(H,13,15)(H,16,17)

> <InChIKey>
FHEUSUMOJBAFTR-UHFFFAOYSA-N

> <SMILES>
O=C(CNC(=O)CCCCCC)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H20N2O4

> <Major_Isotope_Mass>
244.14230712

> <ALogP>
-2.9788999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01296

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Heptanoylglycine

> <Precursor_SMILES>
CCCCCCC(=O)NCC(O)=O

> <Precursor_InChI>
InChI=1S/C9H17NO3/c1-2-3-4-5-6-8(11)10-7-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13)

> <Precursor_InChIKey>
RNFCYFVPNIXAHP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
187.1208

$$$$
BTM01297
  CDK     09212211122D

 27 28  0  0  0  0  0  0  0  0999 V2000
    5.1118    3.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101    3.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8050    5.4893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    3.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    3.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0424    3.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -0.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    1.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373    1.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1014    6.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214    5.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7214    6.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7214    7.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0225    8.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214    8.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4264    9.9937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1014    7.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8028    8.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0203    5.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3195    6.2433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0201    3.9935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
  7 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  4 15  1  0  0  0  0 
  3 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H21NO9/c1-7(2)18-14(22)8-3-5-9(6-4-8)16(25)27-17-12(21)10(19)11(20)13(26-17)15(23)24/h3-7,10-13,17,19-21H,1-2H3,(H,18,22)(H,23,24)

> <InChIKey>
OYMHQCZLDAVLQX-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C2=CC=C(C(=O)NC(C)C)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H21NO9

> <Major_Isotope_Mass>
383.121631252

> <ALogP>
-1.0875999999999981

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01297

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Isopropylterephthalamic acid

> <Precursor_SMILES>
CC(C)NC(=O)C1=CC=C(C=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C11H13NO3/c1-7(2)12-10(13)8-3-5-9(6-4-8)11(14)15/h3-7H,1-2H3,(H,12,13)(H,14,15)

> <Precursor_InChIKey>
PRCGIFCKPACTDG-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
207.0895

$$$$
BTM01298
  CDK     09212211122D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.1507    4.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998    2.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9259    1.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3436    2.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6303    1.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5629    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8367   -0.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876   -2.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1595    0.0980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4334   -0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7562    0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3843   -2.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2933   -0.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9934    0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.6742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1193    1.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1684    0.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7965    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5226    1.7972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
  6 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  3 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H16N2O4/c1-8(2)15-13(19)10-5-3-9(4-6-10)12(18)14-7-11(16)17/h3-6,8H,7H2,1-2H3,(H,14,18)(H,15,19)(H,16,17)

> <InChIKey>
SWRXTGQAAJTPQJ-UHFFFAOYSA-N

> <SMILES>
O=C(C1=CC=C(C(=O)NC(C)C)C=C1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H16N2O4

> <Major_Isotope_Mass>
264.111006992

> <ALogP>
-0.12199999999999989

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01298

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Isopropylterephthalamic acid

> <Precursor_SMILES>
CC(C)NC(=O)C1=CC=C(C=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C11H13NO3/c1-7(2)12-10(13)8-3-5-9(6-4-8)11(14)15/h3-7H,1-2H3,(H,12,13)(H,14,15)

> <Precursor_InChIKey>
PRCGIFCKPACTDG-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
207.0895

$$$$
BTM01299
  CDK     09212211122D

 15 14  0  0  0  0  0  0  0  0999 V2000
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H16N2O4/c1-6(2)3-7(12)10-4-8(13)11-5-9(14)15/h6H,3-5H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)

> <InChIKey>
DGGMVJBMXNMHRZ-UHFFFAOYSA-N

> <SMILES>
O=C(CNC(=O)CC(C)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H16N2O4

> <Major_Isotope_Mass>
216.111006992

> <ALogP>
-1.3053000000000008

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01299

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Isovaleroylglycine

> <Precursor_SMILES>
CC(C)CC(=O)NCC(O)=O

> <Precursor_InChI>
InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)

> <Precursor_InChIKey>
ZRQXMKMBBMNNQC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
159.0895

$$$$
BTM01300
  CDK     09212211122D

 20 21  0  0  1  0  0  0  0  0999 V2000
   -5.2929    6.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9244    6.7862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7082    5.9082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2784    6.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3963    5.1642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1037    5.1693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743    3.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6949    4.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8577   -1.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080   -0.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920   -0.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582    1.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1082    2.5529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582    3.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482    3.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0989    5.1715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    2.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6082    2.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482    1.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0946   -0.0482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  6  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H16N2O8/c13-5-6(14)8(9(16)17)20-10(7(5)15)19-4-1-2-12(3-4)11-18/h4-8,10,13-15H,1-3H2,(H,16,17)/t4-,5?,6?,7?,8?,10?/m0/s1

> <InChIKey>
KARBSKKISQTFTA-XDPSOMMASA-N

> <SMILES>
O=NN1C[C@@H](OC2OC(C(O)=O)C(C(C2O)O)O)CC1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H16N2O8

> <Major_Isotope_Mass>
292.090665472

> <ALogP>
-2.534

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01300

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Nitroso-3-hydroxypyrrolidine

> <Precursor_SMILES>
OC1CCN(C1)N=O

> <Precursor_InChI>
InChI=1S/C4H8N2O2/c7-4-1-2-6(3-4)5-8/h4,7H,1-3H2/t4-/m0/s1

> <Precursor_InChIKey>
XDZKGLWJXJTZJZ-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
116.0585

$$$$
BTM01301
  CDK     09212211122D

 12 12  0  0  1  0  0  0  0  0999 V2000
    4.1167   -0.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8176   -0.8034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5186   -0.0534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1428   -0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8569    0.4521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3486    0.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1069    1.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3528    1.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7226    1.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2308    1.5077    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8829    2.1659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6449    2.9494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 10  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C4H8N2O5S/c7-5-6-2-1-4(3-6)11-12(8,9)10/h4H,1-3H2,(H,8,9,10)/t4-/m0/s1

> <InChIKey>
BTLPTJWCLYWJSK-BYPYZUCNSA-N

> <SMILES>
O=NN1C[C@@H](OS(O)(=O)=O)CC1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C4H8N2O5S

> <Major_Isotope_Mass>
196.015392356

> <ALogP>
-0.9381000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01301

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Nitroso-3-hydroxypyrrolidine

> <Precursor_SMILES>
OC1CCN(C1)N=O

> <Precursor_InChI>
InChI=1S/C4H8N2O2/c7-4-1-2-6(3-4)5-8/h4,7H,1-3H2/t4-/m0/s1

> <Precursor_InChIKey>
XDZKGLWJXJTZJZ-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
116.0585

$$$$
BTM01302
  CDK     09212211122D

 25 26  0  0  1  0  0  0  0  0999 V2000
   -4.8713    8.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8713    6.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722    5.7573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2732    6.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9742    5.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9742    4.2573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249    6.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6239    5.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9234    6.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2225    5.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2220    4.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225    3.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6234    4.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722    4.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8713    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8708    2.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1698    1.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4693    2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4698    3.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1708    4.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0674    6.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7684    5.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7684    4.2573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4693    6.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1703    5.7573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  8 13  1  0  0  0  0 
  3 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 15 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H20N2O4/c22-17(12-15-9-5-2-6-10-15)21-16(19(25)20-13-18(23)24)11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,20,25)(H,21,22)(H,23,24)/t16-/m0/s1

> <InChIKey>
DOPXSQMEXIQSPF-INIZCTEOSA-N

> <SMILES>
O=C([C@@H](NC(=O)CC1=CC=CC=C1)CC2=CC=CC=C2)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H20N2O4

> <Major_Isotope_Mass>
340.14230712

> <ALogP>
1.5773000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01302

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Phenylacetylphenylalanine

> <Precursor_SMILES>
OC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CC1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C17H17NO3/c19-16(12-14-9-5-2-6-10-14)18-15(17(20)21)11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,18,19)(H,20,21)/t15-/m0/s1

> <Precursor_InChIKey>
LIIPHJDKZNTNII-HNNXBMFYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
283.1208

$$$$
BTM01303
  CDK     09212211122D

 13 12  0  0  0  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H12N2O4/c1-2-5(10)8-3-6(11)9-4-7(12)13/h2-4H2,1H3,(H,8,10)(H,9,11)(H,12,13)

> <InChIKey>
DKPVCUCPLQDSDI-UHFFFAOYSA-N

> <SMILES>
O=C(CNC(=O)CC)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H12N2O4

> <Major_Isotope_Mass>
188.079706864

> <ALogP>
-1.8269000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01303

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Propionylglycine

> <Precursor_SMILES>
CCC(=O)NCC(O)=O

> <Precursor_InChI>
InChI=1S/C5H9NO3/c1-2-4(7)6-3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)

> <Precursor_InChIKey>
WOMAZEJKVZLLFE-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
131.0582

$$$$
BTM01304
  CDK     09212211122D

 25 25  0  0  1  0  0  0  0  0999 V2000
   -0.6508   -7.1260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9497   -6.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2488   -7.1256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9494   -4.8758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2483   -4.1256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5475   -4.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5477   -6.3754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8464   -4.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6503   -4.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6486   -4.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478   -4.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480   -2.6264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2467   -4.8766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4435   -4.8760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1444   -4.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8449   -4.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8452   -6.3768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5459   -4.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5464   -2.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8459   -1.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449   -2.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4441   -1.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8456   -0.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1446    0.3751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5465    0.3746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 13  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 20 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H20N2O10/c1-4(16)14-5(12(21)22)2-3-6(17)15-11-9(20)7(18)8(19)10(25-11)13(23)24/h5,7-11,18-20H,2-3H2,1H3,(H,14,16)(H,15,17)(H,21,22)(H,23,24)/t5-,7?,8?,9?,10?,11?/m0/s1

> <InChIKey>
AVYOUXBFPMRZMW-QLAVTILXSA-N

> <SMILES>
O=C(O)[C@@H](NC(=O)C)CCC(=O)NC1C(C(O)C(C(O1)C(O)=O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H20N2O10

> <Major_Isotope_Mass>
364.11179484

> <ALogP>
-3.8607000000000005

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01304

> <Reaction>
N-Glucuronidation of amide

> <Reaction_ID>
BTMR0172

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
N2-Acetyl-L-glutamine

> <Precursor_SMILES>
CC(=O)N[C@@H](CCC(N)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1

> <Precursor_InChIKey>
KSMRODHGGIIXDV-YFKPBYRVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
188.0797

$$$$
BTM01305
  CDK     09212211122D

 17 16  0  0  1  0  0  0  0  0999 V2000
    5.1962    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4952   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H15N3O5/c1-5(13)12-6(2-3-7(10)14)9(17)11-4-8(15)16/h6H,2-4H2,1H3,(H2,10,14)(H,11,17)(H,12,13)(H,15,16)/t6-/m0/s1

> <InChIKey>
QEBJQFSWFFVVKY-LURJTMIESA-N

> <SMILES>
O=C([C@@H](NC(=O)C)CCC(=O)N)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H15N3O5

> <Major_Isotope_Mass>
245.10117058

> <ALogP>
-2.7464000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01305

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
N2-Acetyl-L-glutamine

> <Precursor_SMILES>
CC(=O)N[C@@H](CCC(N)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1

> <Precursor_InChIKey>
KSMRODHGGIIXDV-YFKPBYRVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
188.0797

$$$$
BTM01306
  CDK     09212211122D

 59 63  0  0  1  0  0  0  0  0999 V2000
    7.5900    0.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0900    0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3400    1.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0900    3.0200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3400    4.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8400    4.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0900    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5900    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400    4.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600    4.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100    3.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9100    3.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6600    1.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1600    1.7200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9080    3.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4080    3.0224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1606    1.7239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6615    1.7255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4097    3.0255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.9097    3.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6571    4.3240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1563    4.3225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4047    5.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4053    5.6241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4130    0.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9100    0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1600   -0.8700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6600   -0.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9100   -2.1700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4100   -2.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600   -0.8700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8400   -0.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5900   -2.1700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0900   -2.1700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8400   -0.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3400   -0.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400   -3.4690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102    0.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604   -3.4692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606   -3.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1604   -3.4678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9108   -4.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9100   -2.1688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4100   -2.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1598   -0.8694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1602   -3.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5900    3.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6339   -8.6604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3882   -7.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425   -6.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882   -7.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6431   -6.0716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1612   -6.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9022   -7.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4022   -7.3642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1349   -8.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8765   -9.9782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6291   -8.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8715   -9.9561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  1  0  0  0 
 16 15  1  6  0  0  0 
 16 17  1  0  0  0  0 
 18 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  1  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 22  1  0  0  0  0 
 22 23  1  6  0  0  0 
 21 24  1  6  0  0  0 
 18 25  1  6  0  0  0 
 14 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  6  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  2  0  0  0  0 
  2 36  1  0  0  0  0 
 34 37  1  1  0  0  0 
 33 37  1  6  0  0  0 
 31 38  1  1  0  0  0 
 29 39  1  1  0  0  0 
 29 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  6  0  0  0 
 41 43  1  0  0  0  0 
 27 43  1  0  0  0  0 
 43 44  1  1  0  0  0 
 44 45  2  0  0  0  0 
 44 46  1  0  0  0  0 
  4 47  1  1  0  0  0 
 48 49  1  0  0  0  0 
 49 50  2  0  0  0  0 
 49 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52 53  1  0  0  0  0 
 53 42  1  0  0  0  0 
 53 54  1  0  0  0  0 
 54 55  1  0  0  0  0 
 54 56  1  0  0  0  0 
 56 57  1  0  0  0  0 
 56 58  1  0  0  0  0 
 51 58  1  0  0  0  0 
 58 59  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C39H55NO19/c1-18-10-8-6-4-3-5-7-9-11-21(55-37-30(44)28(40)29(43)19(2)54-37)15-24-27(35(48)49)25(57-38-33(47)31(45)32(46)34(58-38)36(50)51)17-39(52,59-24)16-20(41)14-23-22(56-23)12-13-26(42)53-18/h3-9,11-13,18-25,27-34,37-38,41,43-47,52H,10,14-17,40H2,1-2H3,(H,48,49)(H,50,51)/b4-3+,7-5+,8-6+,11-9+,13-12+/t18-,19-,20+,21+,22-,23-,24+,25+,27+,28+,29-,30+,31?,32?,33?,34?,37+,38?,39-/m1/s1

> <InChIKey>
XFJYCCDYIQYVKA-IMHXEYEGSA-N

> <SMILES>
O=C\1O[C@@H](C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@@H]2O)N)C)C[C@@H]3O[C@@](C[C@H](C[C@@H]4[C@@H](/C=C1)O4)O)(O)C[C@H](OC5OC(C(O)=O)C(C(C5O)O)O)[C@H]3C(=O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C39H55NO19

> <Major_Isotope_Mass>
841.3368285399999

> <ALogP>
-4.751799999999999

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01306

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Natamycin

> <Precursor_SMILES>
[H][C@@]12C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(O)=O)[C@]([H])(C[C@@H](O[C@]4([H])O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O)\C=C\C=C\C=C\C=C\C[C@@H](C)OC(=O)\C=C\[C@H]1O2)O3

> <Precursor_InChI>
InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)/b4-3+,7-5+,8-6+,11-9+,13-12+/t18-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30+,32+,33-/m1/s1

> <Precursor_InChIKey>
NCXMLFZGDNKEPB-FFPOYIOWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
665.3047

$$$$
BTM01307
  CDK     09212211122D

 59 63  0  0  1  0  0  0  0  0999 V2000
    5.3425    0.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649    0.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503    2.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3146    3.4557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8018    4.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3246    5.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8117    6.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3345    6.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6299    5.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071    5.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0714    4.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5486    5.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5130    3.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9902    4.1290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5011    5.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9779    5.8021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9445    4.6540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4223    4.9161    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.9334    6.3263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.4102    6.5891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9668    7.4744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4890    7.2123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5235    8.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4779    8.8847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3879    3.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9528    2.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4399    1.5784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9627    1.3179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4499   -0.0926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9726   -0.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083    0.7970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5311    0.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182   -0.8740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4590   -1.1345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4233    0.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9005   -0.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -2.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0451    1.9469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9372   -1.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4146   -1.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8915   -0.9799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8560   -2.1287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4041    0.4295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8812    0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3940    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8456   -0.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7919    3.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1337   -2.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6337   -2.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8801   -3.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707    0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6699    0.2932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949    1.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6534    2.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0924    4.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1766    2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9342    4.1820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9190    1.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8590    1.5617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  1  0  0  0 
 16 15  1  6  0  0  0 
 16 17  1  0  0  0  0 
 18 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  1  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 22  1  0  0  0  0 
 22 23  1  6  0  0  0 
 21 24  1  6  0  0  0 
 18 25  1  6  0  0  0 
 14 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  6  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  2  0  0  0  0 
  2 36  1  0  0  0  0 
 34 37  1  1  0  0  0 
 33 37  1  6  0  0  0 
 31 38  1  1  0  0  0 
 29 39  1  1  0  0  0 
 29 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  6  0  0  0 
 41 43  1  0  0  0  0 
 27 43  1  0  0  0  0 
 43 44  1  1  0  0  0 
 44 45  2  0  0  0  0 
 44 46  1  0  0  0  0 
  4 47  1  1  0  0  0 
 48 49  1  0  0  0  0 
 49 50  2  0  0  0  0 
 49 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52 53  1  0  0  0  0 
 53 38  1  0  0  0  0 
 53 54  1  0  0  0  0 
 54 55  1  0  0  0  0 
 54 56  1  0  0  0  0 
 56 57  1  0  0  0  0 
 56 58  1  0  0  0  0 
 51 58  1  0  0  0  0 
 58 59  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C39H55NO19/c1-18-10-8-6-4-3-5-7-9-11-20(55-37-30(44)28(40)29(43)19(2)54-37)14-25-27(35(48)49)22(41)17-39(52,59-25)16-21(15-24-23(57-24)12-13-26(42)53-18)56-38-33(47)31(45)32(46)34(58-38)36(50)51/h3-9,11-13,18-25,27-34,37-38,41,43-47,52H,10,14-17,40H2,1-2H3,(H,48,49)(H,50,51)/b4-3+,7-5+,8-6+,11-9+,13-12+/t18-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30+,31?,32?,33?,34?,37+,38?,39-/m1/s1

> <InChIKey>
CNOFAWZURMQHJB-XIQXJNHISA-N

> <SMILES>
O=C\1O[C@@H](C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@@H]2O)N)C)C[C@@H]3O[C@@](C[C@H](C[C@@H]4[C@@H](/C=C1)O4)OC5OC(C(O)=O)C(C(C5O)O)O)(O)C[C@H](O)[C@H]3C(=O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C39H55NO19

> <Major_Isotope_Mass>
841.3368285399999

> <ALogP>
-4.751799999999999

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01307

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Natamycin

> <Precursor_SMILES>
[H][C@@]12C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(O)=O)[C@]([H])(C[C@@H](O[C@]4([H])O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O)\C=C\C=C\C=C\C=C\C[C@@H](C)OC(=O)\C=C\[C@H]1O2)O3

> <Precursor_InChI>
InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)/b4-3+,7-5+,8-6+,11-9+,13-12+/t18-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30+,32+,33-/m1/s1

> <Precursor_InChIKey>
NCXMLFZGDNKEPB-FFPOYIOWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
665.3047

$$$$
BTM01308
  CDK     09212211122D

 59 63  0  0  1  0  0  0  0  0999 V2000
  -10.4462   -9.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6909   -8.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4300   -7.3597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9309   -7.3557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.6786   -6.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9255   -4.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6732   -3.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9201   -2.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4193   -2.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6662   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1654   -0.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4123    0.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9114    0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1583    1.7210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9072    3.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1561    4.3190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6552    4.3180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9031    5.6167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6517    6.9165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9006    8.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1525    6.9176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9047    5.6188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4047    5.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9012    8.2174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031    5.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6662    1.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184    0.4206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6715   -0.8766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238   -2.1779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6769   -3.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1777   -3.4711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9308   -4.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1831   -6.0697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9362   -7.3669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4370   -7.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1901   -8.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4362   -7.3705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9244   -2.1702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1765   -3.4786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240   -2.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715   -0.8833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8285   -0.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186    0.4171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6657    1.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4129    3.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8342    1.7112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6840   -8.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1285   12.1386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3848   10.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8848   10.8288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1410    9.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3970    8.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1532    6.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6432    6.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4000    5.6324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3970    8.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8970    8.2629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6310    9.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3714   10.8520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 16 15  1  1  0  0  0 
 16 17  1  0  0  0  0 
 18 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  6  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 22  1  0  0  0  0 
 22 23  1  1  0  0  0 
 21 24  1  1  0  0  0 
 18 25  1  1  0  0  0 
 14 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  1  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  2  0  0  0  0 
  2 36  1  0  0  0  0 
 34 37  1  6  0  0  0 
 33 37  1  1  0  0  0 
 31 38  1  6  0  0  0 
 29 39  1  6  0  0  0 
 29 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  1  0  0  0 
 41 43  1  0  0  0  0 
 27 43  1  0  0  0  0 
 43 44  1  6  0  0  0 
 44 45  2  0  0  0  0 
 44 46  1  0  0  0  0 
  4 47  1  6  0  0  0 
 48 49  1  0  0  0  0 
 49 50  2  0  0  0  0 
 49 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52 53  1  0  0  0  0 
 53 23  1  0  0  0  0 
 53 54  1  0  0  0  0 
 54 55  1  0  0  0  0 
 54 56  1  0  0  0  0 
 56 57  1  0  0  0  0 
 56 58  1  0  0  0  0 
 51 58  1  0  0  0  0 
 58 59  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C39H55NO19/c1-18-10-8-6-4-3-5-7-9-11-21(55-38-33(28(40)29(44)19(2)54-38)57-37-32(47)30(45)31(46)34(58-37)36(50)51)15-25-27(35(48)49)22(42)17-39(52,59-25)16-20(41)14-24-23(56-24)12-13-26(43)53-18/h3-9,11-13,18-25,27-34,37-38,41-42,44-47,52H,10,14-17,40H2,1-2H3,(H,48,49)(H,50,51)/b4-3+,7-5+,8-6+,11-9+,13-12+/t18-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30?,31?,32?,33+,34?,37?,38+,39-/m1/s1

> <InChIKey>
ATZPEJIRYBQGGM-TVFZNYJBSA-N

> <SMILES>
O=C\1O[C@@H](C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@@H]2OC3OC(C(O)=O)C(C(C3O)O)O)N)C)C[C@@H]4O[C@@](C[C@H](C[C@@H]5[C@@H](/C=C1)O5)O)(O)C[C@H](O)[C@H]4C(=O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C39H55NO19

> <Major_Isotope_Mass>
841.3368285399999

> <ALogP>
-4.751799999999999

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01308

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Natamycin

> <Precursor_SMILES>
[H][C@@]12C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(O)=O)[C@]([H])(C[C@@H](O[C@]4([H])O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O)\C=C\C=C\C=C\C=C\C[C@@H](C)OC(=O)\C=C\[C@H]1O2)O3

> <Precursor_InChI>
InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)/b4-3+,7-5+,8-6+,11-9+,13-12+/t18-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30+,32+,33-/m1/s1

> <Precursor_InChIKey>
NCXMLFZGDNKEPB-FFPOYIOWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
665.3047

$$$$
BTM01309
  CDK     09212211122D

 59 63  0  0  1  0  0  0  0  0999 V2000
    7.5900    0.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0900    0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3400    1.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0900    3.0200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3400    4.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8400    4.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0900    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5900    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400    4.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600    4.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100    3.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9100    3.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6600    1.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1600    1.7200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9080    3.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4080    3.0224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1606    1.7239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6615    1.7255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4097    3.0255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.9097    3.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6571    4.3240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1563    4.3225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4047    5.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4053    5.6241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4130    0.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9100    0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1600   -0.8700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6600   -0.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9100   -2.1700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4100   -2.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600   -0.8700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8400   -0.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5900   -2.1700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0900   -2.1700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8400   -0.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3400   -0.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400   -3.4690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102    0.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604   -3.4692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606   -3.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1604   -3.4678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9108   -4.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9100   -2.1688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4100   -2.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1598   -0.8694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1602   -3.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5900    3.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6314    9.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8881    8.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3881    8.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6447    6.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9012    5.6442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6577    4.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1477    4.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9049    3.0405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9011    5.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4011    5.6716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1347    6.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8747    8.2601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  1  0  0  0 
 16 15  1  6  0  0  0 
 16 17  1  0  0  0  0 
 18 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  1  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 22  1  0  0  0  0 
 22 23  1  6  0  0  0 
 21 24  1  6  0  0  0 
 18 25  1  6  0  0  0 
 14 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  6  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  2  0  0  0  0 
  2 36  1  0  0  0  0 
 34 37  1  1  0  0  0 
 33 37  1  6  0  0  0 
 31 38  1  1  0  0  0 
 29 39  1  1  0  0  0 
 29 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  6  0  0  0 
 41 43  1  0  0  0  0 
 27 43  1  0  0  0  0 
 43 44  1  1  0  0  0 
 44 45  2  0  0  0  0 
 44 46  1  0  0  0  0 
  4 47  1  1  0  0  0 
 48 49  1  0  0  0  0 
 49 50  2  0  0  0  0 
 49 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52 53  1  0  0  0  0 
 53 20  1  0  0  0  0 
 53 54  1  0  0  0  0 
 54 55  1  0  0  0  0 
 54 56  1  0  0  0  0 
 56 57  1  0  0  0  0 
 56 58  1  0  0  0  0 
 51 58  1  0  0  0  0 
 58 59  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C39H55NO19/c1-18-10-8-6-4-3-5-7-9-11-21(55-37-29(44)28(40)33(19(2)54-37)57-38-32(47)30(45)31(46)34(58-38)36(50)51)15-25-27(35(48)49)22(42)17-39(52,59-25)16-20(41)14-24-23(56-24)12-13-26(43)53-18/h3-9,11-13,18-25,27-34,37-38,41-42,44-47,52H,10,14-17,40H2,1-2H3,(H,48,49)(H,50,51)/b4-3+,7-5+,8-6+,11-9+,13-12+/t18-,19-,20+,21+,22+,23-,24-,25+,27-,28-,29+,30?,31?,32?,33-,34?,37+,38?,39-/m1/s1

> <InChIKey>
NUYQKLSCYJOGHN-XVAWYACTSA-N

> <SMILES>
O=C\1O[C@@H](C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@@H]([C@@H](OC3OC(C(O)=O)C(C(C3O)O)O)[C@@H]([C@@H]2O)N)C)C[C@@H]4O[C@@](C[C@H](C[C@@H]5[C@@H](/C=C1)O5)O)(O)C[C@H](O)[C@H]4C(=O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C39H55NO19

> <Major_Isotope_Mass>
841.3368285399999

> <ALogP>
-4.751799999999999

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01309

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Natamycin

> <Precursor_SMILES>
[H][C@@]12C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(O)=O)[C@]([H])(C[C@@H](O[C@]4([H])O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O)\C=C\C=C\C=C\C=C\C[C@@H](C)OC(=O)\C=C\[C@H]1O2)O3

> <Precursor_InChI>
InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)/b4-3+,7-5+,8-6+,11-9+,13-12+/t18-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30+,32+,33-/m1/s1

> <Precursor_InChIKey>
NCXMLFZGDNKEPB-FFPOYIOWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
665.3047

$$$$
BTM01310
  CDK     09212211122D

 59 63  0  0  1  0  0  0  0  0999 V2000
    7.5900    0.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0900    0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3400    1.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0900    3.0200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3400    4.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8400    4.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0900    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5900    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400    4.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600    4.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100    3.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9100    3.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6600    1.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1600    1.7200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9080    3.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4080    3.0224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1606    1.7239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6615    1.7255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4097    3.0255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.9097    3.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6571    4.3240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1563    4.3225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4047    5.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4053    5.6241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4130    0.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9100    0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1600   -0.8700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6600   -0.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9100   -2.1700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4100   -2.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600   -0.8700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8400   -0.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5900   -2.1700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0900   -2.1700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8400   -0.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3400   -0.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400   -3.4690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102    0.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604   -3.4692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606   -3.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1604   -3.4678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9108   -4.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9100   -2.1688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4100   -2.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1598   -0.8694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1602   -3.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5900    3.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6602   -3.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4236   -2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9244   -2.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6741   -3.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1741   -3.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9330   -4.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6920   -6.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4099   -4.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6653   -6.0571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6695   -0.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1695   -0.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9146    0.4490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  1  0  0  0 
 16 15  1  6  0  0  0 
 16 17  1  0  0  0  0 
 18 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  1  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 22  1  0  0  0  0 
 22 23  1  6  0  0  0 
 21 24  1  6  0  0  0 
 18 25  1  6  0  0  0 
 14 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  6  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  2  0  0  0  0 
  2 36  1  0  0  0  0 
 34 37  1  1  0  0  0 
 33 37  1  6  0  0  0 
 31 38  1  1  0  0  0 
 29 39  1  1  0  0  0 
 29 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  6  0  0  0 
 41 43  1  0  0  0  0 
 27 43  1  0  0  0  0 
 43 44  1  1  0  0  0 
 44 45  2  0  0  0  0 
 44 46  1  0  0  0  0 
  4 47  1  1  0  0  0 
 48 46  1  0  0  0  0 
 48 49  1  0  0  0  0 
 49 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 51 53  1  0  0  0  0 
 53 54  1  0  0  0  0 
 53 55  1  0  0  0  0 
 48 55  1  0  0  0  0 
 55 56  1  0  0  0  0 
 50 57  1  0  0  0  0 
 57 58  1  0  0  0  0 
 57 59  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C39H55NO19/c1-18-10-8-6-4-3-5-7-9-11-21(55-37-30(45)28(40)29(44)19(2)54-37)15-25-27(36(51)58-38-33(48)31(46)32(47)34(57-38)35(49)50)22(42)17-39(52,59-25)16-20(41)14-24-23(56-24)12-13-26(43)53-18/h3-9,11-13,18-25,27-34,37-38,41-42,44-48,52H,10,14-17,40H2,1-2H3,(H,49,50)/b4-3+,7-5+,8-6+,11-9+,13-12+/t18-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30+,31?,32?,33?,34?,37+,38?,39-/m1/s1

> <InChIKey>
UFCSHAWHHATKPW-XIQXJNHISA-N

> <SMILES>
O=C\1O[C@@H](C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@@H]2O)N)C)C[C@@H]3O[C@@](C[C@H](C[C@@H]4[C@@H](/C=C1)O4)O)(O)C[C@H](O)[C@H]3C(=O)OC5OC(C(O)C(O)C5O)C(O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C39H55NO19

> <Major_Isotope_Mass>
841.3368285399999

> <ALogP>
-4.9093

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01310

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Natamycin

> <Precursor_SMILES>
[H][C@@]12C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(O)=O)[C@]([H])(C[C@@H](O[C@]4([H])O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O)\C=C\C=C\C=C\C=C\C[C@@H](C)OC(=O)\C=C\[C@H]1O2)O3

> <Precursor_InChI>
InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)/b4-3+,7-5+,8-6+,11-9+,13-12+/t18-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30+,32+,33-/m1/s1

> <Precursor_InChIKey>
NCXMLFZGDNKEPB-FFPOYIOWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
665.3047

$$$$
BTM01311
  CDK     09212211122D

 67 69  0  0  1  0  0  0  0  0999 V2000
   -6.2900    0.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7900    0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0400    1.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7900    3.0200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0400    4.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    4.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7900    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4600    4.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600    4.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7100    3.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2100    3.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9600    1.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4600    1.7200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2080    3.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7080    3.0224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4567    4.3232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9575    4.3262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7097    3.0284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2097    3.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9610    1.7277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4602    1.7247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7126    0.4243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7132    0.4299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7051    5.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2100    0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4600   -0.8700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9600   -0.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2100   -2.1700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7100   -2.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600   -3.4700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4600   -3.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900   -2.1700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7900   -2.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400   -0.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0400   -0.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4602   -0.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7102   -4.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7100   -2.1693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606   -3.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4604   -3.4678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2108   -4.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2100   -2.1688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7100   -2.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4598   -0.8694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4602   -3.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2900    3.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5402   -3.4689    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0402   -3.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7904   -4.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2904   -4.7674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0402   -3.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2900   -2.1693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5402   -3.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2900   -2.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7900   -2.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5402   -3.4675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5398   -0.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7896    0.4295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0398   -0.8692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0406   -6.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5406   -6.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7908   -7.3657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2908   -7.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0410   -8.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2912   -9.9635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5410   -8.6641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 16 15  1  6  0  0  0 
 16 17  1  0  0  0  0 
 18 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  1  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 22  1  0  0  0  0 
 22 23  1  6  0  0  0 
 21 24  1  6  0  0  0 
 18 25  1  6  0  0  0 
 14 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  1  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  2  0  0  0  0 
  2 36  1  0  0  0  0 
 33 37  1  6  0  0  0 
 31 38  1  1  0  0  0 
 29 39  1  6  0  0  0 
 29 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  1  0  0  0 
 41 43  1  0  0  0  0 
 27 43  1  0  0  0  0 
 43 44  1  6  0  0  0 
 44 45  2  0  0  0  0 
 44 46  1  0  0  0  0 
  4 47  1  6  0  0  0 
 34 48  1  0  0  0  0 
 48 49  1  0  0  0  0 
 49 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52 53  2  0  0  0  0 
 52 54  1  0  0  0  0 
 54 55  1  0  0  0  0 
 55 56  1  0  0  0  0 
 56 57  1  0  0  0  0 
 56 58  1  0  0  0  0 
 58 59  2  0  0  0  0 
 58 60  1  0  0  0  0 
 50 61  1  0  0  0  0 
 61 62  2  0  0  0  0 
 61 63  1  0  0  0  0 
 63 64  1  0  0  0  0 
 64 65  1  0  0  0  0 
 65 66  2  0  0  0  0 
 65 67  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C43H64N4O19S/c1-22-10-8-6-4-3-5-7-9-11-25(65-42-38(56)36(45)37(55)23(2)64-42)17-30-35(41(60)61)29(50)19-43(62,66-30)18-24(48)16-28(49)31(13-15-34(54)63-22)67-21-27(39(57)46-20-33(52)53)47-32(51)14-12-26(44)40(58)59/h3-9,11,13,15,22-31,35-38,42,48-50,55-56,62H,10,12,14,16-21,44-45H2,1-2H3,(H,46,57)(H,47,51)(H,52,53)(H,58,59)(H,60,61)/b4-3+,7-5+,8-6+,11-9+,15-13+/t22-,23-,24+,25+,26?,27?,28-,29+,30+,31?,35-,36+,37-,38+,42+,43-/m1/s1

> <InChIKey>
NRLWFDJMPCWEJB-IDFMREBDSA-N

> <SMILES>
O=C\1O[C@@H](C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@@H]2O)N)C)C[C@@H]3O[C@@](C[C@H](C[C@H](C(/C=C1)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)O)O)(O)C[C@H](O)[C@H]3C(=O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C43H64N4O19S

> <Major_Isotope_Mass>
972.388546828

> <ALogP>
-6.079399999999997

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01311

> <Reaction>
GSH-conjugation of epoxide

> <Reaction_ID>
BTMR0222

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Natamycin

> <Precursor_SMILES>
[H][C@@]12C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(O)=O)[C@]([H])(C[C@@H](O[C@]4([H])O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O)\C=C\C=C\C=C\C=C\C[C@@H](C)OC(=O)\C=C\[C@H]1O2)O3

> <Precursor_InChI>
InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)/b4-3+,7-5+,8-6+,11-9+,13-12+/t18-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30+,32+,33-/m1/s1

> <Precursor_InChIKey>
NCXMLFZGDNKEPB-FFPOYIOWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
665.3047

$$$$
BTM01312
  CDK     09212211122D

 67 69  0  0  1  0  0  0  0  0999 V2000
   -6.2900    0.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7900    0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0400    1.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7900    3.0200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0400    4.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    4.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7900    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4600    4.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600    4.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7100    3.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2100    3.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9600    1.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4600    1.7200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2080    3.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7080    3.0224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4567    4.3232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9575    4.3262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7097    3.0284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2097    3.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9610    1.7277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4602    1.7247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7126    0.4243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7132    0.4299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7051    5.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2100    0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4600   -0.8700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9600   -0.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2100   -2.1700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7100   -2.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600   -3.4700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4600   -3.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900   -2.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7900   -2.1700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5400   -0.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0400   -0.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5402   -3.4689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7102   -4.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7100   -2.1693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606   -3.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4604   -3.4678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2108   -4.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2100   -2.1688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7100   -2.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4598   -0.8694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4602   -3.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2900    3.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0402   -3.4689    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2904   -4.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0406   -6.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2908   -7.3662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092   -7.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594   -6.0675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590   -8.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4590   -8.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2088   -9.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585  -11.2639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7088   -9.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4590   -8.6663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4585  -11.2643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5406   -6.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2904   -4.7676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2908   -7.3657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5410   -8.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2912   -9.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7912   -9.9635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5415  -11.2629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 16 15  1  6  0  0  0 
 16 17  1  0  0  0  0 
 18 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  1  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 22  1  0  0  0  0 
 22 23  1  6  0  0  0 
 21 24  1  6  0  0  0 
 18 25  1  6  0  0  0 
 14 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  1  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  2  0  0  0  0 
  2 36  1  0  0  0  0 
 34 37  1  6  0  0  0 
 31 38  1  1  0  0  0 
 29 39  1  6  0  0  0 
 29 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  1  0  0  0 
 41 43  1  0  0  0  0 
 27 43  1  0  0  0  0 
 43 44  1  6  0  0  0 
 44 45  2  0  0  0  0 
 44 46  1  0  0  0  0 
  4 47  1  6  0  0  0 
 33 48  1  0  0  0  0 
 48 49  1  0  0  0  0 
 49 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52 53  2  0  0  0  0 
 52 54  1  0  0  0  0 
 54 55  1  0  0  0  0 
 55 56  1  0  0  0  0 
 56 57  1  0  0  0  0 
 56 58  1  0  0  0  0 
 58 59  2  0  0  0  0 
 58 60  1  0  0  0  0 
 50 61  1  0  0  0  0 
 61 62  2  0  0  0  0 
 61 63  1  0  0  0  0 
 63 64  1  0  0  0  0 
 64 65  1  0  0  0  0 
 65 66  2  0  0  0  0 
 65 67  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C43H64N4O19S/c1-22-10-8-6-4-3-5-7-9-11-25(65-42-38(56)36(45)37(55)23(2)64-42)17-30-35(41(60)61)29(50)19-43(62,66-30)18-24(48)16-31(28(49)13-15-34(54)63-22)67-21-27(39(57)46-20-33(52)53)47-32(51)14-12-26(44)40(58)59/h3-9,11,13,15,22-31,35-38,42,48-50,55-56,62H,10,12,14,16-21,44-45H2,1-2H3,(H,46,57)(H,47,51)(H,52,53)(H,58,59)(H,60,61)/b4-3+,7-5+,8-6+,11-9+,15-13+/t22-,23-,24+,25+,26?,27?,28-,29+,30+,31?,35-,36+,37-,38+,42+,43-/m1/s1

> <InChIKey>
QLDULLOLZIKXMU-IDFMREBDSA-N

> <SMILES>
O=C\1O[C@@H](C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@@H]2O)N)C)C[C@@H]3O[C@@](C[C@H](CC([C@@H](/C=C1)O)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)O)(O)C[C@H](O)[C@H]3C(=O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C43H64N4O19S

> <Major_Isotope_Mass>
972.388546828

> <ALogP>
-6.079399999999997

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01312

> <Reaction>
GSH-conjugation of epoxide

> <Reaction_ID>
BTMR0222

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Natamycin

> <Precursor_SMILES>
[H][C@@]12C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(O)=O)[C@]([H])(C[C@@H](O[C@]4([H])O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O)\C=C\C=C\C=C\C=C\C[C@@H](C)OC(=O)\C=C\[C@H]1O2)O3

> <Precursor_InChI>
InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)/b4-3+,7-5+,8-6+,11-9+,13-12+/t18-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30+,32+,33-/m1/s1

> <Precursor_InChIKey>
NCXMLFZGDNKEPB-FFPOYIOWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
665.3047

$$$$
BTM01313
  CDK     09212211122D

 51 54  0  0  1  0  0  0  0  0999 V2000
    7.5900    0.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0900    0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3400    1.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0900    3.0200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3400    4.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8400    4.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0900    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5900    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400    4.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600    4.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100    3.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9100    3.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6600    1.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1600    1.7200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9080    3.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4080    3.0224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1606    1.7239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6615    1.7255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4097    3.0255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.9097    3.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6571    4.3240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1563    4.3225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4047    5.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4053    5.6241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4130    0.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9100    0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1600   -0.8700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6600   -0.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9100   -2.1700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4100   -2.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600   -0.8700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8400   -0.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5900   -2.1700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0900   -2.1700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8400   -0.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3400   -0.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400   -3.4690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102    0.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604   -3.4692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606   -3.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1604   -3.4678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9108   -4.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9100   -2.1688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4100   -2.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1598   -0.8694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5900    3.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9104   -4.7659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4104   -4.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6606   -6.0653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6602   -3.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1602   -3.4675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  1  0  0  0 
 16 15  1  6  0  0  0 
 16 17  1  0  0  0  0 
 18 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  1  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 22  1  0  0  0  0 
 22 23  1  6  0  0  0 
 21 24  1  6  0  0  0 
 18 25  1  6  0  0  0 
 14 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  6  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  2  0  0  0  0 
  2 36  1  0  0  0  0 
 34 37  1  1  0  0  0 
 33 37  1  6  0  0  0 
 31 38  1  1  0  0  0 
 29 39  1  1  0  0  0 
 29 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  6  0  0  0 
 41 43  1  0  0  0  0 
 27 43  1  0  0  0  0 
 43 44  1  1  0  0  0 
 44 45  2  0  0  0  0 
  4 46  1  1  0  0  0 
 47 48  1  0  0  0  0 
 48 49  2  0  0  0  0 
 48 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
 51 44  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C35H50N2O14/c1-19-10-8-6-4-3-5-7-9-11-22(49-34-32(44)30(36)31(43)20(2)48-34)15-26-29(33(45)37-18-27(40)41)23(39)17-35(46,51-26)16-21(38)14-25-24(50-25)12-13-28(42)47-19/h3-9,11-13,19-26,29-32,34,38-39,43-44,46H,10,14-18,36H2,1-2H3,(H,37,45)(H,40,41)/b4-3+,7-5+,8-6+,11-9+,13-12+/t19-,20-,21+,22+,23+,24-,25-,26+,29-,30+,31-,32+,34+,35-/m1/s1

> <InChIKey>
TZSPRNAOYBCZSJ-RBOSTCTJSA-N

> <SMILES>
O=C\1O[C@@H](C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@@H]2O)N)C)C[C@@H]3O[C@@](C[C@H](C[C@@H]4[C@@H](/C=C1)O4)O)(O)C[C@H](O)[C@H]3C(=O)NCC(O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C35H50N2O14

> <Major_Isotope_Mass>
722.3262042800001

> <ALogP>
-3.943699999999996

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01313

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Natamycin

> <Precursor_SMILES>
[H][C@@]12C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(O)=O)[C@]([H])(C[C@@H](O[C@]4([H])O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O)\C=C\C=C\C=C\C=C\C[C@@H](C)OC(=O)\C=C\[C@H]1O2)O3

> <Precursor_InChI>
InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)/b4-3+,7-5+,8-6+,11-9+,13-12+/t18-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30+,32+,33-/m1/s1

> <Precursor_InChIKey>
NCXMLFZGDNKEPB-FFPOYIOWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
665.3047

$$$$
BTM01314
  CDK     09212211122D

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.9733    2.4539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235    1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248    2.4460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6294    3.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9307    4.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2275    3.9381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9353    6.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3189    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9797   -2.0509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3199   -2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6189   -2.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6098   -0.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787   -2.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5786   -2.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8787   -2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8789   -4.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1780   -5.0504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5791   -5.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5793   -6.5506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2789   -4.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801   -5.0513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1775   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4768   -2.7996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770   -0.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  8 13  1  0  0  0  0 
 10 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  CHG  1  10   1
M  END
> <InChI>
InChI=1S/C14H16N2O9/c17-7(18)4-15-12(22)6-2-1-3-16(5-6)13-10(21)8(19)9(20)11(25-13)14(23)24/h1-3,5,8-11,13,19-21H,4H2,(H2-,15,17,18,22,23,24)/p+1

> <InChIKey>
PAKGQKZTIWTSFI-UHFFFAOYSA-O

> <SMILES>
O=C(NCC(=O)O)C1=C[N+](=CC=C1)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H17N2O9

> <Major_Isotope_Mass>
357.093405124

> <ALogP>
-4.331

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01314

> <Reaction>
N-Glucuronidation of 3-substituted pyridine

> <Reaction_ID>
BTMR0173

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Nicotinuric acid

> <Precursor_SMILES>
OC(=O)CNC(=O)C1=CN=CC=C1

> <Precursor_InChI>
InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)

> <Precursor_InChIKey>
ZBSGKPYXQINNGF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0534

$$$$
BTM01315
  CDK     09212211122D

 17 17  0  0  0  0  0  0  0  0999 V2000
    7.4236   -1.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4234   -0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1242    0.5410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8253   -0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5262    0.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259    2.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7223    0.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7223    2.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0223    2.7915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3223    2.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3223    0.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0223   -0.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700    0.5398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3706   -1.7100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281    0.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272   -0.2096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  7 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  5  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H11N3O4/c14-8(12-6-9(15)16)5-13-10(17)7-2-1-3-11-4-7/h1-4H,5-6H2,(H,12,14)(H,13,17)(H,15,16)

> <InChIKey>
DMFQMIDXHYIABG-UHFFFAOYSA-N

> <SMILES>
O=C(NCC(=O)NCC(O)=O)C1=CN=CC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H11N3O4

> <Major_Isotope_Mass>
237.074955832

> <ALogP>
-1.3800999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01315

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Nicotinuric acid

> <Precursor_SMILES>
OC(=O)CNC(=O)C1=CN=CC=C1

> <Precursor_InChI>
InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)

> <Precursor_InChIKey>
ZBSGKPYXQINNGF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0534

$$$$
BTM01316
  CDK     09212211122D

 25 25  0  0  0  0  0  0  0  0999 V2000
   11.3448    5.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3500    4.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6516    3.4861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0536    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7519    4.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4555    3.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1539    4.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    3.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594    3.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9578    4.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    5.6957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3387    3.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403    4.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508    5.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503    6.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2407    5.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5377    6.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2489    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5504    3.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9307    3.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9316    1.9418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9501    7.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2490    8.7060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6509    8.7055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 14 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H24O10/c16-8(17)6-4-2-1-3-5-7-9(18)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h10-13,15,19-21H,1-7H2,(H,16,17)(H,22,23)

> <InChIKey>
HICSXXFHYWVGDW-UHFFFAOYSA-N

> <SMILES>
O=C(O)CCCCCCCC(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H24O10

> <Major_Isotope_Mass>
364.13694696799996

> <ALogP>
-3.6521999999999983

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01316

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Nonanedioic acid

> <Precursor_SMILES>
OC(=O)CCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)

> <Precursor_InChIKey>
BDJRBEYXGGNYIS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
188.1048

$$$$
BTM01317
  CDK     09212211122D

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H19NO5/c13-9(12-8-11(16)17)6-4-2-1-3-5-7-10(14)15/h1-8H2,(H,12,13)(H,14,15)(H,16,17)

> <InChIKey>
NNNCNQNFWRRQJL-UHFFFAOYSA-N

> <SMILES>
O=C(O)CCCCCCCC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H19NO5

> <Major_Isotope_Mass>
245.126322708

> <ALogP>
-2.686599999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01317

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Nonanedioic acid

> <Precursor_SMILES>
OC(=O)CCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)

> <Precursor_InChIKey>
BDJRBEYXGGNYIS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
188.1048

$$$$
BTM01318
  CDK     09212211122D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.9565    4.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616    3.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348    2.6935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633    2.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5597    3.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1578    3.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4594    2.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7558    3.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574    2.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3539    3.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6364    3.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6469    4.9572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9464    5.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2368    4.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5338    5.7165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2450    3.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    2.7115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268    2.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9277    1.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9462    7.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2451    7.9582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6470    7.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 12  3  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H26O8/c1-2-3-4-5-6-7-8-9(16)22-15-12(19)10(17)11(18)13(23-15)14(20)21/h10-13,15,17-19H,2-8H2,1H3,(H,20,21)

> <InChIKey>
ZNKBOJFXCGKCJY-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCCCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H26O8

> <Major_Isotope_Mass>
334.16276779199995

> <ALogP>
-3.6839

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01318

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Nonanoic acid

> <Precursor_SMILES>
CCCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)

> <Precursor_InChIKey>
FBUKVWPVBMHYJY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
158.1306

$$$$
BTM01319
  CDK     09212211122D

 15 14  0  0  0  0  0  0  0  0999 V2000
    5.1962   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H21NO3/c1-2-3-4-5-6-7-8-10(13)12-9-11(14)15/h2-9H2,1H3,(H,12,13)(H,14,15)

> <InChIKey>
JXDFEUKNHBHUCP-UHFFFAOYSA-N

> <SMILES>
O=C(CCCCCCCC)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H21NO3

> <Major_Isotope_Mass>
215.152143532

> <ALogP>
-2.7182999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01319

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Nonanoic acid

> <Precursor_SMILES>
CCCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)

> <Precursor_InChIKey>
FBUKVWPVBMHYJY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
158.1306

$$$$
BTM01320
  CDK     09212211122D

 42 48  0  0  1  0  0  0  0  0999 V2000
   -1.7441   -2.9339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6841   -1.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6841   -0.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8143    0.8565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159    0.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9159   -0.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9159   -1.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159   -2.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159   -4.1239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6841   -4.8739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6841   -6.3739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9830   -7.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9828   -8.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0659   -5.0739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3210   -3.5957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7324   -4.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9380   -1.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4380    1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9218   -3.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3494   -1.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7817   -1.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1659   -6.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9159   -4.8739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2159   -4.1239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5159   -4.8739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159   -3.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9159   -3.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159   -2.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9159   -6.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159   -7.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8141    2.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5018    3.1199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4959    4.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7836    5.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7741    6.8703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0944    4.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3882    5.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1017    3.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4039    2.3616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1940    5.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1884    6.8658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1022    4.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  9  8  1  6  0  0  0 
  9 10  1  0  0  0  0 
 10  1  1  6  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 12 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  1  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
 15 21  1  6  0  0  0 
 14 22  1  1  0  0  0 
 23 22  1  1  0  0  0 
  9 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  1  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  9 27  1  1  0  0  0 
 24 28  1  0  0  0  0 
  7 28  1  0  0  0  0 
 23 29  1  6  0  0  0 
 29 30  1  0  0  0  0 
 11 30  1  0  0  0  0 
 31  4  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  1  0  0  0  0 
 31 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 33 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 40 42  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C31H43NO10/c1-27(2,3)28(4,38)16-13-29-8-9-31(16,39-5)26-30(29)10-11-32-17(29)12-14-6-7-15(22(42-26)18(14)30)40-25-21(35)19(33)20(34)23(41-25)24(36)37/h6-7,16-17,19-21,23,25-26,32-35,38H,8-13H2,1-5H3,(H,36,37)/t16-,17-,19?,20?,21?,23?,25?,26-,28+,29-,30+,31-/m1/s1

> <InChIKey>
OOLGGESLZHGXGC-YJSYDNNXSA-N

> <SMILES>
O1C2=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=CC4=C2[C@@]56[C@@H]1[C@]7(OC)[C@@H]([C@](O)(C(C)(C)C)C)C[C@@]5([C@H](NCC6)C4)CC7

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C31H43NO10

> <Major_Isotope_Mass>
589.288696576

> <ALogP>
-0.09940000000000718

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01320

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Norbuprenorphine

> <Precursor_SMILES>
[H][C@@]12OC3=C4C(C[C@@]5([H])NCC[C@@]14[C@@]51CC[C@@]2(OC)[C@]([H])(C1)[C@](C)(O)C(C)(C)C)=CC=C3O

> <Precursor_InChI>
InChI=1S/C25H35NO4/c1-21(2,3)22(4,28)16-13-23-8-9-25(16,29-5)20-24(23)10-11-26-17(23)12-14-6-7-15(27)19(30-20)18(14)24/h6-7,16-17,20,26-28H,8-13H2,1-5H3/t16-,17-,20-,22+,23-,24+,25-/m1/s1

> <Precursor_InChIKey>
YOYLLRBMGQRFTN-IOMBULRVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
413.2566

$$$$
BTM01321
  CDK     09212211122D

 24 25  0  0  1  0  0  0  0  0999 V2000
   -0.0248    4.0349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196    2.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2826    1.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5789    2.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885    0.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0078   -0.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159    1.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6063   -0.4753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9081    0.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009   -1.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8972   -2.7300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717    4.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917    4.0394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917    4.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917    6.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927    7.0258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917    7.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966    8.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717    6.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0269    7.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906    4.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4897    4.7889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1903    2.5391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13  1  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H19NO9/c15-4-7(17)5-1-2-6(16)8(3-5)23-14-11(20)9(18)10(19)12(24-14)13(21)22/h1-3,7,9-12,14,16-20H,4,15H2,(H,21,22)/t7-,9?,10?,11?,12?,14?/m0/s1

> <InChIKey>
PWUDSNAGQZNQLG-RDFSAKHESA-N

> <SMILES>
O(C1=C(O)C=CC(=C1)[C@@H](O)CN)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H19NO9

> <Major_Isotope_Mass>
345.105981188

> <ALogP>
-1.6570000000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01321

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Norepinephrine

> <Precursor_SMILES>
NC[C@H](O)C1=CC=C(O)C(O)=C1

> <Precursor_InChI>
InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1

> <Precursor_InChIKey>
SFLSHLFXELFNJZ-QMMMGPOBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
169.0738

$$$$
BTM01322
  CDK     09212211122D

 24 25  0  0  1  0  0  0  0  0999 V2000
    1.0123    8.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2666    6.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0210    5.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5210    5.6099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2755    4.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2245    4.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9789    5.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334    6.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4789    5.5891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2244    4.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2334    6.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7334    6.8804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755    4.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5255    2.9934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755    1.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7655    1.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5120    0.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5255    2.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0255    2.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7655    4.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5163    5.6120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5253    0.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2751   -0.9047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253    0.3947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13  4  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H19NO9/c15-4-7(17)5-1-2-8(6(16)3-5)23-14-11(20)9(18)10(19)12(24-14)13(21)22/h1-3,7,9-12,14,16-20H,4,15H2,(H,21,22)/t7-,9?,10?,11?,12?,14?/m0/s1

> <InChIKey>
VAFNHCFSWSPCMG-RDFSAKHESA-N

> <SMILES>
OC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=CC(=C1)[C@@H](O)CN

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H19NO9

> <Major_Isotope_Mass>
345.10598118800004

> <ALogP>
-1.6570000000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01322

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Norepinephrine

> <Precursor_SMILES>
NC[C@H](O)C1=CC=C(O)C(O)=C1

> <Precursor_InChI>
InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1

> <Precursor_InChIKey>
SFLSHLFXELFNJZ-QMMMGPOBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
169.0738

$$$$
BTM01321
  CDK     09212211122D

 24 25  0  0  1  0  0  0  0  0999 V2000
   -0.0248    4.0349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196    2.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2826    1.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5789    2.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885    0.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0078   -0.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159    1.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6063   -0.4753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9081    0.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009   -1.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8972   -2.7300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717    4.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917    4.0394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917    4.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917    6.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927    7.0258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917    7.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966    8.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717    6.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0269    7.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906    4.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4897    4.7889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1903    2.5391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13  1  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H19NO9/c15-4-7(17)5-1-2-6(16)8(3-5)23-14-11(20)9(18)10(19)12(24-14)13(21)22/h1-3,7,9-12,14,16-20H,4,15H2,(H,21,22)/t7-,9?,10?,11?,12?,14?/m0/s1

> <InChIKey>
PWUDSNAGQZNQLG-RDFSAKHESA-N

> <SMILES>
O(C1=C(O)C=CC(=C1)[C@@H](O)CN)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H19NO9

> <Major_Isotope_Mass>
345.105981188

> <ALogP>
-1.6570000000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01321

> <Reaction>
3-OH-Glucuronidation of a phenolic compound

> <Reaction_ID>
BTMR1231

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Norepinephrine

> <Precursor_SMILES>
NC[C@H](O)C1=CC=C(O)C(O)=C1

> <Precursor_InChI>
InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1

> <Precursor_InChIKey>
SFLSHLFXELFNJZ-QMMMGPOBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
169.0738

$$$$
BTM01323
  CDK     09212211122D

 16 16  0  0  1  0  0  0  0  0999 V2000
   -1.3044    0.4244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0052    1.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047    2.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038    3.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948    3.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938    2.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5934    1.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938    0.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8924    0.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8924   -1.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1914    1.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4905    0.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9024    0.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6033    1.1746    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389    2.3235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5673    2.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H11NO6S/c9-4-7(11)5-1-2-6(10)8(3-5)15-16(12,13)14/h1-3,7,10-11H,4,9H2,(H,12,13,14)/t7-/m0/s1

> <InChIKey>
AXVWGBSBINEIHZ-ZETCQYMHSA-N

> <SMILES>
O(C1=C(O)C=CC(=C1)[C@@H](O)CN)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H11NO6S

> <Major_Isotope_Mass>
249.03070807199998

> <ALogP>
-0.24759999999999988

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01323

> <Reaction>
3-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0196

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Norepinephrine

> <Precursor_SMILES>
NC[C@H](O)C1=CC=C(O)C(O)=C1

> <Precursor_InChI>
InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1

> <Precursor_InChIKey>
SFLSHLFXELFNJZ-QMMMGPOBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
169.0738

$$$$
BTM01324
  CDK     09212211122D

 13 13  0  0  1  0  0  0  0  0999 V2000
    3.6076    1.6706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084    0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080   -0.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6070   -1.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084   -1.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2906   -0.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901    0.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0094    1.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5892    1.6700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5892    3.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882    0.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1872    1.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9065    0.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  1 13  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H13NO3/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,11-12H,5,10H2,1H3/t8-/m0/s1

> <InChIKey>
YNYAYWLBAHXHLL-QMMMGPOBSA-N

> <SMILES>
O(C1=C(O)C=CC(=C1)[C@@H](O)CN)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H13NO3

> <Major_Isotope_Mass>
183.089543276

> <ALogP>
0.39619999999999866

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01324

> <Reaction>
Catechol O-methylation

> <Reaction_ID>
BTMR0212

> <Enzyme(s)>
EC 2.1.1.6

> <Biosystem>
HUMAN

> <Precursor_ID>
Norepinephrine

> <Precursor_SMILES>
NC[C@H](O)C1=CC=C(O)C(O)=C1

> <Precursor_InChI>
InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1

> <Precursor_InChIKey>
SFLSHLFXELFNJZ-QMMMGPOBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
169.0738

$$$$
BTM01325
  CDK     09212211122D

 13 13  0  0  1  0  0  0  0  0999 V2000
    3.2829    1.4832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9838    0.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9833   -0.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2823   -1.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6838   -1.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153   -0.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6148    0.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847    1.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9138    1.4826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9138    2.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2129    0.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5119    1.4826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2823   -3.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  4 13  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H13NO3/c1-13-9-3-2-6(4-7(9)11)8(12)5-10/h2-4,8,11-12H,5,10H2,1H3/t8-/m0/s1

> <InChIKey>
VSRZZLQWNRYVDK-QMMMGPOBSA-N

> <SMILES>
OC1=C(OC)C=CC(=C1)[C@@H](O)CN

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H13NO3

> <Major_Isotope_Mass>
183.08954327599997

> <ALogP>
0.39619999999999866

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01325

> <Reaction>
Catechol O-methylation

> <Reaction_ID>
BTMR0213

> <Enzyme(s)>
EC 2.1.1.6

> <Biosystem>
HUMAN

> <Precursor_ID>
Norepinephrine

> <Precursor_SMILES>
NC[C@H](O)C1=CC=C(O)C(O)=C1

> <Precursor_InChI>
InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1

> <Precursor_InChIKey>
SFLSHLFXELFNJZ-QMMMGPOBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
169.0738

$$$$
BTM01326
  CDK     09212211122D

 32 37  0  0  1  0  0  0  0  0999 V2000
   -3.2594   -3.6217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9300   -1.4100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4300    0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9400    1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9400    3.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2389    3.8202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6400    3.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6600    3.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6600    1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6400    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300   -0.6700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6600   -1.4300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9600   -0.6800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2600   -1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500    0.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6700    0.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500   -2.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600   -3.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2387    5.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264    6.0836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205    7.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2082    8.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1987    9.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5190    7.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8128    8.3520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5264    6.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8285    5.3253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6186    8.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6130    9.8295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6776    7.5746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
  5 11  2  0  0  0  0 
 12 11  1  6  0  0  0 
  3 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  1  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 12 17  1  1  0  0  0 
 14 18  1  0  0  0  0 
 10 18  1  0  0  0  0 
 13 19  1  6  0  0  0 
 19 20  1  0  0  0  0 
  2 20  1  0  0  0  0 
 21  7  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H25NO9/c24-11-3-2-9-10-7-8-1-4-12(17-13(8)22(9,5-6-23-10)19(11)31-17)30-21-16(27)14(25)15(26)18(32-21)20(28)29/h1,4,9-10,14-16,18-19,21,23,25-27H,2-3,5-7H2,(H,28,29)/t9-,10+,14?,15?,16?,18?,19-,21?,22-/m0/s1

> <InChIKey>
IBSQTYWDXJAEHK-UNUBQOFWSA-N

> <SMILES>
O=C1[C@@H]2OC=3C(OC4OC(C(O)C(O)C4O)C(O)=O)=CC=C5C3[C@]26[C@H]([C@H](NCC6)C5)CC1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H25NO9

> <Major_Isotope_Mass>
447.15293138

> <ALogP>
-1.362700000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01326

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Norhydromorphone

> <Precursor_SMILES>
OC1=C2O[C@H]3C(=O)CC[C@H]4[C@H]5CC(C=C1)=C2[C@@]34CCN5

> <Precursor_InChI>
InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1,3,9-10,15,17-18H,2,4-7H2/t9-,10+,15-,16-/m0/s1

> <Precursor_InChIKey>
SWIRXSKBBSJXGY-UIHHKEIPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
271.1208

$$$$
BTM01327
  CDK     09212211122D

 26 25  0  0  0  0  0  0  0  0999 V2000
   12.9904    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    3.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    3.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  1  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  2  0  0  0  0 
  9 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H25ClN4O6S/c15-3-4-17-5-6-26-8-10(13(23)18-7-12(21)22)19-11(20)2-1-9(16)14(24)25/h9-10,17H,1-8,16H2,(H,18,23)(H,19,20)(H,21,22)(H,24,25)

> <InChIKey>
MYKIUIXFPKWEHJ-UHFFFAOYSA-N

> <SMILES>
C(CNCCCl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H25ClN4O6S

> <Major_Isotope_Mass>
412.1183332

> <ALogP>
-2.2958

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01327

> <Reaction>
GSH-conjugation of organohalide

> <Reaction_ID>
BTMR0224

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Nornitrogen mustard

> <Precursor_SMILES>
ClCCNCCCl

> <Precursor_InChI>
InChI=1S/C4H9Cl2N/c5-1-3-7-4-2-6/h7H,1-4H2

> <Precursor_InChIKey>
TXFLGZOGNOOEFZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
141.0112

$$$$
BTM01328
  CDK     09212211122D

 31 33  0  0  1  0  0  0  0  0999 V2000
    4.5800    2.8922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5946    4.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9009    5.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9157    6.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6239    7.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2223    7.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5142    6.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8204    7.3436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4993    5.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1927    4.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3029    5.1547    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9967    4.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9895    2.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159    2.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6305    2.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9269    2.1755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6233    4.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7303    5.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3175    6.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2286    2.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2390    4.4392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5386    5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8289    4.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1259    5.1985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8371    2.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1386    2.1935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5189    2.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5198    0.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5383    6.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8372    7.4402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2392    7.4398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  3 10  1  0  0  0  0 
 11  2  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 12 18  1  0  0  0  0 
 11 19  1  1  0  0  0 
 20 16  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H22O10/c1-9(15(24)13-7-4-11(22)8-14(13)23)10-2-5-12(6-3-10)30-21-18(27)16(25)17(26)19(31-21)20(28)29/h2-9,16-19,21-23,25-27H,1H3,(H,28,29)/t9-,16?,17?,18?,19?,21?/m1/s1

> <InChIKey>
YPVWRUHQIOEHFY-UXCOXJDSSA-N

> <SMILES>
O=C(C1=C(O)C=C(O)C=C1)[C@@H](C2=CC=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H22O10

> <Major_Isotope_Mass>
434.12129690399996

> <ALogP>
1.306799999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01328

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
O-Desmethylangolensin

> <Precursor_SMILES>
CC(C(=O)C1=CC=C(O)C=C1O)C1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C15H14O4/c1-9(10-2-4-11(16)5-3-10)15(19)13-7-6-12(17)8-14(13)18/h2-9,16-18H,1H3/t9-/m1/s1

> <Precursor_InChIKey>
JDJPNKPFDDUBFV-SECBINFHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
258.0892

$$$$
BTM01329
  CDK     09212211122D

 31 33  0  0  1  0  0  0  0  0999 V2000
    3.2243    6.6610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2295    5.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9331    4.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9380    2.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2398    2.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412    2.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6605    2.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9570    2.1410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6655    4.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6313    5.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311    4.4155    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8276    5.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1255    4.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4111    5.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4388    6.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451    7.4224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1409    7.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8152    6.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5363    2.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2586    2.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2691    4.4047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5686    5.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8590    4.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1560    5.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8671    2.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1687    2.1590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5490    2.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5499    0.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5683    6.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8673    7.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2692    7.4053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  3 10  1  0  0  0  0 
 11  2  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 12 18  1  0  0  0  0 
 11 19  1  1  0  0  0 
 20  8  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H22O10/c1-9(10-2-4-11(22)5-3-10)15(24)13-7-6-12(8-14(13)23)30-21-18(27)16(25)17(26)19(31-21)20(28)29/h2-9,16-19,21-23,25-27H,1H3,(H,28,29)/t9-,16?,17?,18?,19?,21?/m1/s1

> <InChIKey>
HIDPSJXBOKCUPV-UXCOXJDSSA-N

> <SMILES>
O=C(C1=C(O)C=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1)[C@@H](C3=CC=C(O)C=C3)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H22O10

> <Major_Isotope_Mass>
434.121296904

> <ALogP>
1.306799999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01329

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
O-Desmethylangolensin

> <Precursor_SMILES>
CC(C(=O)C1=CC=C(O)C=C1O)C1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C15H14O4/c1-9(10-2-4-11(16)5-3-10)15(19)13-7-6-12(17)8-14(13)18/h2-9,16-18H,1H3/t9-/m1/s1

> <Precursor_InChIKey>
JDJPNKPFDDUBFV-SECBINFHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
258.0892

$$$$
BTM01330
  CDK     09212211122D

 31 33  0  0  1  0  0  0  0  0999 V2000
   -1.3150    5.5430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    4.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085    3.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889    4.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2837    5.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915    3.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966    1.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    1.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2992    1.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0033    1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6066    3.2888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6016    1.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2965    1.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2699   -0.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5878   -1.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5631   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8930   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8802    1.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    4.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5802    6.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    5.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2002    6.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2002    7.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5012    8.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    8.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9051   10.0563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5802    7.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816    8.5471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4991    5.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7982    6.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4988    4.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  3 10  1  0  0  0  0 
 11  2  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 12 18  1  0  0  0  0 
 11 19  1  1  0  0  0 
 20  5  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H22O10/c1-9(10-2-4-11(22)5-3-10)15(24)13-7-6-12(23)8-14(13)30-21-18(27)16(25)17(26)19(31-21)20(28)29/h2-9,16-19,21-23,25-27H,1H3,(H,28,29)/t9-,16?,17?,18?,19?,21?/m1/s1

> <InChIKey>
JJJLCGSSONZBLE-UXCOXJDSSA-N

> <SMILES>
O=C(C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C(O)C=C1)[C@@H](C3=CC=C(O)C=C3)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H22O10

> <Major_Isotope_Mass>
434.121296904

> <ALogP>
1.306799999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01330

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
O-Desmethylangolensin

> <Precursor_SMILES>
CC(C(=O)C1=CC=C(O)C=C1O)C1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C15H14O4/c1-9(10-2-4-11(16)5-3-10)15(19)13-7-6-12(17)8-14(13)18/h2-9,16-18H,1H3/t9-/m1/s1

> <Precursor_InChIKey>
JDJPNKPFDDUBFV-SECBINFHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
258.0892

$$$$
BTM01331
  CDK     09212211122D

 23 24  0  0  1  0  0  0  0  0999 V2000
   -6.2921   -5.4028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9930   -4.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9927   -3.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2922   -2.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5913   -3.1521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2927   -0.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9937   -0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9934    1.3487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6942   -0.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6937   -2.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6940   -5.4032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3949   -4.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4020   -3.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1356   -2.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2179   -3.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5071   -2.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2251   -4.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213   -5.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6943   -6.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1050   -2.3403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158   -3.1071    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667   -4.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7949   -4.2436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  3 10  1  0  0  0  0 
 11  2  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 12 18  1  0  0  0  0 
 11 19  1  1  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  2  0  0  0  0 
 21 16  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H14O7S/c1-9(15(18)13-7-4-11(16)8-14(13)17)10-2-5-12(6-3-10)22-23(19,20)21/h2-9,16-17H,1H3,(H,19,20,21)/t9-/m1/s1

> <InChIKey>
UNMPTGSNLHGWIG-SECBINFHSA-N

> <SMILES>
O=C(C1=C(O)C=C(O)C=C1)[C@@H](C2=CC=C(OS(O)(=O)=O)C=C2)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H14O7S

> <Major_Isotope_Mass>
338.04602378799996

> <ALogP>
2.7162

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01331

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
O-Desmethylangolensin

> <Precursor_SMILES>
CC(C(=O)C1=CC=C(O)C=C1O)C1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C15H14O4/c1-9(10-2-4-11(16)5-3-10)15(19)13-7-6-12(17)8-14(13)18/h2-9,16-18H,1H3/t9-/m1/s1

> <Precursor_InChIKey>
JDJPNKPFDDUBFV-SECBINFHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
258.0892

$$$$
BTM01332
  CDK     09212211122D

 28 30  0  0  0  0  0  0  0  0999 V2000
    5.4012   -7.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2919   -6.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6146   -5.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5035   -4.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698   -4.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1950   -3.2510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785   -2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5035   -2.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7186   -1.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5643   -0.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7793    0.7468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1486    0.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6202    1.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7565   -5.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676   -6.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0815   -8.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7986    6.1565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3559    5.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790    6.7901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9901    4.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0674    3.2463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7021    1.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2594    1.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8936   -0.0749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7394    2.0140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474    3.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702    4.9243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
  5 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  2 15  1  0  0  0  0 
  1 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 22 11  1  0  0  0  0 
M  CHG  1  11   1
M  END
> <InChI>
InChI=1S/C19H26N2O7/c1-21(2,18-16(24)14(22)15(23)17(28-18)19(25)26)7-6-10-9-20-13-5-4-11(27-3)8-12(10)13/h4-5,8-9,14-18,20,22-24H,6-7H2,1-3H3/p+1

> <InChIKey>
MMYCOVIWMQSSCY-UHFFFAOYSA-O

> <SMILES>
O(C1=CC2=C(NC=C2CC[N+](C)(C)C3OC(C(O)=O)C(C(C3O)O)O)C=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H27N2O7

> <Major_Isotope_Mass>
395.181826204

> <ALogP>
-0.8442999999999963

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01332

> <Reaction>
N-Glucuronidation of tertiary aliphatic amine

> <Reaction_ID>
BTMR0244

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
O-Methylbufotenine

> <Precursor_SMILES>
COC1=CC2=C(NC=C2CCN(C)C)C=C1

> <Precursor_InChI>
InChI=1S/C13H18N2O/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3

> <Precursor_InChIKey>
ZSTKHSQDNIGFLM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
218.1419

$$$$
BTM01333
  CDK     09212211122D

 32 32  0  0  0  0  0  0  0  0999 V2000
   -1.6610   10.1867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6558    8.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9523    7.9323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3542    7.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9422    8.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2438    7.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    8.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    7.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1383    8.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4400    7.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7364    8.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0380    7.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3345    8.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6361    7.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9325    8.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2341    7.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5306    8.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8322    8.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1286    8.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4303    8.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2539    8.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2644   10.1959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5639   10.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8543   10.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1513   10.9553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8625    8.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1640    7.9502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5443    7.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5452    6.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5637   12.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8626   13.1970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2645   13.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 21  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H44O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(25)31-24-21(28)19(26)20(27)22(32-24)23(29)30/h19-22,24,26-28H,2-17H2,1H3,(H,29,30)

> <InChIKey>
KQDLQSOSFHCCPO-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCCCCCCCCCCCCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H44O8

> <Major_Isotope_Mass>
460.303618368

> <ALogP>
-6.275900000000002

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01333

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Octadecanoic acid

> <Precursor_SMILES>
CCCCCCCCCCCCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)

> <Precursor_InChIKey>
QIQXTHQIDYTFRH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
284.2715

$$$$
BTM01334
  CDK     09212211122D

 24 23  0  0  0  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2798   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h2-18H2,1H3,(H,21,22)(H,23,24)

> <InChIKey>
UEYROBDNFIWNST-UHFFFAOYSA-N

> <SMILES>
O=C(CCCCCCCCCCCCCCCCC)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H39NO3

> <Major_Isotope_Mass>
341.292994108

> <ALogP>
-5.3103000000000025

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01334

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Octadecanoic acid

> <Precursor_SMILES>
CCCCCCCCCCCCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)

> <Precursor_InChIKey>
QIQXTHQIDYTFRH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
284.2715

$$$$
BTM01335
  CDK     09212211122D

 24 24  0  0  0  0  0  0  0  0999 V2000
   10.3880    1.7930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3828    3.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6793    4.0475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0812    4.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7848    3.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4832    4.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1867    3.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8851    4.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887    3.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870    4.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819    5.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094    3.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3110    4.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215    5.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6210    6.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9114    5.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2084    6.2801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9196    4.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2211    3.2751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014    3.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6023    1.7576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6208    7.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197    8.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3216    8.5214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 13 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H22O10/c15-7(16)5-3-1-2-4-6-8(17)23-14-11(20)9(18)10(19)12(24-14)13(21)22/h9-12,14,18-20H,1-6H2,(H,15,16)(H,21,22)

> <InChIKey>
BNBSAIIPVXUTQK-UHFFFAOYSA-N

> <SMILES>
O=C(O)CCCCCCC(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H22O10

> <Major_Isotope_Mass>
350.12129690399996

> <ALogP>
-3.3642

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01335

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Octanedioic acid

> <Precursor_SMILES>
OC(=O)CCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)

> <Precursor_InChIKey>
TYFQFVWCELRYAO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
174.0892

$$$$
BTM01336
  CDK     09212211122D

 16 15  0  0  0  0  0  0  0  0999 V2000
   15.5885   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)

> <InChIKey>
HXATVKDSYDWTCX-UHFFFAOYSA-N

> <SMILES>
O=C(O)CCCCCCC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H17NO5

> <Major_Isotope_Mass>
231.11067264399998

> <ALogP>
-2.398600000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01336

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Octanedioic acid

> <Precursor_SMILES>
OC(=O)CCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)

> <Precursor_InChIKey>
TYFQFVWCELRYAO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
174.0892

$$$$
BTM01337
  CDK     09212211122D

 23 24  0  0  1  0  0  0  0  0999 V2000
    0.3618    6.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346    6.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810    6.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5546    6.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5618    4.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8681    3.8428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8826    2.3429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1597    4.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4660    3.8681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2954    3.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9418    4.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634    6.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6739    4.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734    3.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2638    4.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5608    3.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2720    6.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5735    6.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    6.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9547    8.3215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9732    2.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2721    1.5573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6740    1.5577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  2 11  1  0  0  0  0 
 12  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H19NO8/c15-5-8(16)6-1-3-7(4-2-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-4,8-12,14,16-19H,5,15H2,(H,20,21)/t8-,9?,10?,11?,12?,14?/m0/s1

> <InChIKey>
PYBSMYRRTWWKJZ-WNVRAWIISA-N

> <SMILES>
O(C1=CC=C([C@@H](O)CN)C=C1)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H19NO8

> <Major_Isotope_Mass>
329.11106656799996

> <ALogP>
-1.5169999999999986

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01337

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Octopamine

> <Precursor_SMILES>
NCC(O)C1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m0/s1

> <Precursor_InChIKey>
QHGUCRYDKWKLMG-QMMMGPOBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
153.0789

$$$$
BTM01338
  CDK     09212211122D

 15 15  0  0  1  0  0  0  0  0999 V2000
    2.3355   -2.0249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0303   -1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0048    0.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2797    0.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5787    0.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8741    0.9897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8667    2.4897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1768    0.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4721    1.0025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5933   -1.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2687   -2.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9335   -2.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6283   -1.2642    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5830   -0.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6547   -0.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  2 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H11NO5S/c9-5-8(10)6-1-3-7(4-2-6)14-15(11,12)13/h1-4,8,10H,5,9H2,(H,11,12,13)/t8-/m0/s1

> <InChIKey>
USBXPYPINLFWFY-QMMMGPOBSA-N

> <SMILES>
O(C1=CC=C([C@@H](O)CN)C=C1)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H11NO5S

> <Major_Isotope_Mass>
233.035793452

> <ALogP>
-0.10759999999999975

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01338

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Octopamine

> <Precursor_SMILES>
NCC(O)C1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m0/s1

> <Precursor_InChIKey>
QHGUCRYDKWKLMG-QMMMGPOBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
153.0789

$$$$
BTM01339
  CDK     09212211122D

 15 15  0  0  1  0  0  0  0  0999 V2000
   -3.5337    3.6421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2285    2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030    1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9185    0.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805    1.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6759    0.6275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9786    1.3711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685   -0.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9638   -1.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3951    2.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9295    3.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5766    1.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2739    0.6147    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3041   -0.5296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2324   -0.5391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  2 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H11NO5S/c9-5-8(14-15(11,12)13)6-1-3-7(10)4-2-6/h1-4,8,10H,5,9H2,(H,11,12,13)/t8-/m0/s1

> <InChIKey>
FBWYGYYYFHRABC-QMMMGPOBSA-N

> <SMILES>
OC1=CC=C([C@@H](OS(O)(=O)=O)CN)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H11NO5S

> <Major_Isotope_Mass>
233.03579345199998

> <ALogP>
0.23640000000000022

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01339

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Octopamine

> <Precursor_SMILES>
NCC(O)C1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m0/s1

> <Precursor_InChIKey>
QHGUCRYDKWKLMG-QMMMGPOBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
153.0789

$$$$
BTM01340
  CDK     09212211122D

 45 50  0  0  1  0  0  0  0  0999 V2000
    5.1087   -1.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1089    0.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4081    1.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    1.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5200    2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2200    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800   -0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6800   -1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6800   -2.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9800   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2800   -2.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5789   -3.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2800   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9800   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9441   -4.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0159   -4.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800   -1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2200   -0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2200   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0793    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728    5.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8434    5.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1100    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1100    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4719    2.0273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1754    1.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8738    2.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1806   -0.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8836   -0.9822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8781   -2.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1709   -3.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1767   -4.7412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4866   -2.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7905   -3.2151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4734   -0.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7679   -0.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  9  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  1  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 16  1  0  0  0  0 
 12 17  1  0  0  0  0 
 12 18  1  0  0  0  0 
 11 19  1  1  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
  9 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22  6  1  0  0  0  0 
 22 23  1  6  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  4 25  1  0  0  0  0 
 21 26  1  1  0  0  0 
 10 27  1  1  0  0  0 
  5 28  1  6  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 29 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
  4 33  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  2  0  0  0  0 
 35 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 14  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 40 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 42 44  1  0  0  0  0 
 37 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C36H56O9/c1-31(2)14-16-36(30(42)43)17-15-34(6)19(20(36)18-31)8-9-22-33(5)12-11-23(32(3,4)21(33)10-13-35(22,34)7)44-29-26(39)24(37)25(38)27(45-29)28(40)41/h8,20-27,29,37-39H,9-18H2,1-7H3,(H,40,41)(H,42,43)/t20-,21-,22+,23-,24?,25?,26?,27?,29?,33-,34+,35+,36-/m0/s1

> <InChIKey>
IUCHKMAZAWJNBJ-FTRHVITRSA-N

> <SMILES>
O=C(O)[C@]12[C@H](C3=CC[C@@H]4[C@@]5([C@H](C([C@@H](OC6OC(C(O)=O)C(C(C6O)O)O)CC5)(C)C)CC[C@]4([C@]3(C)CC1)C)C)CC(C)(C)CC2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C36H56O9

> <Major_Isotope_Mass>
632.3924333719999

> <ALogP>
0.48510000000000314

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01340

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Oleanolic acid

> <Precursor_SMILES>
CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1

> <Precursor_InChIKey>
MIJYXULNPSFWEK-GTOFXWBISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
456.3603

$$$$
BTM01341
  CDK     09212211122D

 45 50  0  0  1  0  0  0  0  0999 V2000
    5.1087   -1.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1089    0.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4081    1.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    1.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5200    2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2200    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800   -0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6800   -1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6800   -2.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9800   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2800   -2.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5789   -3.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2800   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9800   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9441   -4.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0159   -4.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800   -1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2200   -0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2200   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0793    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728    5.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8434    5.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1100    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1100    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7070    0.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7120   -1.0188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0088   -1.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3019   -1.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5961   -1.7922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3155    0.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6197    1.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0001    1.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0064    2.7397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0031   -3.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2993   -4.0292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7013   -4.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  9  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  1  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 16  1  0  0  0  0 
 12 17  1  0  0  0  0 
 12 18  1  0  0  0  0 
 11 19  1  1  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
  9 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22  6  1  0  0  0  0 
 22 23  1  6  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  4 25  1  0  0  0  0 
 21 26  1  1  0  0  0 
 10 27  1  1  0  0  0 
  5 28  1  6  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 29 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
  4 33  1  0  0  0  0 
 34  3  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  1  0  0  0  0 
 34 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 36 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 43 45  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C36H56O9/c1-31(2)14-16-36(30(43)45-29-26(40)24(38)25(39)27(44-29)28(41)42)17-15-34(6)19(20(36)18-31)8-9-22-33(5)12-11-23(37)32(3,4)21(33)10-13-35(22,34)7/h8,20-27,29,37-40H,9-18H2,1-7H3,(H,41,42)/t20-,21-,22+,23-,24?,25?,26?,27?,29?,33-,34+,35+,36-/m0/s1

> <InChIKey>
PRCSHEXZLXUQOR-FTRHVITRSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)[C@]23[C@H](C4=CC[C@@H]5[C@@]6([C@H](C([C@@H](O)CC6)(C)C)CC[C@]5([C@]4(C)CC2)C)C)CC(C)(C)CC3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C36H56O9

> <Major_Isotope_Mass>
632.3924333719999

> <ALogP>
0.327600000000003

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01341

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Oleanolic acid

> <Precursor_SMILES>
CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1

> <Precursor_InChIKey>
MIJYXULNPSFWEK-GTOFXWBISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
456.3603

$$$$
BTM01342
  CDK     09212211122D

 37 41  0  0  1  0  0  0  0  0999 V2000
    5.1087   -1.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1089    0.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4081    1.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    1.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5200    2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2200    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800   -0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6800   -1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6800   -2.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9800   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2800   -2.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5789   -3.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2800   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9800   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9441   -4.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0159   -4.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800   -1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2200   -0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2200   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0793    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728    5.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8434    5.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1100    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1100    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1770   -3.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8781   -2.5004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9141   -1.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8424   -1.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  9  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  1  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 16  1  0  0  0  0 
 12 17  1  0  0  0  0 
 12 18  1  0  0  0  0 
 11 19  1  1  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
  9 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22  6  1  0  0  0  0 
 22 23  1  6  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  4 25  1  0  0  0  0 
 21 26  1  1  0  0  0 
 10 27  1  1  0  0  0 
  5 28  1  6  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 29 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
  4 33  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  2  0  0  0  0 
 35 37  2  0  0  0  0 
 35 14  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C30H48O6S/c1-25(2)14-16-30(24(31)32)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(36-37(33,34)35)26(3,4)21(27)10-13-29(22,28)7/h8,20-23H,9-18H2,1-7H3,(H,31,32)(H,33,34,35)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1

> <InChIKey>
HPTCFCREEHCWMI-GTOFXWBISA-N

> <SMILES>
O=C(O)[C@]12[C@H](C3=CC[C@@H]4[C@@]5([C@H](C([C@@H](OS(O)(=O)=O)CC5)(C)C)CC[C@]4([C@]3(C)CC1)C)C)CC(C)(C)CC2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C30H48O6S

> <Major_Isotope_Mass>
536.317160256

> <ALogP>
2.080999999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01342

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Oleanolic acid

> <Precursor_SMILES>
CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1

> <Precursor_InChIKey>
MIJYXULNPSFWEK-GTOFXWBISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
456.3603

$$$$
BTM01343
  CDK     09212211122D

 37 41  0  0  1  0  0  0  0  0999 V2000
    5.1087   -1.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1089    0.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    1.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5200    2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2200    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800   -0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6800   -1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6800   -2.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9800   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2800   -2.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5789   -3.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2800   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9800   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9441   -4.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0159   -4.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800   -1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2200   -0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2200   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0793    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728    5.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8434    5.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1100    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1100    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3051    0.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0062    1.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0064    2.7492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7070    0.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4081    1.2496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  1  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  8  7  1  1  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  1  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 11 16  1  0  0  0  0 
 11 17  1  0  0  0  0 
 10 18  1  1  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21  5  1  0  0  0  0 
 21 22  1  6  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  3 24  1  0  0  0  0 
 20 25  1  1  0  0  0 
  9 26  1  1  0  0  0 
  4 27  1  6  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 28 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
  3 32  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  2  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C32H51NO4/c1-27(2)14-16-32(26(37)33-19-25(35)36)17-15-30(6)20(21(32)18-27)8-9-23-29(5)12-11-24(34)28(3,4)22(29)10-13-31(23,30)7/h8,21-24,34H,9-19H2,1-7H3,(H,33,37)(H,35,36)/t21-,22-,23+,24-,29-,30+,31+,32-/m0/s1

> <InChIKey>
FOBHBBTYJRZXOU-HLGZDHECSA-N

> <SMILES>
O=C([C@]12[C@H](C3=CC[C@@H]4[C@@]5([C@H](C([C@@H](O)CC5)(C)C)CC[C@]4([C@]3(C)CC1)C)C)CC(C)(C)CC2)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C32H51NO4

> <Major_Isotope_Mass>
513.381809112

> <ALogP>
1.2932000000000015

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01343

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Oleanolic acid

> <Precursor_SMILES>
CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1

> <Precursor_InChIKey>
MIJYXULNPSFWEK-GTOFXWBISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
456.3603

$$$$
BTM01344
  CDK     09212211122D

 32 32  0  0  0  0  0  0  0  0999 V2000
   12.0118    0.1481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0066    1.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7050    2.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4086    1.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1070    2.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8105    1.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5089    2.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125    1.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9108    2.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6144    1.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128    2.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3076    3.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940    4.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9992    6.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3008    6.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3060    8.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6076    9.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6128   10.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9144   11.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6047    1.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6152    0.1389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9147   -0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2051    0.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5021   -0.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2133    1.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5148    2.3845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8951    2.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8960    3.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9145   -2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2134   -2.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6153   -2.8618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 21  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H42O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(25)31-24-21(28)19(26)20(27)22(32-24)23(29)30/h9-10,19-22,24,26-28H,2-8,11-17H2,1H3,(H,29,30)/b10-9-

> <InChIKey>
XNDUILSJZIFZOY-KTKRTIGZSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCCCCCC/C=C\CCCCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H42O8

> <Major_Isotope_Mass>
458.287968304

> <ALogP>
-4.144899999999998

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01344

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Oleic acid

> <Precursor_SMILES>
CCCCCCCC\C=C/CCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-

> <Precursor_InChIKey>
ZQPPMHVWECSIRJ-KTKRTIGZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
282.2558

$$$$
BTM01345
  CDK     09212211122D

 24 23  0  0  0  0  0  0  0  0999 V2000
   22.0836   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2798   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h9-10H,2-8,11-18H2,1H3,(H,21,22)(H,23,24)/b10-9-

> <InChIKey>
HPFXACZRFJDURI-KTKRTIGZSA-N

> <SMILES>
O=C(CCCCCCC/C=C\CCCCCCCC)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H37NO3

> <Major_Isotope_Mass>
339.277344044

> <ALogP>
-3.1792999999999982

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01345

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Oleic acid

> <Precursor_SMILES>
CCCCCCCC\C=C/CCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-

> <Precursor_InChIKey>
ZQPPMHVWECSIRJ-KTKRTIGZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
282.2558

$$$$
BTM01346
  CDK     09212211122D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.5987    3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2154    1.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5181    0.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5234   -0.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8272   -1.4719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2262   -1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2366   -2.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9035   -0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076   -1.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8143    1.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1161    0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8086    3.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 12 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H12N2O10/c14-4-5(15)7(9(19)20)23-10(6(4)16)22-3-1-2(8(17)18)12-11(21)13-3/h1,4-7,10,14-16H,(H,17,18)(H,19,20)(H,12,13,21)

> <InChIKey>
NNBBRXLIMCRUEU-UHFFFAOYSA-N

> <SMILES>
O=C(O)C1=NC(O)=NC(=C1)OC2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H12N2O10

> <Major_Isotope_Mass>
332.049194584

> <ALogP>
-1.5588000000000004

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01346

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Orotic acid

> <Precursor_SMILES>
OC(=O)C1=CC(O)=NC(O)=N1

> <Precursor_InChI>
InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)

> <Precursor_InChIKey>
PXQPEWDEAKTCGB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
156.0171

$$$$
BTM01347
  CDK     09212211122D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -7.8083   -1.4869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5094   -0.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5096    0.7633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2102   -1.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9112   -0.7365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6117   -1.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127   -0.7373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112   -2.9882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9102   -3.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2098   -2.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9105   -5.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136   -1.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -3.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885   -3.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5815   -3.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8759   -3.7783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5949   -1.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -0.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793   -0.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854    0.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831   -5.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794   -6.0155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0186   -6.0061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 12  7  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H12N2O10/c14-3-1-2(8(18)19)12-11(13-3)23-10-6(17)4(15)5(16)7(22-10)9(20)21/h1,4-7,10,15-17H,(H,18,19)(H,20,21)(H,12,13,14)

> <InChIKey>
REJLUCPCZUGMHQ-UHFFFAOYSA-N

> <SMILES>
O=C(O)C1=NC(OC2OC(C(O)C(O)C2O)C(O)=O)=NC(=C1)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H12N2O10

> <Major_Isotope_Mass>
332.04919458399996

> <ALogP>
-1.5588000000000004

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01347

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Orotic acid

> <Precursor_SMILES>
OC(=O)C1=CC(O)=NC(O)=N1

> <Precursor_InChI>
InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)

> <Precursor_InChIKey>
PXQPEWDEAKTCGB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
156.0171

$$$$
BTM01348
  CDK     09212211122D

 23 24  0  0  0  0  0  0  0  0999 V2000
    5.2174   -0.7540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2172    0.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9180    1.4958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5161    1.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5161    2.9962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8161    3.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8161    5.2462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1161    2.9962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1161    1.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8161    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4150    0.7460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6191    0.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009    0.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058   -0.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3093   -1.4779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2818   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142   -0.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9103   -1.4994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2973    1.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    0.7632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2921    3.0087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
  3 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H12N2O10/c14-3-1-2(12-11(21)13-3)9(20)23-10-6(17)4(15)5(16)7(22-10)8(18)19/h1,4-7,10,15-17H,(H,18,19)(H2,12,13,14,21)

> <InChIKey>
YFPDJYAYOOAJCH-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C2=NC(O)=NC(=C2)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H12N2O10

> <Major_Isotope_Mass>
332.049194584

> <ALogP>
-1.5588000000000004

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01348

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Orotic acid

> <Precursor_SMILES>
OC(=O)C1=CC(O)=NC(O)=N1

> <Precursor_InChI>
InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)

> <Precursor_InChIKey>
PXQPEWDEAKTCGB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
156.0171

$$$$
BTM01349
  CDK     09212211122D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.5987    3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    1.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4964   -0.7492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    0.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  3  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H7N3O5/c11-4-1-3(9-7(15)10-4)6(14)8-2-5(12)13/h1H,2H2,(H,8,14)(H,12,13)(H2,9,10,11,15)

> <InChIKey>
KXUHDDGHQOKAAP-UHFFFAOYSA-N

> <SMILES>
O=C(C1=NC(O)=NC(=C1)O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H7N3O5

> <Major_Isotope_Mass>
213.038570324

> <ALogP>
-0.5932

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01349

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Orotic acid

> <Precursor_SMILES>
OC(=O)C1=CC(O)=NC(O)=N1

> <Precursor_InChI>
InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)

> <Precursor_InChIKey>
PXQPEWDEAKTCGB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
156.0171

$$$$
BTM01350
  CDK     09212211122D

 44 43  0  0  1  0  0  0  0  0999 V2000
   12.9904   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5885    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8875    6.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
  4 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
  1 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  6  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  6  0  0  0 
 29 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  1  0  0  0  0 
 23 34  1  0  0  0  0 
 34 35  2  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  2  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  2  0  0  0  0 
 41 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 44 38  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H35N7O13S2/c23-10(21(39)40)1-3-14(30)28-12(19(37)26-5-16(32)25-6-17(33)34)8-43-44-9-13(20(38)27-7-18(35)36)29-15(31)4-2-11(24)22(41)42/h10-13H,1-9,23-24H2,(H,25,32)(H,26,37)(H,27,38)(H,28,30)(H,29,31)(H,33,34)(H,35,36)(H,39,40)(H,41,42)/t10-,11-,12-,13-/m0/s1

> <InChIKey>
KCJCLFONNGOCMQ-CYDGBPFRSA-N

> <SMILES>
S(SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H35N7O13S2

> <Major_Isotope_Mass>
669.1734261799999

> <ALogP>
-6.168799999999999

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01350

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Oxiglutatione

> <Precursor_SMILES>
N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1

> <Precursor_InChIKey>
YPZRWBKMTBYPTK-BJDJZHNGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
612.1519

$$$$
BTM01351
  CDK     09212211122D

 44 43  0  0  1  0  0  0  0  0999 V2000
   19.4856    2.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846    3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827    3.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.6817    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2798   -2.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.5788   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.2798   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817    5.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2798    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2798    6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    2.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5885    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    3.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3923    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
  4 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
  1 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  1  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  1  0  0  0 
 29 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 23 33  1  0  0  0  0 
 33 34  2  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  2  0  0  0  0 
 37 39  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  2  0  0  0  0 
 41 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 44 31  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H35N7O13S2/c23-10(19(38)25-5-16(32)33)1-3-14(30)28-12(20(39)26-6-17(34)35)8-43-44-9-13(21(40)27-7-18(36)37)29-15(31)4-2-11(24)22(41)42/h10-13H,1-9,23-24H2,(H,25,38)(H,26,39)(H,27,40)(H,28,30)(H,29,31)(H,32,33)(H,34,35)(H,36,37)(H,41,42)/t10-,11-,12-,13-/m0/s1

> <InChIKey>
ZWBYQJHBMUHEGX-CYDGBPFRSA-N

> <SMILES>
S(SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C[C@H](NC(=O)CC[C@H](N)C(=O)NCC(O)=O)C(=O)NCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H35N7O13S2

> <Major_Isotope_Mass>
669.17342618

> <ALogP>
-6.168799999999999

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01351

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Oxiglutatione

> <Precursor_SMILES>
N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1

> <Precursor_InChIKey>
YPZRWBKMTBYPTK-BJDJZHNGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
612.1519

$$$$
BTM01352
  CDK     09212211122D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -3.6089   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1012   -2.5971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3510   -1.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502   -1.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1006   -2.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506    1.2996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3515    1.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1017    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6017    0.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1010    2.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6010    2.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3506    3.8984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  6 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  2 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 18 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
 16  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H12N4O8/c16-3-4(17)6(10(20)21)23-9(5(3)18)15-1-2-7(14-15)12-11(22)13-8(2)19/h1,3-6,9,16-18H,(H,20,21)(H2,12,13,14,19,22)

> <InChIKey>
VWMMULBXGNCNAB-UHFFFAOYSA-N

> <SMILES>
O=C1NC(=O)C2=CN(N=C2N1)C3C(C(O)C(C(O3)C(O)=O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H12N4O8

> <Major_Isotope_Mass>
328.065513344

> <ALogP>
-1.3431000000000002

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01352

> <Reaction>
N-Glucuronidation of azole

> <Reaction_ID>
BTMR0174

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Oxypurinol

> <Precursor_SMILES>
O=C1NC2=NNC=C2C(=O)N1

> <Precursor_InChI>
InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)

> <Precursor_InChIKey>
HXNFUBHNUDHIGC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
152.0334

$$$$
BTM01353
  CDK     09212211122D

 45 49  0  0  1  0  0  0  0  0999 V2000
   -1.3000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2641   -2.6492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359   -2.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6000    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4989   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6010   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987    3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7981    0.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2043    5.2682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5012    6.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7941    5.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0885    6.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8075    3.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1116    3.0360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4920    3.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4981    1.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4958    7.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7921    8.2782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1940    8.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  3  9  1  0  0  0  0 
 10  9  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  1  0  0  0 
 10 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
  2 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  1  0  0  0 
 17 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 25 24  1  6  0  0  0 
 17 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 13  1  0  0  0  0 
 26 27  1  1  0  0  0 
 24 28  1  1  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 21 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  1  0  0  0  0 
 34  5  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  1  0  0  0  0 
 34 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 36 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 43 45  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C28H32N2O15/c1-27(42)7-5-4-6-8(44-26-20(36)18(34)19(35)21(45-26)25(40)41)9(7)15(31)10-12(27)17(33)13-14(30(2)3)16(32)11(24(29)39)23(38)28(13,43)22(10)37/h4-6,12-14,17-21,26,32-37,42-43H,1-3H3,(H2,29,39)(H,40,41)/t12-,13-,14+,17+,18?,19?,20?,21?,26?,27-,28+/m1/s1

> <InChIKey>
GNRHWTBAAYMHNL-UIRDDTGISA-N

> <SMILES>
O=C1C2=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=CC=C2[C@](O)(C)[C@@H]4C1=C(O)[C@]5(O)C(=O)C(=C(O)[C@H]([C@@H]5[C@H]4O)N(C)C)C(=O)N

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C28H32N2O15

> <Major_Isotope_Mass>
636.180268324

> <ALogP>
-3.753000000000003

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01353

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Oxytetracycline

> <Precursor_SMILES>
CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O)C(=O)C1=C(C=CC=C1O)[C@@]3(C)O

> <Precursor_InChI>
InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1

> <Precursor_InChIKey>
IWVCMVBTMGNXQD-PXOLEDIWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
460.1481

$$$$
BTM01354
  CDK     09212211122D

 45 49  0  0  1  0  0  0  0  0999 V2000
   -1.3000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2641   -2.6492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359   -2.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6000    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4989   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228   -2.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987    3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7981    0.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5958   -7.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0823   -6.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -5.1911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950   -6.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9090   -4.6704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3870   -4.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3510   -5.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8283   -5.2988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8370   -6.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010   -8.1181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590   -7.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460   -8.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  3  9  1  0  0  0  0 
 10  9  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  1  0  0  0 
 10 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
  2 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  1  0  0  0 
 17 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 25 24  1  6  0  0  0 
 17 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 13  1  0  0  0  0 
 26 27  1  1  0  0  0 
 24 28  1  1  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 21 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  2  0  0  0  0 
 35 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 40 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 42 44  1  0  0  0  0 
 37 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 39 28  1  0  0  0  0 
M  CHG  1  28   1
M  END
> <InChI>
InChI=1S/C28H32N2O15/c1-27(43)7-5-4-6-8(31)9(7)15(32)10-12(27)17(34)13-14(16(33)11(24(29)40)23(39)28(13,44)22(10)38)30(2,3)25-20(37)18(35)19(36)21(45-25)26(41)42/h4-6,12-14,17-21,25,34-37,43-44H,1-3H3,(H5-,29,31,32,33,38,39,40,41,42)/p+1/t12-,13-,14+,17+,18?,19?,20?,21?,25?,27-,28+/m1/s1

> <InChIKey>
XQBQVYUMTAXHNC-MDFZBGALSA-O

> <SMILES>
O=C1C2=C(O)C=CC=C2[C@](O)(C)[C@@H]3C1=C(O)[C@]4(O)C(=O)C(=C(O)[C@H]([C@@H]4[C@H]3O)[N+](C)(C)C5OC(C(O)=O)C(C(C5O)O)O)C(=O)N

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C28H33N2O15

> <Major_Isotope_Mass>
637.188093356

> <ALogP>
-5.358800000000003

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01354

> <Reaction>
N-Glucuronidation of tertiary aliphatic amine

> <Reaction_ID>
BTMR0244

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Oxytetracycline

> <Precursor_SMILES>
CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O)C(=O)C1=C(C=CC=C1O)[C@@]3(C)O

> <Precursor_InChI>
InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1

> <Precursor_InChIKey>
IWVCMVBTMGNXQD-PXOLEDIWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
460.1481

$$$$
BTM01355
  CDK     09212211122D

 37 40  0  0  1  0  0  0  0  0999 V2000
   -1.3000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2641   -2.6492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359   -2.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6000    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4989   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6010   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987    3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7981    0.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010   -3.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9632   -4.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -4.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  3  9  1  0  0  0  0 
 10  9  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  1  0  0  0 
 10 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
  2 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  1  0  0  0 
 17 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 25 24  1  6  0  0  0 
 17 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 13  1  0  0  0  0 
 26 27  1  1  0  0  0 
 24 28  1  1  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 21 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  2  0  0  0  0 
 35 37  2  0  0  0  0 
 35 27  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H24N2O12S/c1-21(31)7-5-4-6-8(25)9(7)15(26)10-12(21)17(36-37(33,34)35)13-14(24(2)3)16(27)11(20(23)30)19(29)22(13,32)18(10)28/h4-6,12-14,17,25,27-28,31-32H,1-3H3,(H2,23,30)(H,33,34,35)/t12-,13-,14+,17+,21-,22+/m1/s1

> <InChIKey>
IZXGKLOBFFTNER-PXOLEDIWSA-N

> <SMILES>
O=C1C2=C(O)C=CC=C2[C@](O)(C)[C@@H]3C1=C(O)[C@]4(O)C(=O)C(=C(O)[C@H]([C@@H]4[C@H]3OS(O)(=O)=O)N(C)C)C(=O)N

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H24N2O12S

> <Major_Isotope_Mass>
540.104995208

> <ALogP>
-1.999600000000001

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01355

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Oxytetracycline

> <Precursor_SMILES>
CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O)C(=O)C1=C(C=CC=C1O)[C@@]3(C)O

> <Precursor_InChI>
InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1

> <Precursor_InChIKey>
IWVCMVBTMGNXQD-PXOLEDIWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
460.1481

$$$$
BTM01356
  CDK     09212211122D

 29 29  0  0  0  0  0  0  0  0999 V2000
    8.7409    8.0096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7358    9.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0322   10.2640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4342   10.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1377    9.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361   10.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5396    9.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2380   10.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9416    9.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600   10.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6565    9.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9581   10.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2545    9.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5562   10.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8526    9.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1542   10.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4507    9.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3338    9.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3443    8.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6438    7.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9342    7.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2312    7.2410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9424    9.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2439   10.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6242   10.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6251   11.7635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6436    5.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9425    4.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3444    4.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 18  3  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H38O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(22)28-21-18(25)16(23)17(24)19(29-21)20(26)27/h16-19,21,23-25H,2-14H2,1H3,(H,26,27)

> <InChIKey>
CMHHYUQGGINAFR-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCCCCCCCCCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H38O8

> <Major_Isotope_Mass>
418.256668176

> <ALogP>
-5.411900000000001

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01356

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Pentadecanoic acid

> <Precursor_SMILES>
CCCCCCCCCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)

> <Precursor_InChIKey>
WQEPLUUGTLDZJY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
242.2245

$$$$
BTM01357
  CDK     09212211122D

 21 20  0  0  0  0  0  0  0  0999 V2000
   18.1865    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(19)18-15-17(20)21/h2-15H2,1H3,(H,18,19)(H,20,21)

> <InChIKey>
GFPGAMQTXLSWHM-UHFFFAOYSA-N

> <SMILES>
O=C(CCCCCCCCCCCCCC)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H33NO3

> <Major_Isotope_Mass>
299.246043916

> <ALogP>
-4.446299999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01357

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Pentadecanoic acid

> <Precursor_SMILES>
CCCCCCCCCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)

> <Precursor_InChIKey>
WQEPLUUGTLDZJY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
242.2245

$$$$
BTM01358
  CDK     09212211122D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.2633    2.7025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2684    1.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720    0.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701    0.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    1.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1681    0.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4646    1.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3401    2.7117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6396    3.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9300    2.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2270    3.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9382    1.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2397    0.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200    0.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209   -1.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394    4.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9383    5.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402    5.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  8  3  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H18O8/c1-2-3-4-5(12)18-11-8(15)6(13)7(14)9(19-11)10(16)17/h6-9,11,13-15H,2-4H2,1H3,(H,16,17)

> <InChIKey>
IIAIZFHASAFUBZ-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H18O8

> <Major_Isotope_Mass>
278.10016753599996

> <ALogP>
-2.531900000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01358

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Pentanoic acid

> <Precursor_SMILES>
CCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)

> <Precursor_InChIKey>
NQPDZGIKBAWPEJ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
102.0680

$$$$
BTM01359
  CDK     09212211122D

 11 10  0  0  0  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H13NO3/c1-2-3-4-6(9)8-5-7(10)11/h2-5H2,1H3,(H,8,9)(H,10,11)

> <InChIKey>
NYZBWOSRZJKQAI-UHFFFAOYSA-N

> <SMILES>
O=C(CCCC)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H13NO3

> <Major_Isotope_Mass>
159.089543276

> <ALogP>
-1.5663000000000005

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01359

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Pentanoic acid

> <Precursor_SMILES>
CCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)

> <Precursor_InChIKey>
NQPDZGIKBAWPEJ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
102.0680

$$$$
BTM01360
  CDK     09212211122D

 28 29  0  0  1  0  0  0  0  0999 V2000
   -3.9786    2.0425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5498    2.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2308    3.9648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    1.4900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6100   -0.0100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9075   -0.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2081   -0.0153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9044   -2.2627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2019   -3.0153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1989   -4.5153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4964   -5.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7969   -4.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8983   -5.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8952   -6.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1927   -7.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6039   -3.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400   -0.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2300   -2.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000   -2.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    0.5100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0300    1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0852   -9.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7877   -9.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4871   -9.7680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7908   -7.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4933   -6.7680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10  9  1  1  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 10 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  8 16  1  6  0  0  0 
 17  5  1  6  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 22 21  1  6  0  0  0 
 17 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  4 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H31N3O6/c1-3-6-13(17(25)20-10-16(23)24)21-11(2)18(26)22-14-8-5-4-7-12(14)9-15(22)19(27)28/h11-15,21H,3-10H2,1-2H3,(H,20,25)(H,23,24)(H,27,28)/t11-,12-,13-,14-,15-/m0/s1

> <InChIKey>
PFOIMGNVTBPJEU-YTFOTSKYSA-N

> <SMILES>
O=C(O)[C@H]1N(C(=O)[C@@H](N[C@H](C(=O)NCC(O)=O)CCC)C)[C@H]2CCCC[C@H]2C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H31N3O6

> <Major_Isotope_Mass>
397.221285712

> <ALogP>
-4.0254

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01360

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Perindoprilat

> <Precursor_SMILES>
[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(O)=O)[C@@]1([H])CCCC2)C(O)=O

> <Precursor_InChI>
InChI=1S/C17H28N2O5/c1-3-6-12(16(21)22)18-10(2)15(20)19-13-8-5-4-7-11(13)9-14(19)17(23)24/h10-14,18H,3-9H2,1-2H3,(H,21,22)(H,23,24)/t10-,11-,12-,13-,14-/m0/s1

> <Precursor_InChIKey>
ODAIHABQVKJNIY-PEDHHIEDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
340.1998

$$$$
BTM01361
  CDK     09212211122D

 28 29  0  0  1  0  0  0  0  0999 V2000
   -3.9786    2.0425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5498    2.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    1.4900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6100   -0.0100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9075   -0.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2081   -0.0153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9044   -2.2627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2019   -3.0153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1989   -4.5153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8983   -5.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6008   -4.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8952   -6.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4964   -5.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4933   -6.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7908   -7.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6039   -3.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400   -0.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2300   -2.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000   -2.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    0.5100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0300    1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1315    7.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0216    6.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5928    6.8962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3406    4.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2308    3.9648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  6  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9  8  1  6  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
  9 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7 16  1  6  0  0  0 
 17  4  1  6  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 22 21  1  6  0  0  0 
 17 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  3 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H31N3O6/c1-3-6-13(19(27)28)21-11(2)18(26)22-14-8-5-4-7-12(14)9-15(22)17(25)20-10-16(23)24/h11-15,21H,3-10H2,1-2H3,(H,20,25)(H,23,24)(H,27,28)/t11-,12-,13-,14-,15-/m0/s1

> <InChIKey>
OAEFSUZKWAWVMV-YTFOTSKYSA-N

> <SMILES>
O=C([C@H]1N(C(=O)[C@@H](N[C@H](C(=O)O)CCC)C)[C@H]2CCCC[C@H]2C1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H31N3O6

> <Major_Isotope_Mass>
397.221285712

> <ALogP>
-4.0254

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01361

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Perindoprilat

> <Precursor_SMILES>
[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(O)=O)[C@@]1([H])CCCC2)C(O)=O

> <Precursor_InChI>
InChI=1S/C17H28N2O5/c1-3-6-12(16(21)22)18-10(2)15(20)19-13-8-5-4-7-11(13)9-14(19)17(23)24/h10-14,18H,3-9H2,1-2H3,(H,21,22)(H,23,24)/t10-,11-,12-,13-,14-/m0/s1

> <Precursor_InChIKey>
ODAIHABQVKJNIY-PEDHHIEDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
340.1998

$$$$
BTM01362
  CDK     09212211122D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -0.0178    1.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3194    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3246    4.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6159    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6107    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3081   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3029   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9029   -1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -0.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0281    4.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2919    4.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5919    4.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5919    6.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8929    7.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2919    7.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2968    8.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0281    6.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3267    7.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8908    4.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1899    4.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8905    2.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
 11  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H16O8/c15-8(6-7-4-2-1-3-5-7)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h1-5,9-12,14,16-18H,6H2,(H,19,20)

> <InChIKey>
ABWSRRGSWCOZTG-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CC2=CC=CC=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H16O8

> <Major_Isotope_Mass>
312.084517472

> <ALogP>
-0.33300000000000024

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01362

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Phenylacetic acid

> <Precursor_SMILES>
OC(=O)CC1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)

> <Precursor_InChIKey>
WLJVXDMOQOGPHL-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
136.0524

$$$$
BTM01363
  CDK     09212211122D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -2.2365    1.9705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4865    3.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135    3.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7635    1.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644    1.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0144    0.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635   -0.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627   -0.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    0.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9865    5.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4865    5.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7365    7.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7365    4.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365    4.5686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)

> <InChIKey>
UTYVDVLMYQPLQB-UHFFFAOYSA-N

> <SMILES>
O=C(CC1=CC=CC=C1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H11NO3

> <Major_Isotope_Mass>
193.073893212

> <ALogP>
0.6325999999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01363

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Phenylacetic acid

> <Precursor_SMILES>
OC(=O)CC1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)

> <Precursor_InChIKey>
WLJVXDMOQOGPHL-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
136.0524

$$$$
BTM01364
  CDK     09212211122D

 31 32  0  0  1  0  0  0  0  0999 V2000
    2.5972   -8.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983   -7.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009   -8.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985   -6.0018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0004   -5.2516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995   -6.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998   -7.5014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5985   -5.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976   -6.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974   -7.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1965   -8.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4959   -7.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962   -5.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970   -5.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8966   -6.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1958   -5.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960   -3.7524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4947   -6.0027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6914   -6.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3924   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0929   -6.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0931   -7.5029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7938   -5.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7943   -3.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0938   -3.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3929   -3.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6920   -3.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0936   -1.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3925   -0.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7944   -0.7514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  9 14  1  0  0  0  0 
  4 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 19  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 21 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 26 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H24N2O10/c22-11(21-17-15(26)13(24)14(25)16(31-17)19(29)30)7-6-10(18(27)28)20-12(23)8-9-4-2-1-3-5-9/h1-5,10,13-17,24-26H,6-8H2,(H,20,23)(H,21,22)(H,27,28)(H,29,30)/t10-,13?,14?,15?,16?,17?/m0/s1

> <InChIKey>
SPWPUYSZRCPWKZ-RRTMOGRQSA-N

> <SMILES>
O=C(O)[C@@H](NC(=O)CC1=CC=CC=C1)CCC(=O)NC2C(C(O)C(C(O2)C(O)=O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H24N2O10

> <Major_Isotope_Mass>
440.143094968

> <ALogP>
-2.1616

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01364

> <Reaction>
N-Glucuronidation of amide

> <Reaction_ID>
BTMR0172

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Phenylacetylglutamine

> <Precursor_SMILES>
NC(=O)CC[C@H](NC(=O)CC1=CC=CC=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1

> <Precursor_InChIKey>
JFLIEFSWGNOPJJ-JTQLQIEISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
264.1110

$$$$
BTM01365
  CDK     09212211122D

 23 23  0  0  1  0  0  0  0  0999 V2000
   -4.8712    8.0071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8712    6.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721    5.7571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2731    6.5071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9740    5.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9740    4.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3250    6.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6240    5.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9236    6.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2226    5.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2221    4.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9226    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6236    4.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721    4.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8712    3.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8712    2.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721    1.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1702    1.2571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0673    6.5071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7683    5.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7683    4.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4692    6.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1702    5.7571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  8 13  1  0  0  0  0 
  3 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H19N3O5/c16-12(19)7-6-11(15(23)17-9-14(21)22)18-13(20)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H2,16,19)(H,17,23)(H,18,20)(H,21,22)/t11-/m0/s1

> <InChIKey>
JXZUPEVORKPPQM-NSHDSACASA-N

> <SMILES>
O=C([C@@H](NC(=O)CC1=CC=CC=C1)CCC(=O)N)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H19N3O5

> <Major_Isotope_Mass>
321.132470708

> <ALogP>
-1.0473000000000006

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01365

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Phenylacetylglutamine

> <Precursor_SMILES>
NC(=O)CC[C@H](NC(=O)CC1=CC=CC=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1

> <Precursor_InChIKey>
JFLIEFSWGNOPJJ-JTQLQIEISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
264.1110

$$$$
BTM01366
  CDK     09212211122D

 18 18  0  0  0  0  0  0  0  0999 V2000
   -4.5464    7.4446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5464    5.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2474    5.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9483    5.9446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6493    5.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6493    3.6946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6498    5.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9488    5.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483    5.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474    5.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5469    3.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2474    2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483    3.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7425    5.9446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4435    5.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4435    3.6946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1445    5.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8454    5.1946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  8 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H14N2O4/c15-10(6-9-4-2-1-3-5-9)13-7-11(16)14-8-12(17)18/h1-5H,6-8H2,(H,13,15)(H,14,16)(H,17,18)

> <InChIKey>
IUWKXRMFNWVUEG-UHFFFAOYSA-N

> <SMILES>
O=C(CNC(=O)CC1=CC=CC=C1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H14N2O4

> <Major_Isotope_Mass>
250.095356928

> <ALogP>
-0.20400000000000063

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01366

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
BTM01363

> <Precursor_SMILES>
O=C(CC1=CC=CC=C1)NCC(O)=O

> <Precursor_InChI>
InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)

> <Precursor_InChIKey>
UTYVDVLMYQPLQB-UHFFFAOYSA-N

> <Precursor_ALogP>
0.6325999999999999

> <Precursor_Major_Isotope_Mass>
193.073893212

$$$$
BTM01367
  CDK     09212211122D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -0.6518    2.9056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570    4.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6395    5.1601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9586    5.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9638    6.6511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2550    4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2494    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5458    2.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8479    2.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8536    4.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571    5.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411    4.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9516    2.8964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2511    2.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5415    2.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8385    2.1371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5497    4.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8512    5.1421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2315    5.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2324    6.6596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2509    0.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5498   -0.1046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9517   -0.1042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  6 11  1  0  0  0  0 
 12  3  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H14O9/c15-7(6-4-2-1-3-5-6)13(21)23-14-10(18)8(16)9(17)11(22-14)12(19)20/h1-5,8-11,14,16-18H,(H,19,20)

> <InChIKey>
HDLLGOJYWQRKBO-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C(=O)C2=CC=CC=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H14O9

> <Major_Isotope_Mass>
326.063782028

> <ALogP>
-0.4820000000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01367

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Phenylglyoxylic acid

> <Precursor_SMILES>
OC(=O)C(=O)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)

> <Precursor_InChIKey>
FAQJJMHZNSSFSM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0316

$$$$
BTM01368
  CDK     09212211122D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.6236    1.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6236    3.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3245    3.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3245    5.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9745    3.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740    3.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731    3.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5726    1.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2731    0.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9740    1.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8197    3.1321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5207    3.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5207    5.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2216    3.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9226    3.8821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H9NO4/c12-8(13)6-11-10(15)9(14)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,15)(H,12,13)

> <InChIKey>
WZACQIDUBHAWGX-UHFFFAOYSA-N

> <SMILES>
O=C(C(=O)C1=CC=CC=C1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H9NO4

> <Major_Isotope_Mass>
207.053157768

> <ALogP>
0.48360000000000025

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01368

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Phenylglyoxylic acid

> <Precursor_SMILES>
OC(=O)C(=O)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)

> <Precursor_InChIKey>
FAQJJMHZNSSFSM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0316

$$$$
BTM01369
  CDK     09212211122D

 23 24  0  0  1  0  0  0  0  0999 V2000
   -1.3152    1.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0084   -0.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885    0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5901   -0.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948   -1.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2979   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037   -1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.4926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9081    0.2529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -1.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    2.5159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    1.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    0.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    1.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    4.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    4.7571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    4.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    6.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    4.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    4.7528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  3  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  1  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H21NO7/c1-7(16)12(8-5-3-2-4-6-8)22-15-11(19)9(17)10(18)13(23-15)14(20)21/h2-7,9-13,15,17-19H,16H2,1H3,(H,20,21)/t7-,9?,10?,11?,12-,13?,15?/m0/s1

> <InChIKey>
DYHPKWYPWMMFPX-VUYMNOHVSA-N

> <SMILES>
O([C@H](C1=CC=CC=C1)[C@@H](N)C)C2OC(C(O)=O)C(C(C2O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H21NO7

> <Major_Isotope_Mass>
327.131802012

> <ALogP>
-1.2301999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01369

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Phenylpropanolamine

> <Precursor_SMILES>
C[C@@H](N)[C@@H](O)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9-/m0/s1

> <Precursor_InChIKey>
DLNKOYKMWOXYQA-CBAPKCEASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
151.0997

$$$$
BTM01370
  CDK     09212211122D

 15 15  0  0  1  0  0  0  0  0999 V2000
   -0.3639    3.8599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3639    2.3599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9351    1.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    2.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5337    1.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5332    0.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337   -0.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9346    0.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6630    1.6099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6630    0.1099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9620    2.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6630    6.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6630    4.6099    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1402    4.8704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1760    3.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  3  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H13NO4S/c1-7(10)9(14-15(11,12)13)8-5-3-2-4-6-8/h2-7,9H,10H2,1H3,(H,11,12,13)/t7-,9-/m0/s1

> <InChIKey>
UEWRHAXPLUWDAO-CBAPKCEASA-N

> <SMILES>
O([C@H](C1=CC=CC=C1)[C@@H](N)C)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H13NO4S

> <Major_Isotope_Mass>
231.05652889599997

> <ALogP>
0.36569999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01370

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Phenylpropanolamine

> <Precursor_SMILES>
C[C@@H](N)[C@@H](O)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9-/m0/s1

> <Precursor_InChIKey>
DLNKOYKMWOXYQA-CBAPKCEASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
151.0997

$$$$
BTM01371
  CDK     09212211122D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.5858    4.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5910    2.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    1.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926    1.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978    0.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1891    2.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4907    1.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7876    2.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0892    1.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0939    0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7970   -0.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4954    0.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0070    2.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175    4.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3170    4.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074    4.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9044    4.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6156    2.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9171    1.7800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974    1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983    0.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168    6.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6157    7.0267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177    7.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  7 12  1  0  0  0  0 
 13  3  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H16O9/c16-8(6-7-4-2-1-3-5-7)14(22)24-15-11(19)9(17)10(18)12(23-15)13(20)21/h1-5,9-12,15,17-19H,6H2,(H,20,21)

> <InChIKey>
YENGPLJNNJQGMR-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C(=O)CC2=CC=CC=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H16O9

> <Major_Isotope_Mass>
340.079432092

> <ALogP>
-0.5968000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01371

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Phenylpyruvic acid

> <Precursor_SMILES>
OC(=O)C(=O)CC1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)

> <Precursor_InChIKey>
BTNMPGBKDVTSJY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
164.0473

$$$$
BTM01372
  CDK     09212211122D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -1.1985    6.2928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9485    4.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985    3.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9485    2.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3015    3.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515    2.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5523    2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023    1.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5515   -0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507   -0.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3007    1.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4485    7.5919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6985    6.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4485    4.9938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1985    6.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4485    4.9938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  6 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H11NO4/c13-9(11(16)12-7-10(14)15)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,16)(H,14,15)

> <InChIKey>
VDKDRUQLUSZWLG-UHFFFAOYSA-N

> <SMILES>
O=C(C(=O)CC1=CC=CC=C1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H11NO4

> <Major_Isotope_Mass>
221.068807832

> <ALogP>
0.36880000000000057

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01372

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Phenylpyruvic acid

> <Precursor_SMILES>
OC(=O)C(=O)CC1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)

> <Precursor_InChIKey>
BTNMPGBKDVTSJY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
164.0473

$$$$
BTM01373
  CDK     09212211122D

 30 29  0  0  0  0  0  0  0  0999 V2000
   12.9904    3.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    3.0905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    4.5905    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.0754    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1112    4.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    5.3405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    2.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    2.3405    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    2.3405    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    3.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    3.0905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    0.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    3.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    2.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.5905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    0.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    0.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    0.0905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -1.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -3.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -1.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  1 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
 13 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H27ClN5O8PS/c15-3-4-20(29(17,27)28)5-6-30-8-10(13(24)18-7-12(22)23)19-11(21)2-1-9(16)14(25)26/h9-10H,1-8,16H2,(H,18,24)(H,19,21)(H,22,23)(H,25,26)(H3,17,27,28)

> <InChIKey>
SSQUMXWDRIGWAE-UHFFFAOYSA-N

> <SMILES>
C(CN(P(=O)(O)N)CCCl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H27ClN5O8PS

> <Major_Isotope_Mass>
491.10064813400004

> <ALogP>
-3.2102000000000004

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01373

> <Reaction>
GSH-conjugation of organohalide

> <Reaction_ID>
BTMR0224

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Phosphoramide mustard

> <Precursor_SMILES>
NP(O)(=O)N(CCCl)CCCl

> <Precursor_InChI>
InChI=1S/C4H11Cl2N2O2P/c5-1-3-8(4-2-6)11(7,9)10/h1-4H2,(H3,7,9,10)

> <Precursor_InChIKey>
RJXQSIKBGKVNRT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
219.9935

$$$$
BTM01374
  CDK     09212211122D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.2400    2.8941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2452    1.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9488    0.6396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5468    0.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5523   -0.8522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8542   -1.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1508   -0.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1454    0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472    1.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6367    2.9033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6628    3.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9532    2.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502    3.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614    1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629    0.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6432    0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6441   -0.8599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6626    5.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9615    5.9043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366    5.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4  9  1  0  0  0  0 
  3 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H13NO8/c14-6-7(15)9(10(17)18)20-12(8(6)16)21-11(19)5-3-1-2-4-13-5/h1-4,6-9,12,14-16H,(H,17,18)

> <InChIKey>
ZGZDFDKZBYTQFR-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C2=NC=CC=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H13NO8

> <Major_Isotope_Mass>
299.0641163760001

> <ALogP>
-1.0806000000000007

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01374

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Picolinic acid

> <Precursor_SMILES>
OC(=O)C1=CC=CC=N1

> <Precursor_InChI>
InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)

> <Precursor_InChIKey>
SIOXPEMLGUPBBT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
123.0320

$$$$
BTM01375
  CDK     09212211122D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.5264   -1.7100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5262   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251    0.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1251   -0.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4251    0.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4251    2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1251    2.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251    2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700   -0.2108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711    0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713    2.0394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281   -0.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2270    0.5398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  3  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-3-1-2-4-9-6/h1-4H,5H2,(H,10,13)(H,11,12)

> <InChIKey>
MNYZGNSHBPLAFN-UHFFFAOYSA-N

> <SMILES>
O=C(C1=NC=CC=C1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H8N2O3

> <Major_Isotope_Mass>
180.05349211599997

> <ALogP>
-0.1150000000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01375

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Picolinic acid

> <Precursor_SMILES>
OC(=O)C1=CC=CC=N1

> <Precursor_InChI>
InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)

> <Precursor_InChIKey>
SIOXPEMLGUPBBT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
123.0320

$$$$
BTM01376
  CDK     09212211122D

 13 13  0  0  1  0  0  0  0  0999 V2000
    7.7199    0.9241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2939    0.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0839    1.3388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8739    0.4588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4479    0.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1378    2.3917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339   -0.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8339   -0.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6360   -0.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100   -0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8999   -2.0829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0941    0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320   -0.0782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  5  6  2  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13  5  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H10N2O4/c10-5-2-1-4(9-5)7(13)8-3-6(11)12/h4H,1-3H2,(H,8,13)(H,9,10)(H,11,12)/t4-/m0/s1

> <InChIKey>
HLPLTUJPJMFPMP-BYPYZUCNSA-N

> <SMILES>
O=C1N[C@H](C(=O)NCC(O)=O)CC1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H10N2O4

> <Major_Isotope_Mass>
186.0640568

> <ALogP>
-2.1214999999999993

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01376

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Pidolic acid

> <Precursor_SMILES>
OC(=O)[C@@H]1CCC(=O)N1

> <Precursor_InChI>
InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1

> <Precursor_InChIKey>
ODHCTXKNWHHXJC-VKHMYHEASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
129.0425

$$$$
BTM01377
  CDK     09212211122D

 28 29  0  0  0  0  0  0  0  0999 V2000
    0.4590    2.2424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9122    1.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    0.1428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1244    2.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9654    4.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788    5.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4709    6.3849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830    6.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6664    4.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7048    4.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9171    5.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2883    4.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473    2.9351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5005    5.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5464    4.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5487    5.8237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717    4.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0378    3.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4075    2.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6147    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9821    2.8362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4684    4.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6866    5.8267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789    5.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9260    7.0676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5611    1.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9301    0.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3457    0.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
  6 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 17 14  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H22N2O10/c17-4-8-7(3-9(19)20)6(5-18-8)1-2-10(21)27-16-13(24)11(22)12(23)14(28-16)15(25)26/h5,11-14,16,18,22-24H,1-4,17H2,(H,19,20)(H,25,26)

> <InChIKey>
PETWMDURUFNZBZ-UHFFFAOYSA-N

> <SMILES>
O=C(O)CC1=C(NC=C1CCC(=O)OC2OC(C(O)C(O)C2O)C(O)=O)CN

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H22N2O10

> <Major_Isotope_Mass>
402.12744490399996

> <ALogP>
-2.1404

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01377

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Porphobilinogen

> <Precursor_SMILES>
NCC1=C(CC(O)=O)C(CCC(O)=O)=CN1

> <Precursor_InChI>
InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)

> <Precursor_InChIKey>
QSHWIQZFGQKFMA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
226.0953

$$$$
BTM01378
  CDK     09212211122D

 28 29  0  0  0  0  0  0  0  0999 V2000
    4.9696    1.0916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680    1.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6628    3.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3715    1.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3767   -0.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5937   -1.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1391   -2.7233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6429   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1675   -1.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2620   -0.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3703   -1.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7998   -1.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1210    0.0582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -2.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0186   -0.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1370   -1.8287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9592    4.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2792    3.3415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5792    4.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5792    5.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8803    6.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2792    6.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2842    7.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9592    5.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6606    6.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8781    3.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1773    4.0911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8779    1.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
  6 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 17  3  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H22N2O10/c17-4-8-7(6(5-18-8)1-2-9(19)20)3-10(21)27-16-13(24)11(22)12(23)14(28-16)15(25)26/h5,11-14,16,18,22-24H,1-4,17H2,(H,19,20)(H,25,26)

> <InChIKey>
CCASQLVBFWMVEP-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CC2=C(NC=C2CCC(=O)O)CN

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H22N2O10

> <Major_Isotope_Mass>
402.12744490399996

> <ALogP>
-2.1404

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01378

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Porphobilinogen

> <Precursor_SMILES>
NCC1=C(CC(O)=O)C(CCC(O)=O)=CN1

> <Precursor_InChI>
InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)

> <Precursor_InChIKey>
QSHWIQZFGQKFMA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
226.0953

$$$$
BTM01379
  CDK     09212211122D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0704    0.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3008   -0.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4598   -2.0215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5131    0.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3541    1.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675    2.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8596    4.2206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3717    4.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0551    2.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162    1.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5284    2.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8996    2.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0586    0.7708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9351    2.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9374    3.6594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0665    2.8131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6953    3.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5363    4.9127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4830    2.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1118    3.1458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  6 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H17N3O5/c13-4-9-8(3-11(17)18)7(5-14-9)1-2-10(16)15-6-12(19)20/h5,14H,1-4,6,13H2,(H,15,16)(H,17,18)(H,19,20)

> <InChIKey>
COPLIVMEYKXFIY-UHFFFAOYSA-N

> <SMILES>
O=C(O)CC1=C(NC=C1CCC(=O)NCC(O)=O)CN

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H17N3O5

> <Major_Isotope_Mass>
283.116820644

> <ALogP>
-1.1748000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01379

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Porphobilinogen

> <Precursor_SMILES>
NCC1=C(CC(O)=O)C(CCC(O)=O)=CN1

> <Precursor_InChI>
InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)

> <Precursor_InChIKey>
QSHWIQZFGQKFMA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
226.0953

$$$$
BTM01380
  CDK     09212211122D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.2050    1.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3640    2.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7352    3.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9474    2.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3774    3.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2574    1.8789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3774    0.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9474    1.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7352    0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8942   -1.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2654   -1.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4776   -0.9707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4244   -3.3457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427    4.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3103    4.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8029    3.4550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317    4.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2727    5.5547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2194    3.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518    3.7877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
  5 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H17N3O5/c13-4-9-8(3-10(16)15-6-12(19)20)7(5-14-9)1-2-11(17)18/h5,14H,1-4,6,13H2,(H,15,16)(H,17,18)(H,19,20)

> <InChIKey>
CLNATZXSSMNOQN-UHFFFAOYSA-N

> <SMILES>
O=C(CC1=C(NC=C1CCC(=O)O)CN)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H17N3O5

> <Major_Isotope_Mass>
283.116820644

> <ALogP>
-1.1748000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01380

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Porphobilinogen

> <Precursor_SMILES>
NCC1=C(CC(O)=O)C(CCC(O)=O)=CN1

> <Precursor_InChI>
InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)

> <Precursor_InChIKey>
QSHWIQZFGQKFMA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
226.0953

$$$$
BTM01381
  CDK     09212211122D

 39 41  0  0  1  0  0  0  0  0999 V2000
    5.5191    2.4724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2199    3.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210    2.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2197    4.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5192    5.4730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5197    6.9739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8188    7.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1177    6.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8191    9.2236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2206    7.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9211    6.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9206    5.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6221    7.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3230    6.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9760    7.7230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750    6.9730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2750    5.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9760    4.7230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5741    4.7230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5741    7.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8731    6.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8657    5.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1320    4.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4857    5.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7747    4.6931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4931    6.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1468    7.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0836    5.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1088    6.9439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4155    7.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6986    6.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0029    7.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6922    5.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9864    4.6604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3666    4.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3529    3.1685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4299    9.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7360    9.9195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1381    9.9444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  4 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 16 15  1  6  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 16 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 21 27  1  0  0  0  0 
 28 25  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 30 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H26N2O13/c27-16-17(28)19(23(36)37)39-24(18(16)29)38-12-3-1-10(2-4-12)7-13(20(30)31)25-6-5-11-8-14(21(32)33)26-15(9-11)22(34)35/h1-6,8,13,15-19,24-25,27-29H,7,9H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)/b6-5+/t13-,15-,16?,17?,18?,19?,24?/m0/s1

> <InChIKey>
PDPHXZKUHGEZSL-KUIYAETLSA-N

> <SMILES>
O=C(O)C1=N[C@H](C(=O)O)CC(=C1)/C=C/N[C@H](C(=O)O)CC2=CC=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H26N2O13

> <Major_Isotope_Mass>
550.143488892

> <ALogP>
-1.5904999999999998

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01381

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Portulacaxanthin II

> <Precursor_SMILES>
OC(=O)[C@H](CC1=CC=C(O)C=C1)N\C=C\C1=CC(=N[C@@H](C1)C(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C18H18N2O7/c21-12-3-1-10(2-4-12)7-13(16(22)23)19-6-5-11-8-14(17(24)25)20-15(9-11)18(26)27/h1-6,8,13,15,19,21H,7,9H2,(H,22,23)(H,24,25)(H,26,27)/b6-5+/t13-,15-/m0/s1

> <Precursor_InChIKey>
XZCZKQZHJKYDQW-RFMXEPQUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
374.1114

$$$$
BTM01382
  CDK     09212211122D

 31 32  0  0  1  0  0  0  0  0999 V2000
   -9.7440    9.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4448    8.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1459    9.2801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4446    7.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7441    6.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7446    4.7782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.0437    4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3427    4.7786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0440    2.5284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4456    4.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1460    4.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1456    6.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8470    4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5480    4.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2489    4.0290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9499    4.7790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9499    6.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2489    7.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6508    7.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6508    4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6482    4.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6408    6.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071    7.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608    6.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5498    7.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2682    4.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    4.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1477    7.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8586    6.3261    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9097    5.1645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8379    5.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  4 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 16 15  1  6  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 16 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 21 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  2  0  0  0  0 
 29 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H18N2O10S/c21-16(22)13(7-10-1-3-12(4-2-10)30-31(27,28)29)19-6-5-11-8-14(17(23)24)20-15(9-11)18(25)26/h1-6,8,13,15,19H,7,9H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28,29)/b6-5+/t13-,15-/m0/s1

> <InChIKey>
IFZYINUECMJRDS-RFMXEPQUSA-N

> <SMILES>
O=C(O)C1=N[C@H](C(=O)O)CC(=C1)/C=C/N[C@H](C(=O)O)CC2=CC=C(OS(O)(=O)=O)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H18N2O10S

> <Major_Isotope_Mass>
454.06821577600005

> <ALogP>
-0.18110000000000007

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01382

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Portulacaxanthin II

> <Precursor_SMILES>
OC(=O)[C@H](CC1=CC=C(O)C=C1)N\C=C\C1=CC(=N[C@@H](C1)C(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C18H18N2O7/c21-12-3-1-10(2-4-12)7-13(16(22)23)19-6-5-11-8-14(17(24)25)20-15(9-11)18(26)27/h1-6,8,13,15,19,21H,7,9H2,(H,22,23)(H,24,25)(H,26,27)/b6-5+/t13-,15-/m0/s1

> <Precursor_InChIKey>
XZCZKQZHJKYDQW-RFMXEPQUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
374.1114

$$$$
BTM01383
  CDK     09212211122D

 31 32  0  0  1  0  0  0  0  0999 V2000
   -9.1135    8.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8143    7.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5154    8.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8141    5.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1136    5.2381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1141    3.7372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4132    2.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7121    3.7376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4135    1.4874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8150    2.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5155    3.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5150    5.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2165    2.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9174    3.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6184    2.9881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3194    3.7381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0203    2.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0203    1.4881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3194    5.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0203    5.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0277    7.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386    8.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5923    7.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8813    8.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997    6.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534    5.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1758    2.9881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8768    3.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8768    5.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5778    2.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    3.7381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  4 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 16 15  1  1  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 16 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 20 26  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 17  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H21N3O8/c24-13-3-1-11(2-4-13)7-14(18(27)22-10-17(25)26)21-6-5-12-8-15(19(28)29)23-16(9-12)20(30)31/h1-6,8,14,16,21,24H,7,9-10H2,(H,22,27)(H,25,26)(H,28,29)(H,30,31)/b6-5+/t14-,16-/m0/s1

> <InChIKey>
WFPYQOICNAWJPW-NCVJHSOJSA-N

> <SMILES>
O=C(O)C1=N[C@H](C(=O)O)CC(=C1)/C=C/N[C@H](C(=O)NCC(O)=O)CC2=CC=C(O)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H21N3O8

> <Major_Isotope_Mass>
431.13286463199995

> <ALogP>
-0.6248999999999996

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01383

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Portulacaxanthin II

> <Precursor_SMILES>
OC(=O)[C@H](CC1=CC=C(O)C=C1)N\C=C\C1=CC(=N[C@@H](C1)C(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C18H18N2O7/c21-12-3-1-10(2-4-12)7-13(16(22)23)19-6-5-11-8-14(17(24)25)20-15(9-11)18(26)27/h1-6,8,13,15,19,21H,7,9H2,(H,22,23)(H,24,25)(H,26,27)/b6-5+/t13-,15-/m0/s1

> <Precursor_InChIKey>
XZCZKQZHJKYDQW-RFMXEPQUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
374.1114

$$$$
BTM01384
  CDK     09212211122D

 31 32  0  0  1  0  0  0  0  0999 V2000
    4.5450   -1.8607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458   -1.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469   -1.8611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456    0.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5451    1.1399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5456    2.6407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8448    3.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1437    2.6403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2466    3.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9471    2.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466    1.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6480    3.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510    2.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9501    3.3899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2491    2.6399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2491    1.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9501    0.3899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5481    0.3899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5481    3.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8472    2.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8398    1.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1061    0.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4598    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7488    0.3600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4671    2.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1209    3.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436    7.8901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1444    7.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8455    7.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1442    5.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8450    4.8905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  7  8  2  0  0  0  0 
  6  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  4 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 15 14  1  6  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 15 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 20 26  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H21N3O8/c24-13-3-1-11(2-4-13)7-15(19(28)29)21-6-5-12-8-14(18(27)22-10-17(25)26)23-16(9-12)20(30)31/h1-6,9,14-15,21,24H,7-8,10H2,(H,22,27)(H,25,26)(H,28,29)(H,30,31)/b6-5+/t14-,15-/m0/s1

> <InChIKey>
KSDTVWJKXLRUJW-WHJWBVKISA-N

> <SMILES>
O=C(O)C1=N[C@H](C(=O)NCC(O)=O)CC(=C1)/C=C/N[C@H](C(=O)O)CC2=CC=C(O)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H21N3O8

> <Major_Isotope_Mass>
431.13286463200006

> <ALogP>
-0.6248999999999996

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01384

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Portulacaxanthin II

> <Precursor_SMILES>
OC(=O)[C@H](CC1=CC=C(O)C=C1)N\C=C\C1=CC(=N[C@@H](C1)C(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C18H18N2O7/c21-12-3-1-10(2-4-12)7-13(16(22)23)19-6-5-11-8-14(17(24)25)20-15(9-11)18(26)27/h1-6,8,13,15,19,21H,7,9H2,(H,22,23)(H,24,25)(H,26,27)/b6-5+/t13-,15-/m0/s1

> <Precursor_InChIKey>
XZCZKQZHJKYDQW-RFMXEPQUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
374.1114

$$$$
BTM01385
  CDK     09212211122D

 31 32  0  0  1  0  0  0  0  0999 V2000
    7.1608    4.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8619    4.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5627    4.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5623    6.3957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2627    7.1465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2630    8.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5621    9.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641    9.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637    6.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642    4.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2637    4.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6651    4.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6339    4.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9329    4.1457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2320    4.8957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2320    6.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9329    7.1457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5310    7.1457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5310    4.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8300    4.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1254    4.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4134    4.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4465    6.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7553    7.1346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1512    7.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8228    6.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.3545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1615    0.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.3549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1613    1.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8621    2.6451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  3 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 15 14  1  1  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 15 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 20 26  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H21N3O8/c24-13-3-1-11(2-4-13)7-15(19(28)29)21-6-5-12-8-14(18(27)22-10-17(25)26)23-16(9-12)20(30)31/h1-6,8,15-16,21,24H,7,9-10H2,(H,22,27)(H,25,26)(H,28,29)(H,30,31)/b6-5+/t15-,16-/m0/s1

> <InChIKey>
ABBPCRGMOGKYNZ-DKLOGILVSA-N

> <SMILES>
O=C(C1=N[C@H](C(=O)O)CC(=C1)/C=C/N[C@H](C(=O)O)CC2=CC=C(O)C=C2)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H21N3O8

> <Major_Isotope_Mass>
431.13286463200006

> <ALogP>
-0.6248999999999996

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01385

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Portulacaxanthin II

> <Precursor_SMILES>
OC(=O)[C@H](CC1=CC=C(O)C=C1)N\C=C\C1=CC(=N[C@@H](C1)C(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C18H18N2O7/c21-12-3-1-10(2-4-12)7-13(16(22)23)19-6-5-11-8-14(17(24)25)20-15(9-11)18(26)27/h1-6,8,13,15,19,21H,7,9H2,(H,22,23)(H,24,25)(H,26,27)/b6-5+/t13-,15-/m0/s1

> <Precursor_InChIKey>
XZCZKQZHJKYDQW-RFMXEPQUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
374.1114

$$$$
BTM01386
  CDK     09212211122D

 38 42  0  0  1  0  0  0  0  0999 V2000
   -5.4631   -3.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642   -2.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8642   -3.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642   -2.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642   -1.2582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2642   -0.5082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2642    0.9918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5631    1.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0358    1.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    0.9918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7558    1.4518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0522    2.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480    3.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4560    3.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8280    4.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    4.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6458    0.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7558   -0.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358   -0.5082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0358   -1.2582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0358   -2.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642   -3.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930    2.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642    0.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8642   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642   -1.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6448    3.7064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6441    2.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9625    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2638    2.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9545   -0.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2516   -0.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643   -0.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3646   -0.0570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3539    1.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643   -2.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9633   -3.0576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3652   -3.0576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  5  4  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  6  0  0  0 
 11 13  1  1  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 11 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 19 18  1  1  0  0  0 
 10 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  6 20  1  0  0  0  0 
 20 21  1  6  0  0  0 
 21 22  1  0  0  0  0 
  4 22  1  0  0  0  0 
 10 23  1  1  0  0  0 
  5 24  1  1  0  0  0 
  5 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
  2 26  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 12  1  0  0  0  0 
 33 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C27H36O11/c1-25-7-5-13(29)9-12(25)3-4-14-15-6-8-27(17(31)11-28,26(15,2)10-16(30)18(14)25)38-24-21(34)19(32)20(33)22(37-24)23(35)36/h5,7,9,14-16,18-22,24,28,30,32-34H,3-4,6,8,10-11H2,1-2H3,(H,35,36)/t14-,15-,16-,18+,19?,20?,21?,22?,24?,25-,26-,27-/m0/s1

> <InChIKey>
VFMPTCASJYYHQS-PERRNBCPSA-N

> <SMILES>
O=C1C=C2[C@]([C@H]3[C@@H](O)C[C@@]4([C@@](OC5OC(C(C(C5O)O)O)C(O)=O)(C(=O)CO)CC[C@H]4[C@@H]3CC2)C)(C)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C27H36O11

> <Major_Isotope_Mass>
536.225761972

> <ALogP>
-2.502400000000002

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01386

> <Reaction>
17-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0163

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Prednisolone

> <Precursor_SMILES>
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO

> <Precursor_InChI>
InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1

> <Precursor_InChIKey>
OIGNJSKKLXVSLS-VWUMJDOOSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
360.1936

$$$$
BTM01387
  CDK     09212211122D

 35 39  0  0  1  0  0  0  0  0999 V2000
   -5.4977   -2.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -2.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8900   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200   -2.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6200   -0.5600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3200    0.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0100   -0.5600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2800    0.1600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2800    1.6300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7100    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909    3.5108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2009    4.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6618    3.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5500    0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507    3.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200    1.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0930   -4.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0897   -2.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4066   -2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7093   -2.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3960   -0.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6917    0.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1044    0.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8061   -0.5765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7981   -2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1017    1.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3994    2.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8013    2.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 11 13  1  0  0  0  0 
 10 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  8 15  1  1  0  0  0 
  9 16  1  1  0  0  0 
  9 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6 18  1  1  0  0  0 
  7 19  1  6  0  0  0 
 19 20  1  0  0  0  0 
  4 20  1  0  0  0  0 
  5 21  1  1  0  0  0 
  5 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  2 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32  1  1  0  0  0  0 
 30 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C27H44O8/c1-13(28)17-6-7-18-16-5-4-14-12-15(8-10-26(14,2)19(16)9-11-27(17,18)3)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h13-23,25,28-31H,4-12H2,1-3H3,(H,32,33)/t13-,14+,15-,16-,17?,18-,19-,20?,21?,22?,23?,25?,26-,27+/m0/s1

> <InChIKey>
ZFFFJLDTCLJDHL-IILFDZOHSA-N

> <SMILES>
O([C@@H]1C[C@@H]2[C@]([C@@H]3[C@H]([C@H]4[C@](C([C@@H](O)C)CC4)(C)CC3)CC2)(C)CC1)C5OC(C(C(C5O)O)O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C27H44O8

> <Major_Isotope_Mass>
496.303618368

> <ALogP>
-1.6868999999999976

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01387

> <Reaction>
3-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0157

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Pregnandiol

> <Precursor_SMILES>
[H][C@@]12CCC([C@H](C)O)[C@@]1(C)CC[C@H]1[C@@]2([H])CC[C@]2([H])C[C@@H](O)CC[C@]12C

> <Precursor_InChI>
InChI=1S/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3/t13-,14+,15-,16-,17?,18-,19-,20-,21+/m0/s1

> <Precursor_InChIKey>
YWYQTGBBEZQBGO-GQPHTUMSSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
320.2715

$$$$
BTM01388
  CDK     09212211122D

 27 30  0  0  1  0  0  0  0  0999 V2000
   -5.4977   -2.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -2.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8900   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200   -2.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6200   -0.5600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3200    0.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0100   -0.5600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2800    0.1600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2800    1.6300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7100    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909    3.5108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2009    4.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6618    3.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5500    0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507    3.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200    1.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0957   -2.8471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7981   -2.0947    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8360   -0.9439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7643   -0.9474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 11 13  1  0  0  0  0 
 10 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  8 15  1  1  0  0  0 
  9 16  1  1  0  0  0 
  9 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6 18  1  1  0  0  0 
  7 19  1  6  0  0  0 
 19 20  1  0  0  0  0 
  4 20  1  0  0  0  0 
  5 21  1  1  0  0  0 
  5 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  2 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  2  0  0  0  0 
 25  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H36O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22H,4-12H2,1-3H3,(H,23,24,25)/t13-,14+,15-,16-,17?,18-,19-,20-,21+/m0/s1

> <InChIKey>
ZIVKBPVUJZDVBI-GQPHTUMSSA-N

> <SMILES>
O([C@@H]1C[C@@H]2[C@]([C@@H]3[C@H]([C@H]4[C@](C([C@@H](O)C)CC4)(C)CC3)CC2)(C)CC1)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H36O5S

> <Major_Isotope_Mass>
400.228345252

> <ALogP>
-0.0909999999999998

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01388

> <Reaction>
3-OH-Sulfation of sterol

> <Reaction_ID>
BTMR0503

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Pregnandiol

> <Precursor_SMILES>
[H][C@@]12CCC([C@H](C)O)[C@@]1(C)CC[C@H]1[C@@]2([H])CC[C@]2([H])C[C@@H](O)CC[C@]12C

> <Precursor_InChI>
InChI=1S/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3/t13-,14+,15-,16-,17?,18-,19-,20-,21+/m0/s1

> <Precursor_InChIKey>
YWYQTGBBEZQBGO-GQPHTUMSSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
320.2715

$$$$
BTM01389
  CDK     09212211122D

 35 39  0  0  1  0  0  0  0  0999 V2000
    3.2009    4.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909    3.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100    2.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2800    1.6300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2800    0.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0100   -0.5600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3200    0.1600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6200   -0.5600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6200   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -2.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4977   -2.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200    1.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5500    0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507    3.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6618    3.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0930   -4.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0897   -2.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4066   -2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7093   -2.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3960   -0.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6917    0.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1044    0.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8061   -0.5765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7981   -2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1017    1.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3994    2.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8013    2.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  1  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  8 14  1  0  0  0  0 
  9 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
  6 16  1  6  0  0  0 
  8 17  1  1  0  0  0 
  7 18  1  1  0  0  0 
 18 19  1  0  0  0  0 
  4 19  1  0  0  0  0 
  5 20  1  1  0  0  0 
 20 21  1  0  0  0  0 
  3 21  1  0  0  0  0 
  4 22  1  1  0  0  0 
  2 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 12  1  0  0  0  0 
 30 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C27H40O8/c1-13(28)17-6-7-18-16-5-4-14-12-15(8-10-26(14,2)19(16)9-11-27(17,18)3)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h4,15-23,25,29-31H,5-12H2,1-3H3,(H,32,33)/t15-,16-,17+,18-,19-,20?,21?,22?,23?,25?,26-,27+/m0/s1

> <InChIKey>
OIXRDYLASYTIRO-WYBNSGJFSA-N

> <SMILES>
O=C([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(C[C@@H](OC5OC(C(C(C5O)O)O)C(O)=O)CC4)=CC3)C)CC2)CC1)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C27H40O8

> <Major_Isotope_Mass>
492.27231824

> <ALogP>
-1.3836999999999982

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01389

> <Reaction>
3-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0157

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Pregnenolone

> <Precursor_SMILES>
[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C

> <Precursor_InChI>
InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1

> <Precursor_InChIKey>
ORNBQBCIOKFOEO-QGVNFLHTSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
316.2402

$$$$
BTM01390
  CDK     09212211122D

 27 30  0  0  1  0  0  0  0  0999 V2000
    3.2009    4.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909    3.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100    2.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2800    1.6300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2800    0.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0100   -0.5600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3200    0.1600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6200   -0.5600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6200   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -2.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4977   -2.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200    1.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5500    0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507    3.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6618    3.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0957   -2.8471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7981   -2.0947    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8360   -0.9439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7643   -0.9474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  1  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  8 14  1  0  0  0  0 
  9 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
  6 16  1  6  0  0  0 
  8 17  1  1  0  0  0 
  7 18  1  1  0  0  0 
 18 19  1  0  0  0  0 
  4 19  1  0  0  0  0 
  5 20  1  1  0  0  0 
 20 21  1  0  0  0  0 
  3 21  1  0  0  0  0 
  4 22  1  1  0  0  0 
  2 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  2  0  0  0  0 
 25 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/t15-,16-,17+,18-,19-,20-,21+/m0/s1

> <InChIKey>
DIJBBUIOWGGQOP-QGVNFLHTSA-N

> <SMILES>
O=C([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(C[C@@H](OS(O)(=O)=O)CC4)=CC3)C)CC2)CC1)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H32O5S

> <Major_Isotope_Mass>
396.197045124

> <ALogP>
0.21219999999999956

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01390

> <Reaction>
3-OH-Sulfation of sterol

> <Reaction_ID>
BTMR0503

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Pregnenolone

> <Precursor_SMILES>
[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C

> <Precursor_InChI>
InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1

> <Precursor_InChIKey>
ORNBQBCIOKFOEO-QGVNFLHTSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
316.2402

$$$$
BTM01391
  CDK     09212211122D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -3.5612   -1.0590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4037    0.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6169    1.3149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0331    1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8200    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000    0.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4900   -0.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000   -1.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8200   -1.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600    2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9874    0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2184    1.5941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5920    0.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7535   -0.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1278   -1.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5436   -1.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7111   -2.8788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1490   -0.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9394   -1.6629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8019    1.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1747    1.2715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6391    3.3672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  5  9  2  0  0  0  0 
  6 10  1  0  0  0  0 
 11  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H16N2O8/c1-14-4-13-3-5(14)2-6(15)21-12-9(18)7(16)8(17)10(22-12)11(19)20/h3-4,7-10,12,16-18H,2H2,1H3,(H,19,20)

> <InChIKey>
FOEZABQRGKXLBM-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CC=2N(C=NC2)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H16N2O8

> <Major_Isotope_Mass>
316.09066547199996

> <ALogP>
-1.9485000000000006

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01391

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Pros-methylimidazoleacetic acid

> <Precursor_SMILES>
CN1C=NC=C1CC(O)=O

> <Precursor_InChI>
InChI=1S/C6H8N2O2/c1-8-4-7-3-5(8)2-6(9)10/h3-4H,2H2,1H3,(H,9,10)

> <Precursor_InChIKey>
UJCGYTCAMOHYCG-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
140.0585

$$$$
BTM01392
  CDK     09212211122D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -3.5200    2.3384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6774    0.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0480    0.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2612    1.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6812    0.6594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5712    1.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6812    3.0794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2612    2.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1411   -0.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4900    0.3012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1194   -0.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0380   -1.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0937    0.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4643   -0.0356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  4  8  2  0  0  0  0 
  5  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H11N3O3/c1-11-5-9-3-6(11)2-7(12)10-4-8(13)14/h3,5H,2,4H2,1H3,(H,10,12)(H,13,14)

> <InChIKey>
DCWZNYAKMFSGBX-UHFFFAOYSA-N

> <SMILES>
O=C(CC=1N(C=NC1)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H11N3O3

> <Major_Isotope_Mass>
197.08004121199997

> <ALogP>
-0.9828999999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01392

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Pros-methylimidazoleacetic acid

> <Precursor_SMILES>
CN1C=NC=C1CC(O)=O

> <Precursor_InChI>
InChI=1S/C6H8N2O2/c1-8-4-7-3-5(8)2-6(9)10/h3-4H,2H2,1H3,(H,9,10)

> <Precursor_InChIKey>
UJCGYTCAMOHYCG-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
140.0585

$$$$
BTM01393
  CDK     09212211122D

 37 38  0  0  1  0  0  0  0  0999 V2000
    2.1954    9.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8204    8.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0890    7.1978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5981    7.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900    8.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7810    8.0772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3838    6.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6690    9.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1600    9.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0481   10.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5390   10.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4271   11.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0944    6.0846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7822    4.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8967    3.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5846    2.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579    1.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8457    0.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4190   -0.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1069   -1.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214   -2.7184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3198   -2.1777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4706    6.6942    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2993    8.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7723    5.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6461   11.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3524   10.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0481   11.2219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3630    8.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0687    8.2214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0687    6.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3642    5.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3754    4.4671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6771    6.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9837    6.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6585    8.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9503    9.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  1  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  3 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 13 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2 24  1  0  0  0  0 
 23 25  1  6  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 25  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H40O11/c1-2-3-6-9-15(27)12-13-16-17(10-7-4-5-8-11-20(29)30)19(14-18(16)28)36-26-23(33)21(31)22(32)24(37-26)25(34)35/h4,7,12-13,15-17,19,21-24,26-27,31-33H,2-3,5-6,8-11,14H2,1H3,(H,29,30)(H,34,35)/b7-4-,13-12+/t15-,16+,17+,19-,21?,22?,23?,24?,26?/m0/s1

> <InChIKey>
XUXSZLSULCFESR-KGKPWGKXSA-N

> <SMILES>
O=C1[C@H](/C=C/[C@@H](O)CCCCC)[C@@H](C/C=C\CCCC(=O)O)[C@H](C1)OC2OC(C(O)=O)C(C(C2O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H40O11

> <Major_Isotope_Mass>
528.2570621

> <ALogP>
-3.686

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01393

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Prostaglandin D2

> <Precursor_SMILES>
CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(O)=O)[C@@H](O)CC1=O

> <Precursor_InChI>
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1

> <Precursor_InChIKey>
BHMBVRSPMRCCGG-OUTUXVNYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
352.2249

$$$$
BTM01394
  CDK     09212211122D

 37 38  0  0  1  0  0  0  0  0999 V2000
   -0.8963    8.1758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5260    8.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347    7.7874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7399    6.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435    5.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486    4.0329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8478    3.2784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7503    3.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467    4.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3483    3.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6448    4.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9464    3.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9485    8.6686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3742    8.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4909    9.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9166    8.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2255    7.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6511    6.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9600    5.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3856    4.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5024    5.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6945    3.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887   10.1020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9764   10.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3685   11.3169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7581    8.5431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4592    7.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1600    8.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4594    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1599    5.5421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494    4.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4398    3.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4407    1.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7580    4.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0595    3.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7498    5.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0468    6.3015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  1  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  3 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 13 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2 24  1  0  0  0  0 
 23 25  1  6  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31  7  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H40O11/c1-2-3-6-9-15(36-26-23(33)21(31)22(32)24(37-26)25(34)35)12-13-17-16(18(27)14-19(17)28)10-7-4-5-8-11-20(29)30/h4,7,12-13,15-18,21-24,26-27,31-33H,2-3,5-6,8-11,14H2,1H3,(H,29,30)(H,34,35)/b7-4-,13-12+/t15-,16+,17+,18-,21?,22?,23?,24?,26?/m0/s1

> <InChIKey>
JEMVGVUBWLYNSZ-ISKCJMSDSA-N

> <SMILES>
O=C1[C@H](/C=C/[C@@H](OC2OC(C(O)=O)C(C(C2O)O)O)CCCCC)[C@@H](C/C=C\CCCC(=O)O)[C@H](C1)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H40O11

> <Major_Isotope_Mass>
528.2570621

> <ALogP>
-3.686

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01394

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Prostaglandin D2

> <Precursor_SMILES>
CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(O)=O)[C@@H](O)CC1=O

> <Precursor_InChI>
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1

> <Precursor_InChIKey>
BHMBVRSPMRCCGG-OUTUXVNYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
352.2249

$$$$
BTM01395
  CDK     09212211122D

 37 38  0  0  1  0  0  0  0  0999 V2000
    7.0215    6.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322    6.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5237    7.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8224    8.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2448    9.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5435   10.6065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4199   11.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9659   11.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2647   12.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6870   13.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9858   14.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4082   14.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1565    6.5732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8549    7.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5585    6.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431    7.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483    8.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0499    9.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0551   11.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3567   11.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6532   11.0463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3619   13.3007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3165    5.0765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7996    4.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089    4.0649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6635   14.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9783   13.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2835   14.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2938   15.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6000   16.2556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9990   16.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0144   17.7870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6738   15.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3804   16.2959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5772   13.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8815   14.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5666   11.7690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  1  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  3 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 13 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2 24  1  0  0  0  0 
 23 25  1  6  0  0  0 
 26 22  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 26 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H40O11/c1-2-3-6-9-15(27)12-13-17-16(18(28)14-19(17)29)10-7-4-5-8-11-20(30)36-26-23(33)21(31)22(32)24(37-26)25(34)35/h4,7,12-13,15-18,21-24,26-28,31-33H,2-3,5-6,8-11,14H2,1H3,(H,34,35)/b7-4-,13-12+/t15-,16+,17+,18-,21?,22?,23?,24?,26?/m0/s1

> <InChIKey>
KAYAGPRMWKELBX-ISKCJMSDSA-N

> <SMILES>
O=C1[C@H](/C=C/[C@@H](O)CCCCC)[C@@H](C/C=C\CCCC(=O)OC2OC(C(O)C(O)C2O)C(O)=O)[C@H](C1)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H40O11

> <Major_Isotope_Mass>
528.2570621

> <ALogP>
-3.8435000000000006

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01395

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Prostaglandin D2

> <Precursor_SMILES>
CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(O)=O)[C@@H](O)CC1=O

> <Precursor_InChI>
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1

> <Precursor_InChIKey>
BHMBVRSPMRCCGG-OUTUXVNYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
352.2249

$$$$
BTM01396
  CDK     09212211122D

 29 29  0  0  1  0  0  0  0  0999 V2000
    0.2840    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482    1.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603    0.2917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7091   -1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3411   -1.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900   -3.3084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4069   -4.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1780   -3.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291   -5.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971   -6.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8482   -7.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2162   -8.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1593    1.0417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5286    0.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7436    1.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1129    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2672   -0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6364   -1.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7907   -2.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1600   -3.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750   -2.6329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3142   -5.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513    2.5151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3461    2.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529    3.6318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3881    6.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3865    5.0575    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4607    6.2377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0635    4.3507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  1  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  3 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 13 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2 24  1  0  0  0  0 
 23 25  1  6  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  2  0  0  0  0 
 27 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H32O8S/c1-2-3-6-9-15(21)12-13-16-17(10-7-4-5-8-11-20(23)24)19(14-18(16)22)28-29(25,26)27/h4,7,12-13,15-17,19,21H,2-3,5-6,8-11,14H2,1H3,(H,23,24)(H,25,26,27)/b7-4-,13-12+/t15-,16+,17+,19-/m0/s1

> <InChIKey>
NNNVYSUWFZLREQ-YUOXZBOXSA-N

> <SMILES>
O=C1[C@H](/C=C/[C@@H](O)CCCCC)[C@@H](C/C=C\CCCC(=O)O)[C@H](C1)OS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H32O8S

> <Major_Isotope_Mass>
432.181788984

> <ALogP>
-2.0901000000000005

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01396

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Prostaglandin D2

> <Precursor_SMILES>
CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(O)=O)[C@@H](O)CC1=O

> <Precursor_InChI>
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1

> <Precursor_InChIKey>
BHMBVRSPMRCCGG-OUTUXVNYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
352.2249

$$$$
BTM01397
  CDK     09212211122D

 29 29  0  0  1  0  0  0  0  0999 V2000
    6.0307    2.6025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0448    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7469    0.0412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3789   -0.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1620    0.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7940   -0.3124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6429   -1.8047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772    0.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092   -0.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0077    0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3757    0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5925    1.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0459   -0.7088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2002   -2.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5695   -2.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7237   -4.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5087   -5.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6630   -6.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4480   -7.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6022   -9.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9715   -9.6611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3872   -9.9283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1679    0.2946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5427    1.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6358   -0.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238   -3.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749   -2.4201    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065   -0.9660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210   -2.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  1  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  3 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 13 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2 24  1  0  0  0  0 
 23 25  1  6  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  2  0  0  0  0 
 27  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H32O8S/c1-2-3-6-9-15(28-29(25,26)27)12-13-17-16(18(21)14-19(17)22)10-7-4-5-8-11-20(23)24/h4,7,12-13,15-18,21H,2-3,5-6,8-11,14H2,1H3,(H,23,24)(H,25,26,27)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1

> <InChIKey>
XVAWRBJMWFCWKI-OUTUXVNYSA-N

> <SMILES>
O=C1[C@H](/C=C/[C@@H](OS(O)(=O)=O)CCCCC)[C@@H](C/C=C\CCCC(=O)O)[C@H](C1)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H32O8S

> <Major_Isotope_Mass>
432.181788984

> <ALogP>
-2.0901000000000005

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01397

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Prostaglandin D2

> <Precursor_SMILES>
CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(O)=O)[C@@H](O)CC1=O

> <Precursor_InChI>
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1

> <Precursor_InChIKey>
BHMBVRSPMRCCGG-OUTUXVNYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
352.2249

$$$$
BTM01398
  CDK     09212211122D

 45 45  0  0  1  0  0  0  0  0999 V2000
    2.8738   -0.6363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5046   -0.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2175   -0.7668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0664   -2.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832   -3.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321   -4.6286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3490   -5.5057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359   -5.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3870   -6.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550   -7.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9062   -8.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2741   -9.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9048    0.2284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3691   -0.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3831    1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8474    0.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2976   -0.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7619   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2121   -2.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6764   -2.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6904   -1.7245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1266   -4.2607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3077    1.6101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1964    1.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0650    2.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6512   -2.5209    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8681   -3.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2361   -2.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4529   -3.6598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3018   -5.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338   -5.7674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5187   -6.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3675   -7.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5844   -8.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -7.7833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4333   -9.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6501  -10.7681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0653  -10.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3872   -1.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1703   -0.4133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7552   -0.6750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9720   -1.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3400   -0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5569   -1.8139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4912    0.5556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  3 13  1  0  0  0  0 
 13 14  1  1  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 13 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2 24  1  0  0  0  0 
 23 25  1  1  0  0  0 
  5 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  2  0  0  0  0 
 28 39  1  0  0  0  0 
 39 40  2  0  0  0  0 
 39 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 43 45  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C30H49N3O11S/c1-2-3-6-10-22(34)25(14-19-18(23(35)15-24(19)36)9-7-4-5-8-11-27(38)39)45-17-21(29(42)32-16-28(40)41)33-26(37)13-12-20(31)30(43)44/h4,7,18-23,25,34-35H,2-3,5-6,8-17,31H2,1H3,(H,32,42)(H,33,37)(H,38,39)(H,40,41)(H,43,44)/b7-4-/t18-,19-,20?,21?,22+,23+,25?/m1/s1

> <InChIKey>
MIMNJJDNYBQPRY-GWTHVLQYSA-N

> <SMILES>
O=C1[C@H](CC([C@@H](O)CCCCC)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)[C@@H](C/C=C\CCCC(=O)O)[C@H](C1)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C30H49N3O11S

> <Major_Isotope_Mass>
659.3087803880001

> <ALogP>
-4.970000000000002

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01398

> <Reaction>
GSH-conjugation of alpha,beta-unsaturated carbonyl

> <Reaction_ID>
BTMR0229

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Prostaglandin D2

> <Precursor_SMILES>
CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(O)=O)[C@@H](O)CC1=O

> <Precursor_InChI>
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1

> <Precursor_InChIKey>
BHMBVRSPMRCCGG-OUTUXVNYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
352.2249

$$$$
BTM01399
  CDK     09212211122D

 29 29  0  0  1  0  0  0  0  0999 V2000
    1.8686    3.6968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3329    4.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4449    3.0363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2938    1.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9258    0.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7746   -0.5637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9915   -1.4408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066   -1.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555   -2.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125   -3.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2636   -4.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6316   -5.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7439    3.7863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1132    3.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3282    4.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6975    3.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8518    1.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2210    1.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3753   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7446   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9596    0.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4360    5.2597    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9307    5.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4375    6.3764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7917   -4.9768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4224   -4.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2074   -5.2440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2681   -2.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8989   -2.2599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  1  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  3 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 13 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  2 23  1  0  0  0  0 
 22 24  1  6  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 20  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H35NO6/c1-2-3-6-9-16(24)12-13-18-17(19(25)14-20(18)26)10-7-4-5-8-11-21(27)23-15-22(28)29/h4,7,12-13,16-19,24-25H,2-3,5-6,8-11,14-15H2,1H3,(H,23,27)(H,28,29)/b7-4-,13-12+/t16-,17+,18+,19-/m0/s1

> <InChIKey>
SCUMIJXHVMRJFZ-JNRFBPFXSA-N

> <SMILES>
O=C1[C@H](/C=C/[C@@H](O)CCCCC)[C@@H](C/C=C\CCCC(=O)NCC(O)=O)[C@H](C1)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H35NO6

> <Major_Isotope_Mass>
409.24643784

> <ALogP>
-2.877900000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01399

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Prostaglandin D2

> <Precursor_SMILES>
CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(O)=O)[C@@H](O)CC1=O

> <Precursor_InChI>
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1

> <Precursor_InChIKey>
BHMBVRSPMRCCGG-OUTUXVNYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
352.2249

$$$$
BTM01400
  CDK     09212211122D

 37 38  0  0  1  0  0  0  0  0999 V2000
    0.6627    9.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2877    8.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5563    6.7761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5616    5.6629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2495    4.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1772    3.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4894    2.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252    1.2614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9160    1.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2282    0.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6549   -0.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9670   -1.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3937   -2.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9379    6.2725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7666    7.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395    5.5270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347    6.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8227    7.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3137    7.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9165    6.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4075    6.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0103    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5012    4.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3893    5.7880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1041    3.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1134   10.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8197   10.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5154   10.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8303    8.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5360    7.7997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5360    6.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8315    5.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427    4.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1443    6.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4510    5.5810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1258    7.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4175    8.5859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  4 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  2 15  1  0  0  0  0 
 14 16  1  1  0  0  0 
  3 17  1  1  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 16  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H40O11/c1-2-3-6-9-15(27)12-13-17-16(10-7-4-5-8-11-20(29)30)18(28)14-19(17)36-26-23(33)21(31)22(32)24(37-26)25(34)35/h4,7,16-17,19,21-24,26,31-33H,2-3,5-6,8-14H2,1H3,(H,29,30)(H,34,35)/b7-4-/t16-,17-,19-,21?,22?,23?,24?,26?/m1/s1

> <InChIKey>
BCCZAIOAFFUBOL-IKRFDAKFSA-N

> <SMILES>
O=C1[C@@H]([C@@H](CCC(=O)CCCCC)[C@@H](C1)OC2OC(C(O)=O)C(C(C2O)O)O)C/C=C\CCCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H40O11

> <Major_Isotope_Mass>
528.2570621

> <ALogP>
-3.293699999999998

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01400

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Prostaglandin EM

> <Precursor_SMILES>
CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O

> <Precursor_InChI>
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-17,19,23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,19-/m1/s1

> <Precursor_InChIKey>
CUJMXIQZWPZMNQ-XYYGWQPLSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
352.2249

$$$$
BTM01401
  CDK     09212211122D

 37 38  0  0  1  0  0  0  0  0999 V2000
    6.7924   13.2651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9161   12.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7715   10.7924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1416   10.1818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4505    8.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8761    8.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1850    6.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0682    5.7782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6106    6.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9195    4.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3451    4.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6540    2.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0797    2.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1530   11.2966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3877   12.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6450   11.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4751   10.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4802    8.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    7.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    8.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5857    7.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2841    8.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123    7.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    6.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3139    8.5110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104    7.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104    6.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9047    5.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2002    6.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4919    5.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2188    7.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5254    8.4570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9059    8.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9171    9.9925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8941    3.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1878    3.2194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5898    3.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  4 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  2 15  1  0  0  0  0 
 14 16  1  1  0  0  0 
  3 17  1  1  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 26 25  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 26 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H40O11/c1-2-3-6-9-15(27)12-13-17-16(18(28)14-19(17)29)10-7-4-5-8-11-20(30)36-26-23(33)21(31)22(32)24(37-26)25(34)35/h4,7,16-17,19,21-24,26,29,31-33H,2-3,5-6,8-14H2,1H3,(H,34,35)/b7-4-/t16-,17-,19-,21?,22?,23?,24?,26?/m1/s1

> <InChIKey>
HYENXJLOUWZKGH-IKRFDAKFSA-N

> <SMILES>
O=C1[C@@H]([C@@H](CCC(=O)CCCCC)[C@@H](C1)O)C/C=C\CCCC(=O)OC2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H40O11

> <Major_Isotope_Mass>
528.2570621

> <ALogP>
-3.4511999999999987

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01401

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Prostaglandin EM

> <Precursor_SMILES>
CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O

> <Precursor_InChI>
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-17,19,23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,19-/m1/s1

> <Precursor_InChIKey>
CUJMXIQZWPZMNQ-XYYGWQPLSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
352.2249

$$$$
BTM01402
  CDK     09212211122D

 29 29  0  0  1  0  0  0  0  0999 V2000
    4.8876   -3.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8735   -2.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1715   -1.0385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8724   -0.2885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7182    1.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489    1.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946    3.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096    4.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1747    3.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289    5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982    6.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525    7.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2217    8.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7504   -1.2919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3756   -2.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2826   -0.9829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5395   -0.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7563   -1.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1243   -0.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2755    0.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6434    1.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7946    2.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1626    3.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3794    2.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3137    5.0227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1868   -1.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189   -2.0996    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2781   -3.4915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5547   -2.8920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  4 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  2 15  1  0  0  0  0 
 14 16  1  1  0  0  0 
  3 17  1  1  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  2  0  0  0  0 
 27 16  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H32O8S/c1-2-3-6-9-15(21)12-13-17-16(10-7-4-5-8-11-20(23)24)18(22)14-19(17)28-29(25,26)27/h4,7,16-17,19H,2-3,5-6,8-14H2,1H3,(H,23,24)(H,25,26,27)/b7-4-/t16-,17-,19-/m1/s1

> <InChIKey>
IZZHATPUHBLLTQ-XYYGWQPLSA-N

> <SMILES>
O=C1[C@@H]([C@@H](CCC(=O)CCCCC)[C@@H](C1)OS(O)(=O)=O)C/C=C\CCCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H32O8S

> <Major_Isotope_Mass>
432.18178898400004

> <ALogP>
-1.6978000000000009

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01402

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Prostaglandin EM

> <Precursor_SMILES>
CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O

> <Precursor_InChI>
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-17,19,23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,19-/m1/s1

> <Precursor_InChIKey>
CUJMXIQZWPZMNQ-XYYGWQPLSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
352.2249

$$$$
BTM01403
  CDK     09212211122D

 29 29  0  0  1  0  0  0  0  0999 V2000
    6.4728   -6.3455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4587   -5.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567   -3.7842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4576   -3.0342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3034   -1.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -0.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798    0.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9949    1.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106    1.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563    2.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1130    3.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2673    4.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6365    5.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3356   -4.0376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9608   -5.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678   -3.7286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1247   -3.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3415   -4.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095   -3.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8607   -1.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2287   -1.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3798    0.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7478    0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9646   -0.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7860    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4180    4.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2012    5.2618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2669    2.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8989    2.2771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  4 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  2 15  1  0  0  0  0 
 14 16  1  1  0  0  0 
  3 17  1  1  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 23  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H35NO6/c1-2-3-6-9-16(24)12-13-18-17(19(25)14-20(18)26)10-7-4-5-8-11-21(27)23-15-22(28)29/h4,7,17-18,20,26H,2-3,5-6,8-15H2,1H3,(H,23,27)(H,28,29)/b7-4-/t17-,18-,20-/m1/s1

> <InChIKey>
YGCHBXIGPWYFPW-JLHKONTCSA-N

> <SMILES>
O=C1[C@@H]([C@@H](CCC(=O)CCCCC)[C@@H](C1)O)C/C=C\CCCC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H35NO6

> <Major_Isotope_Mass>
409.24643784

> <ALogP>
-2.4856000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01403

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Prostaglandin EM

> <Precursor_SMILES>
CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O

> <Precursor_InChI>
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-17,19,23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,19-/m1/s1

> <Precursor_InChIKey>
CUJMXIQZWPZMNQ-XYYGWQPLSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
352.2249

$$$$
BTM01404
  CDK     09212211122D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.9565    4.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616    3.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348    2.6935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633    2.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5597    3.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    2.7114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1578    3.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4594    2.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7558    3.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574    2.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3539    3.4838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6364    3.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6469    4.9572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9464    5.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2368    4.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5338    5.7165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2450    3.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    2.7115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268    2.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9277    1.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9462    7.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2451    7.9582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6470    7.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 12  3  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H24N2O8/c14-4-1-2-5-15-6-3-7(16)22-13-10(19)8(17)9(18)11(23-13)12(20)21/h8-11,13,15,17-19H,1-6,14H2,(H,20,21)

> <InChIKey>
IXAFRENTVRDIRE-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCNCCCCN

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H24N2O8

> <Major_Isotope_Mass>
336.153265728

> <ALogP>
-3.7187000000000014

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01404

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Putreanine

> <Precursor_SMILES>
NCCCCNCCC(O)=O

> <Precursor_InChI>
InChI=1S/C7H16N2O2/c8-4-1-2-5-9-6-3-7(10)11/h9H,1-6,8H2,(H,10,11)

> <Precursor_InChIKey>
BTSHXVLJDRJCMM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
160.1211

$$$$
BTM01405
  CDK     09212211122D

 15 14  0  0  0  0  0  0  0  0999 V2000
    5.1962   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H19N3O3/c10-4-1-2-5-11-6-3-8(13)12-7-9(14)15/h11H,1-7,10H2,(H,12,13)(H,14,15)

> <InChIKey>
NPMRBRLIGPZCRW-UHFFFAOYSA-N

> <SMILES>
O=C(CCNCCCCN)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H19N3O3

> <Major_Isotope_Mass>
217.14264146799997

> <ALogP>
-2.7531000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01405

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Putreanine

> <Precursor_SMILES>
NCCCCNCCC(O)=O

> <Precursor_InChI>
InChI=1S/C7H16N2O2/c8-4-1-2-5-9-6-3-7(10)11/h9H,1-6,8H2,(H,10,11)

> <Precursor_InChIKey>
BTSHXVLJDRJCMM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
160.1211

$$$$
BTM01406
  CDK     09212211122D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -1.2990    4.0112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027    3.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    4.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976    4.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917    5.5300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    6.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931    5.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087    6.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144    7.7665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1994    3.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  3  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  6 12  1  0  0  0  0 
 13  5  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H17NO9/c1-5-11(7(4-17)6(3-16)2-15-5)23-14-10(20)8(18)9(19)12(24-14)13(21)22/h2,4,8-10,12,14,16,18-20H,3H2,1H3,(H,21,22)

> <InChIKey>
ZVGFOCJNEQBDDH-UHFFFAOYSA-N

> <SMILES>
O=CC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(=NC=C1CO)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H17NO9

> <Major_Isotope_Mass>
343.09033112400004

> <ALogP>
-1.8253

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01406

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Pyridoxal

> <Precursor_SMILES>
CC1=C(O)C(C=O)=C(CO)C=N1

> <Precursor_InChI>
InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3

> <Precursor_InChIKey>
RADKZDMFGJYCBB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
167.0582

$$$$
BTM01407
  CDK     09212211122D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -3.8977    1.4994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -0.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5992   -2.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8983   -3.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3001   -3.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -2.2506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005    2.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999   -4.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984   -3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983   -2.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987   -4.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1977   -5.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988   -5.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -6.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987   -4.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -5.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1972   -2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4965   -2.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1968   -0.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  3  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  6 12  1  0  0  0  0 
  7 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  CHG  1   7   1
M  END
> <InChI>
InChI=1S/C14H17NO9/c1-5-8(18)7(4-17)6(3-16)2-15(5)13-11(21)9(19)10(20)12(24-13)14(22)23/h2,4,9-13,16,19-21H,3H2,1H3,(H-,17,18,22,23)/p+1

> <InChIKey>
OIEYIEUMGPCCNB-UHFFFAOYSA-O

> <SMILES>
O=CC1=C(O)C(=[N+](C=C1CO)C2OC(C(O)C(O)C2O)C(O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H18NO9

> <Major_Isotope_Mass>
344.098156156

> <ALogP>
-3.8106

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01407

> <Reaction>
N-Glucuronidation of 3-substituted pyridine

> <Reaction_ID>
BTMR0173

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Pyridoxal

> <Precursor_SMILES>
CC1=C(O)C(C=O)=C(CO)C=N1

> <Precursor_InChI>
InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3

> <Precursor_InChIKey>
RADKZDMFGJYCBB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
167.0582

$$$$
BTM01408
  CDK     09212211122D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.5590    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600    2.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600    1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0400    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3389    1.0502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0400   -1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600   -1.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5600   -1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5600    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589    1.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1581    0.3004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3389   -1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7562    0.3008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4570    1.0506    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4210    2.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4926    2.1995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  3  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  6 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H9NO6S/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H,12,13,14)

> <InChIKey>
OJQQRWWUNXTWER-UHFFFAOYSA-N

> <SMILES>
O=CC1=C(O)C(=NC=C1COS(O)(=O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H9NO6S

> <Major_Isotope_Mass>
247.01505800799998

> <ALogP>
-0.07190000000000019

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01408

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Pyridoxal

> <Precursor_SMILES>
CC1=C(O)C(C=O)=C(CO)C=N1

> <Precursor_InChI>
InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3

> <Precursor_InChIKey>
RADKZDMFGJYCBB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
167.0582

$$$$
BTM01409
  CDK     09212211122D

 28 29  0  0  0  0  0  0  0  0999 V2000
   -4.5535    4.3771    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5134    3.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2573    5.1320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9555    4.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593    5.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434    4.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9407    5.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423    4.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9353    6.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2315    7.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6326    7.3965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6647    6.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489    2.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6475    2.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8554    5.1222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5850    3.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475    2.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9380    2.1376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9375    0.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2279   -0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -1.6083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5361    0.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8326   -0.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5379    2.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8374    2.9099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6384   -0.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6381   -1.6131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606    0.6371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  5 12  1  0  0  0  0 
  6 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  1 15  1  0  0  0  0 
  1 16  1  0  0  0  0 
 17  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H18NO12P/c1-5-11(7(3-16)6(2-15-5)4-25-28(22,23)24)26-14-10(19)8(17)9(18)12(27-14)13(20)21/h2-3,8-10,12,14,17-19H,4H2,1H3,(H,20,21)(H2,22,23,24)

> <InChIKey>
XTZGTQGQSMOWCU-UHFFFAOYSA-N

> <SMILES>
P(=O)(OCC1=C(C(OC2OC(C(O)C(O)C2O)C(O)=O)=C(C)N=C1)C=O)(O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H18NO12P

> <Major_Isotope_Mass>
423.05666164599995

> <ALogP>
-1.4137

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01409

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Pyridoxal phosphate

> <Precursor_SMILES>
CC1=C(O)C(C=O)=C(COP(O)(O)=O)C=N1

> <Precursor_InChI>
InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)

> <Precursor_InChIKey>
NGVDGCNFYWLIFO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
247.0245

$$$$
BTM01410
  CDK     09212211122D

 28 29  0  0  0  0  0  0  0  0999 V2000
    0.6487    2.6256    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1355    4.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489    1.1256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500    0.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6497   -1.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9492   -1.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9497   -3.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2489   -4.1261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6507   -4.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505   -5.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6488   -3.3755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6493   -1.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2483   -1.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5473   -1.8755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9476    3.3758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    2.3649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479   -4.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2477   -3.3753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5479   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5481   -5.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8471   -6.3751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2482   -6.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485   -7.8753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481   -5.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6493   -6.3759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8467   -3.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1459   -4.1242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8462   -1.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  5 12  1  0  0  0  0 
  6 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  1 15  1  0  0  0  0 
  1 16  1  0  0  0  0 
 11 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  CHG  1  11   1
M  END
> <InChI>
InChI=1S/C14H18NO12P/c1-5-8(17)7(3-16)6(4-26-28(23,24)25)2-15(5)13-11(20)9(18)10(19)12(27-13)14(21)22/h2-3,9-13,18-20H,4H2,1H3,(H3-,16,17,21,22,23,24,25)/p+1

> <InChIKey>
MWQRAMZJRGSWOC-UHFFFAOYSA-O

> <SMILES>
P(=O)(OCC1=C(C(O)=C(C)[N+](=C1)C2OC(C(O)C(O)C2O)C(O)=O)C=O)(O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H19NO12P

> <Major_Isotope_Mass>
424.06448667800004

> <ALogP>
-3.399

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01410

> <Reaction>
N-Glucuronidation of 3-substituted pyridine

> <Reaction_ID>
BTMR0173

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Pyridoxal phosphate

> <Precursor_SMILES>
CC1=C(O)C(C=O)=C(COP(O)(O)=O)C=N1

> <Precursor_InChI>
InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)

> <Precursor_InChIKey>
NGVDGCNFYWLIFO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
247.0245

$$$$
BTM01411
  CDK     09212211122D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -3.9699   -0.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708    0.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3710   -0.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0708    0.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3700    2.7303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6703    1.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9690    2.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5273    0.4786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715   -1.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708   -2.5193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2688    0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2738    1.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5706    2.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8637    2.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1580    2.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8773    0.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1815   -0.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5619   -0.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5682   -1.7592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5650    4.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8612    5.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2631    4.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  3 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13  1  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H20N2O8/c1-5-11(7(2-15)6(4-17)3-16-5)23-14-10(20)8(18)9(19)12(24-14)13(21)22/h3,8-10,12,14,17-20H,2,4,15H2,1H3,(H,21,22)

> <InChIKey>
VDDAAHGKJRADTL-UHFFFAOYSA-N

> <SMILES>
O(C1=C(C(=CN=C1C)CO)CN)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H20N2O8

> <Major_Isotope_Mass>
344.12196559999995

> <ALogP>
-2.4787999999999997

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01411

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Pyridoxamine

> <Precursor_SMILES>
CC1=C(O)C(CN)=C(CO)C=N1

> <Precursor_InChI>
InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3

> <Precursor_InChIKey>
NHZMQXZHNVQTQA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
168.0898

$$$$
BTM01412
  CDK     09212211122D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -3.3759    0.7229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6257   -0.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3757   -1.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6257   -3.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1257   -3.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757   -1.8760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1257   -0.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754    0.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3759   -4.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6261   -5.7741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8757   -1.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6257   -0.5770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1243   -1.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750   -0.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3758   -0.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1260   -1.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6260   -1.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3754   -3.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1256   -4.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8746   -3.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1250   -4.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1254    0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6254    0.7241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3750    2.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  3 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  6 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  CHG  1   6   1
M  END
> <InChI>
InChI=1S/C14H20N2O8/c1-5-8(18)7(2-15)6(4-17)3-16(5)13-11(21)9(19)10(20)12(24-13)14(22)23/h3,9-13,17,19-21H,2,4,15H2,1H3,(H-,18,22,23)/p+1

> <InChIKey>
YDXWWOKGSMIWMT-UHFFFAOYSA-O

> <SMILES>
OC1=C(C(=C[N+](=C1C)C2OC(C(O)C(O)C2O)C(O)=O)CO)CN

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H21N2O8

> <Major_Isotope_Mass>
345.129790632

> <ALogP>
-4.464099999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01412

> <Reaction>
N-Glucuronidation of 3-substituted pyridine

> <Reaction_ID>
BTMR0173

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Pyridoxamine

> <Precursor_SMILES>
CC1=C(O)C(CN)=C(CO)C=N1

> <Precursor_InChI>
InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3

> <Precursor_InChIKey>
NHZMQXZHNVQTQA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
168.0898

$$$$
BTM01413
  CDK     09212211122D

 16 16  0  0  0  0  0  0  0  0999 V2000
    6.7562    0.2996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4572    1.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1572    0.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572    1.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572    2.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1572    3.2998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4572    2.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7562    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583    0.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2592    1.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1572   -1.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4563   -1.9502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3389    1.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0398    0.2992    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0038   -0.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754   -0.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  3 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H12N2O5S/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H,12,13,14)

> <InChIKey>
JKMLBDFWZSDXPD-UHFFFAOYSA-N

> <SMILES>
OC1=C(C(=CN=C1C)COS(O)(=O)=O)CN

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H12N2O5S

> <Major_Isotope_Mass>
248.046692484

> <ALogP>
-0.7254000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01413

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Pyridoxamine

> <Precursor_SMILES>
CC1=C(O)C(CN)=C(CO)C=N1

> <Precursor_InChI>
InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3

> <Precursor_InChIKey>
NHZMQXZHNVQTQA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
168.0898

$$$$
BTM01414
  CDK     09212211122D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -3.9699   -0.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708    0.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3710   -0.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0708    0.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3700    2.7303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6703    1.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9690    2.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5273    0.4786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715   -1.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708   -2.5193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2688    0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2738    1.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5706    2.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8637    2.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1580    2.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8773    0.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1815   -0.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5619   -0.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5682   -1.7592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5650    4.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8612    5.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2631    4.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  3 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13  1  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H19NO9/c1-5-11(7(4-17)6(3-16)2-15-5)23-14-10(20)8(18)9(19)12(24-14)13(21)22/h2,8-10,12,14,16-20H,3-4H2,1H3,(H,21,22)

> <InChIKey>
VVUBALMRGWJXNK-UHFFFAOYSA-N

> <SMILES>
O(C1=C(C(=CN=C1C)CO)CO)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H19NO9

> <Major_Isotope_Mass>
345.105981188

> <ALogP>
-2.1892

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01414

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Pyridoxine

> <Precursor_SMILES>
CC1=C(O)C(CO)=C(CO)C=N1

> <Precursor_InChI>
InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3

> <Precursor_InChIKey>
LXNHXLLTXMVWPM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
169.0738

$$$$
BTM01415
  CDK     09212211122D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -3.3759    0.7229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6257   -0.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3757   -1.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6257   -3.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1257   -3.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757   -1.8760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1257   -0.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754    0.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3759   -4.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6261   -5.7741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8757   -1.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6257   -0.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1243   -1.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750   -0.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3758   -0.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1260   -1.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6260   -1.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3754   -3.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1256   -4.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8746   -3.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1250   -4.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1254    0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6254    0.7241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3750    2.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  3 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  6 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  CHG  1   6   1
M  END
> <InChI>
InChI=1S/C14H19NO9/c1-5-8(18)7(4-17)6(3-16)2-15(5)13-11(21)9(19)10(20)12(24-13)14(22)23/h2,9-13,16-17,19-21H,3-4H2,1H3,(H-,18,22,23)/p+1

> <InChIKey>
VNTOUPXZKVVHIO-UHFFFAOYSA-O

> <SMILES>
OC1=C(C(=C[N+](=C1C)C2OC(C(O)C(O)C2O)C(O)=O)CO)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H20NO9

> <Major_Isotope_Mass>
346.11380622

> <ALogP>
-4.1745

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01415

> <Reaction>
N-Glucuronidation of 3-substituted pyridine

> <Reaction_ID>
BTMR0173

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Pyridoxine

> <Precursor_SMILES>
CC1=C(O)C(CO)=C(CO)C=N1

> <Precursor_InChI>
InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3

> <Precursor_InChIKey>
LXNHXLLTXMVWPM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
169.0738

$$$$
BTM01416
  CDK     09212211122D

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.1581    3.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8592    3.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5592    3.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2592    3.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2592    5.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5592    6.2093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8592    5.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1581    6.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0398    3.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3389    3.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5592    1.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582    0.9593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1572   -1.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582   -0.5407    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810   -0.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452   -1.9502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  3 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H11NO6S/c1-5-8(11)7(4-15-16(12,13)14)6(3-10)2-9-5/h2,10-11H,3-4H2,1H3,(H,12,13,14)

> <InChIKey>
BYIBXEFBGPNBNC-UHFFFAOYSA-N

> <SMILES>
OC1=C(C(=CN=C1C)CO)COS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H11NO6S

> <Major_Isotope_Mass>
249.03070807199998

> <ALogP>
-0.4358000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01416

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Pyridoxine

> <Precursor_SMILES>
CC1=C(O)C(CO)=C(CO)C=N1

> <Precursor_InChI>
InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3

> <Precursor_InChIKey>
LXNHXLLTXMVWPM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
169.0738

$$$$
BTM01417
  CDK     09212211122D

 16 16  0  0  0  0  0  0  0  0999 V2000
    6.7562    0.2996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4572    1.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1572    0.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572    1.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572    2.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1572    3.2998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4572    2.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7562    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583    0.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2592    1.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1572   -1.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4563   -1.9502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3389    1.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0398    0.2992    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0038   -0.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754   -0.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  3 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H11NO6S/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H,12,13,14)

> <InChIKey>
FAGNMADMTLEISY-UHFFFAOYSA-N

> <SMILES>
OC1=C(C(=CN=C1C)COS(O)(=O)=O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H11NO6S

> <Major_Isotope_Mass>
249.03070807199998

> <ALogP>
-0.4358000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01417

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Pyridoxine

> <Precursor_SMILES>
CC1=C(O)C(CO)=C(CO)C=N1

> <Precursor_InChI>
InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3

> <Precursor_InChIKey>
LXNHXLLTXMVWPM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
169.0738

$$$$
BTM01418
  CDK     09212211122D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -1.3144    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2897    0.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014   -1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6066   -0.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    0.2612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032    4.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021    4.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3071    6.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    1.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2002    2.5240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9008    0.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10  1  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H14O9/c13-4-2-1-3-5(14)9(4)20-12-8(17)6(15)7(16)10(21-12)11(18)19/h1-3,6-8,10,12-17H,(H,18,19)

> <InChIKey>
SOHXEAWMMVSJFL-UHFFFAOYSA-N

> <SMILES>
O(C1=C(O)C=CC=C1O)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H14O9

> <Major_Isotope_Mass>
302.063782028

> <ALogP>
-0.5196000000000004

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01418

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Pyrogallol

> <Precursor_SMILES>
OC1=CC=CC(O)=C1O

> <Precursor_InChI>
InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H

> <Precursor_InChIKey>
WQGWDDDVZFFDIG-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
126.0316

$$$$
BTM01419
  CDK     09212211122D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2916    2.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8901    2.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8845    4.0228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1919    1.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1968    0.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -0.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983    0.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -0.4880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    0.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103    1.7756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3098    2.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002    1.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8972    2.5350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6084    0.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099   -0.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2902   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2911   -1.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3096    4.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6085    4.7767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104    4.7763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H14O9/c13-4-2-1-3-5(6(4)14)20-12-9(17)7(15)8(16)10(21-12)11(18)19/h1-3,7-10,12-17H,(H,18,19)

> <InChIKey>
QCVMOWDDTCUWLI-UHFFFAOYSA-N

> <SMILES>
OC1=C(O)C=CC=C1OC2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H14O9

> <Major_Isotope_Mass>
302.063782028

> <ALogP>
-0.5196000000000004

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01419

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Pyrogallol

> <Precursor_SMILES>
OC1=CC=CC(O)=C1O

> <Precursor_InChI>
InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H

> <Precursor_InChIKey>
WQGWDDDVZFFDIG-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
126.0316

$$$$
BTM01420
  CDK     09212211122D

 24 25  0  0  0  0  0  0  0  0999 V2000
    5.2193   -4.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5182   -4.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8174   -4.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5180   -2.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8175   -1.8901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8180   -0.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5190    0.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2195   -0.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2190   -1.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9198   -2.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196   -4.1407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6209   -1.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3217   -2.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045   -1.8855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982   -2.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036   -4.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074   -4.8626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0064   -4.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168   -6.3855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   -4.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6122   -4.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5944   -1.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963   -2.6210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5888   -0.3759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H13NO10/c15-6-7(16)9(11(20)21)23-13(8(6)17)24-12(22)4-2-1-3-14-5(4)10(18)19/h1-3,6-9,13,15-17H,(H,18,19)(H,20,21)

> <InChIKey>
ULKRUONSKYYYJX-UHFFFAOYSA-N

> <SMILES>
O=C(O)C1=NC=CC=C1C(=O)OC2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H13NO10

> <Major_Isotope_Mass>
343.05394561599996

> <ALogP>
-1.4668999999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01420

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Quinolinic acid

> <Precursor_SMILES>
OC(=O)C1=C(N=CC=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)

> <Precursor_InChIKey>
GJAWHXHKYYXBSV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
167.0218

$$$$
BTM01421
  CDK     09212211122D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -0.0045    1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0097    3.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2867    4.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3167    5.5242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6187    6.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9153    5.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099    4.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6079    3.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6032    1.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3018    1.0232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8999    1.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5884    3.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988    1.7687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984    1.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887    1.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4857    1.0093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969    3.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4984    4.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8787    4.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    5.5318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970   -1.2324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -1.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
  3 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H13NO10/c15-6-7(16)9(11(20)21)23-13(8(6)17)24-12(22)5-4(10(18)19)2-1-3-14-5/h1-3,6-9,13,15-17H,(H,18,19)(H,20,21)

> <InChIKey>
VREGCLSWPAJIAJ-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C2=NC=CC=C2C(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H13NO10

> <Major_Isotope_Mass>
343.053945616

> <ALogP>
-1.4668999999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01421

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Quinolinic acid

> <Precursor_SMILES>
OC(=O)C1=C(N=CC=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)

> <Precursor_InChIKey>
GJAWHXHKYYXBSV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
167.0218

$$$$
BTM01422
  CDK     09212211122D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -0.9753   -4.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745   -3.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734   -4.3134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2747   -2.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9752   -1.3123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747    0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2738    0.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5733    0.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5738   -1.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8729   -2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8732   -3.5630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1718   -1.3128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3241   -3.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6235   -4.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9226   -3.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2217   -4.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -2.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2215   -1.3138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230   -1.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6235    0.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230   -5.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218   -6.5646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237   -6.5638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
  5 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  CHG  1   5   1
M  END
> <InChI>
InChI=1S/C13H13NO10/c15-6-7(16)9(13(22)23)24-10(8(6)17)14-3-1-2-4(11(18)19)5(14)12(20)21/h1-3,6-10,15-17H,(H2-,18,19,20,21,22,23)/p+1

> <InChIKey>
PCAITFADNOEFBO-UHFFFAOYSA-O

> <SMILES>
O=C(O)C1=[N+](C=CC=C1C(=O)O)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H14NO10

> <Major_Isotope_Mass>
344.061770648

> <ALogP>
-3.4522000000000004

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01422

> <Reaction>
N-Glucuronidation of 3-substituted pyridine

> <Reaction_ID>
BTMR0173

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Quinolinic acid

> <Precursor_SMILES>
OC(=O)C1=C(N=CC=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)

> <Precursor_InChIKey>
GJAWHXHKYYXBSV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
167.0218

$$$$
BTM01423
  CDK     09212211122D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.3240    1.3138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9749    0.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2741    1.3134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747   -0.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2742   -1.6872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2747   -3.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9756   -3.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3239   -3.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244   -1.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6235   -0.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238    0.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8197   -0.9374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205   -1.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5203   -3.1872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2216   -0.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -1.6868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H8N2O5/c12-6(13)4-11-8(14)5-2-1-3-10-7(5)9(15)16/h1-3H,4H2,(H,11,14)(H,12,13)(H,15,16)

> <InChIKey>
XRLFCIWHRKDEQY-UHFFFAOYSA-N

> <SMILES>
O=C(O)C1=NC=CC=C1C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H8N2O5

> <Major_Isotope_Mass>
224.04332135599998

> <ALogP>
-0.5013000000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01423

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Quinolinic acid

> <Precursor_SMILES>
OC(=O)C1=C(N=CC=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)

> <Precursor_InChIKey>
GJAWHXHKYYXBSV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
167.0218

$$$$
BTM01424
  CDK     09212211122D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.9725    3.5638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9727    2.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2719    1.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2724   -0.1868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719   -0.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -0.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8705    1.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709    2.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712    3.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723    4.3142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8703    4.3138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2234    2.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9242    1.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9240   -0.1868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6253    2.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262    1.3136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H8N2O5/c12-6(13)4-11-8(14)7-5(9(15)16)2-1-3-10-7/h1-3H,4H2,(H,11,14)(H,12,13)(H,15,16)

> <InChIKey>
JKSSOWBIWIGLGZ-UHFFFAOYSA-N

> <SMILES>
O=C(C1=NC=CC=C1C(=O)O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H8N2O5

> <Major_Isotope_Mass>
224.043321356

> <ALogP>
-0.5013000000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01424

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Quinolinic acid

> <Precursor_SMILES>
OC(=O)C1=C(N=CC=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)

> <Precursor_InChIKey>
GJAWHXHKYYXBSV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
167.0218

$$$$
BTM01425
  CDK     09212211122D

 30 33  0  0  0  0  0  0  0  0999 V2000
   -3.6087    3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9081    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9078   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2070   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5064   -0.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5066    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2075    1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3508   -1.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1019   -2.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3521   -3.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1021   -5.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512   -3.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1015   -5.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1002   -2.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002   -2.5987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019   -2.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3523   -3.8970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3515   -1.2989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  5 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  3 12  1  0  0  0  0 
  2 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 13 18  1  0  0  0  0 
  8 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H19N3O7/c24-13(9-4-2-1-3-5-9)10-6-7-11-12(8-10)22-20(21-11)23-18-16(27)14(25)15(26)17(30-18)19(28)29/h1-8,14-18,25-27H,(H,28,29)(H2,21,22,23)

> <InChIKey>
QFMYXBIAAPMIFH-UHFFFAOYSA-N

> <SMILES>
O=C(C1=CC=2NC(NC3OC(C(O)C(O)C3O)C(O)=O)=NC2C=C1)C4=CC=CC=C4

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H19N3O7

> <Major_Isotope_Mass>
413.122299948

> <ALogP>
1.046899999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01425

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
R-18986

> <Precursor_SMILES>
NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C14H11N3O/c15-14-16-11-7-6-10(8-12(11)17-14)13(18)9-4-2-1-3-5-9/h1-8H,(H3,15,16,17)

> <Precursor_InChIKey>
GPMHHSJZGVOEFS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
237.0902

$$$$
BTM01426
  CDK     09212211122D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -4.5600   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5600    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4300   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8953   -2.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3629   -2.9461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930   -3.7520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3582   -5.1780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559   -6.2939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8212   -7.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2888   -8.0300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1117   -5.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140   -7.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5816   -6.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0467   -5.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5143   -5.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5168   -6.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0518   -7.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5842   -7.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5747   -3.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4300   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4300    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2529  -12.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182  -11.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858  -11.0678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2841  -10.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1811   -8.8359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10  9  1  1  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 10 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 15 20  1  0  0  0  0 
  8 21  1  6  0  0  0 
 22  5  1  6  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 26 25  1  6  0  0  0 
 22 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  4 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C23H31N3O6/c1-14(22(30)26-18-9-5-8-16(18)12-19(26)23(31)32)25-17(21(29)24-13-20(27)28)11-10-15-6-3-2-4-7-15/h2-4,6-7,14,16-19,25H,5,8-13H2,1H3,(H,24,29)(H,27,28)(H,31,32)/t14-,16-,17-,18-,19-/m0/s1

> <InChIKey>
HYDRYQAHNRIVRW-GBBGEASQSA-N

> <SMILES>
O=C(O)[C@H]1N(C(=O)[C@@H](N[C@H](C(=O)NCC(O)=O)CCC2=CC=CC=C2)C)[C@H]3CCC[C@H]3C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C23H31N3O6

> <Major_Isotope_Mass>
445.22128571200005

> <ALogP>
-1.7640999999999993

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01426

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Ramiprilat

> <Precursor_SMILES>
[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C21H28N2O5/c1-13(22-16(20(25)26)11-10-14-6-3-2-4-7-14)19(24)23-17-9-5-8-15(17)12-18(23)21(27)28/h2-4,6-7,13,15-18,22H,5,8-12H2,1H3,(H,25,26)(H,27,28)/t13-,15-,16-,17-,18-/m0/s1

> <Precursor_InChIKey>
KEDYTOTWMPBSLG-HILJTLORSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
388.1998

$$$$
BTM01427
  CDK     09212211122D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -4.5600   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4300   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8953   -2.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3629   -2.9461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930   -3.7520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3582   -5.1780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559   -6.2939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1117   -5.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5770   -4.5578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140   -7.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212   -7.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1811   -8.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2841  -10.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191  -11.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2538  -12.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147  -13.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2179  -11.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527  -10.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5747   -3.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4300   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4300    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3100    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8100    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0600    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0600    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5600    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  6  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9  8  1  6  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
  9 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 15 20  1  0  0  0  0 
  7 21  1  6  0  0  0 
 22  4  1  6  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 26 25  1  6  0  0  0 
 22 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  3 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C23H31N3O6/c1-14(25-17(23(31)32)11-10-15-6-3-2-4-7-15)22(30)26-18-9-5-8-16(18)12-19(26)21(29)24-13-20(27)28/h2-4,6-7,14,16-19,25H,5,8-13H2,1H3,(H,24,29)(H,27,28)(H,31,32)/t14-,16-,17-,18-,19-/m0/s1

> <InChIKey>
UGERMAYUIDQRBN-GBBGEASQSA-N

> <SMILES>
O=C([C@H]1N(C(=O)[C@@H](N[C@H](C(=O)O)CCC2=CC=CC=C2)C)[C@H]3CCC[C@H]3C1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C23H31N3O6

> <Major_Isotope_Mass>
445.221285712

> <ALogP>
-1.7640999999999993

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01427

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Ramiprilat

> <Precursor_SMILES>
[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C21H28N2O5/c1-13(22-16(20(25)26)11-10-14-6-3-2-4-7-14)19(24)23-17-9-5-8-15(17)12-18(23)21(27)28/h2-4,6-7,13,15-18,22H,5,8-12H2,1H3,(H,25,26)(H,27,28)/t13-,15-,16-,17-,18-/m0/s1

> <Precursor_InChIKey>
KEDYTOTWMPBSLG-HILJTLORSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
388.1998

$$$$
BTM01428
  CDK     09212211122D

 34 35  0  0  0  0  0  0  0  0999 V2000
    0.6264    7.3851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6316    5.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6648    5.1306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9332    5.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2297    5.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5313    5.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8277    5.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1294    5.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4258    5.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7274    5.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0239    5.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3255    5.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6220    5.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9240    5.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9295    3.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6329    2.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3309    3.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8528    3.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224    2.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6174    7.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4206    7.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245    7.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9664    5.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769    7.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2764    8.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5668    7.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8638    8.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5750    5.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8765    5.1486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2568    5.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2577    3.6312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2762    9.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5751   10.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9770   10.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 12 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
  9 21  1  0  0  0  0 
  5 22  1  0  0  0  0 
 23  3  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H36O8/c1-15(11-12-18-17(3)10-7-13-26(18,4)5)8-6-9-16(2)14-19(27)33-25-22(30)20(28)21(29)23(34-25)24(31)32/h6,8-9,11-12,14,20-23,25,28-30H,7,10,13H2,1-5H3,(H,31,32)/b9-6+,12-11+,15-8+,16-14+

> <InChIKey>
MTGFYEHKPMOVNE-YCNIQYBTSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\C)\C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H36O8

> <Major_Isotope_Mass>
476.241018112

> <ALogP>
2.0849000000000033

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01428

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Retinoic acid

> <Precursor_SMILES>
C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(O)=O

> <Precursor_InChI>
InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+

> <Precursor_InChIKey>
SHGAZHPCJJPHSC-YCNIQYBTSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
300.2089

$$$$
BTM01429
  CDK     09212211122D

 26 26  0  0  0  0  0  0  0  0999 V2000
   12.4710    2.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4712    0.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1723    0.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8731    0.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5742    0.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2751    0.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9762    0.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6770    0.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3781    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789    0.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7800    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7800   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5200   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5200    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441    2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4841    2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789   -2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6768    2.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8729    2.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6674    0.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3685    0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3687   -1.3075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0693    0.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7704    0.1921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 11 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
  8 20  1  0  0  0  0 
  4 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H31NO3/c1-16(11-12-19-18(3)10-7-13-22(19,4)5)8-6-9-17(2)14-20(24)23-15-21(25)26/h6,8-9,11-12,14H,7,10,13,15H2,1-5H3,(H,23,24)(H,25,26)/b9-6+,12-11+,16-8+,17-14+

> <InChIKey>
ZETCVMXUHPTVOW-VTLMDCEISA-N

> <SMILES>
O=C(/C=C(/C=C/C=C(/C=C/C1=C(CCCC1(C)C)C)\C)\C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H31NO3

> <Major_Isotope_Mass>
357.230393852

> <ALogP>
3.050499999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01429

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Retinoic acid

> <Precursor_SMILES>
C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(O)=O

> <Precursor_InChI>
InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+

> <Precursor_InChIKey>
SHGAZHPCJJPHSC-YCNIQYBTSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
300.2089

$$$$
BTM01430
  CDK     09212211122D

 26 26  0  0  1  0  0  0  0  0999 V2000
   -2.4318   -1.2300    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9497    0.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1353   -0.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405    1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559    1.7789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4576    1.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1508    3.2789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1509    4.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472    4.0334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4420    5.5334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488    3.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    1.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4266   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -1.4956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9565    6.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6574    5.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6571    4.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0585    5.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7385    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7385    7.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399    8.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0585    8.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0634   10.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    7.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6595    8.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  1 13  1  0  0  0  0 
  1 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H19O14P/c12-1-4(5(14)3(13)2-23-26(20,21)22)24-11-8(17)6(15)7(16)9(25-11)10(18)19/h1,3-9,11,13-17H,2H2,(H,18,19)(H2,20,21,22)/t3-,4+,5-,6?,7?,8?,9?,11?/m1/s1

> <InChIKey>
ZFWLRYKVTFLJPP-CZIJMCDJSA-N

> <SMILES>
P(=O)(OC[C@@H](O)[C@@H](O)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)C=O)(O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H19O14P

> <Major_Isotope_Mass>
406.05124191799996

> <ALogP>
-3.8603999999999985

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01430

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Ribose 5-phosphate

> <Precursor_SMILES>
O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4+,5-/m0/s1

> <Precursor_InChIKey>
PPQRONHOSHZGFQ-LMVFSUKVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
230.0191

$$$$
BTM01431
  CDK     09212211122D

 26 26  0  0  1  0  0  0  0  0999 V2000
   -4.6056    4.3297    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5658    3.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3092    5.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076    4.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111    5.0931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7163    6.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5905    4.3476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8869    5.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5957    2.8476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8973    2.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    2.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6956    0.5932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9073    5.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6375    3.1840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7972   -0.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4983    0.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991   -0.1622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4985    2.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1990    2.8384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885    4.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4789    5.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4798    6.6016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7971    4.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0986    5.0841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7889    2.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0859    2.0791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  1 13  1  0  0  0  0 
  1 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20  8  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H19O14P/c12-1-3(13)8(4(14)2-23-26(20,21)22)24-11-7(17)5(15)6(16)9(25-11)10(18)19/h1,3-9,11,13-17H,2H2,(H,18,19)(H2,20,21,22)/t3-,4+,5?,6?,7?,8-,9?,11?/m0/s1

> <InChIKey>
VBZMZLXYXFRPAJ-CEUGLIALSA-N

> <SMILES>
P(=O)(OC[C@@H](O)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@@H](O)C=O)(O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H19O14P

> <Major_Isotope_Mass>
406.05124191799996

> <ALogP>
-3.8603999999999985

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01431

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Ribose 5-phosphate

> <Precursor_SMILES>
O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4+,5-/m0/s1

> <Precursor_InChIKey>
PPQRONHOSHZGFQ-LMVFSUKVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
230.0191

$$$$
BTM01432
  CDK     09212211122D

 26 26  0  0  1  0  0  0  0  0999 V2000
   -0.5633   -0.4469    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157    0.5133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1822    0.8547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6822    0.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    2.1615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6733    3.4579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9277    2.1667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6732    3.4683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6822    0.8702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9367   -0.4314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1822    0.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9367   -0.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1912   -1.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7090   -1.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3274    0.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8274    0.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0683   -0.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0866    2.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5858    2.1380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1733    3.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806    4.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1596    6.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1037    4.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    6.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8405    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3404    3.3979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  1 13  1  0  0  0  0 
  1 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20  6  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H19O14P/c12-1-3(13)5(14)4(2-23-26(20,21)22)24-11-8(17)6(15)7(16)9(25-11)10(18)19/h1,3-9,11,13-17H,2H2,(H,18,19)(H2,20,21,22)/t3-,4+,5-,6?,7?,8?,9?,11?/m0/s1

> <InChIKey>
WECNNGKIYTXLSF-CATVEFIISA-N

> <SMILES>
P(=O)(OC[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@@H](O)[C@@H](O)C=O)(O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H19O14P

> <Major_Isotope_Mass>
406.05124191799996

> <ALogP>
-3.8603999999999985

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01432

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Ribose 5-phosphate

> <Precursor_SMILES>
O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4+,5-/m0/s1

> <Precursor_InChIKey>
PPQRONHOSHZGFQ-LMVFSUKVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
230.0191

$$$$
BTM01433
  CDK     09212211122D

 18 17  0  0  1  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3565    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4281    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  1 13  1  0  0  0  0 
  1 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  2  0  0  0  0 
 16 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H11O11PS/c6-1-4(16-18(12,13)14)5(8)3(7)2-15-17(9,10)11/h1,3-5,7-8H,2H2,(H2,9,10,11)(H,12,13,14)/t3-,4+,5-/m1/s1

> <InChIKey>
GIIINSBWNWXXHV-MROZADKFSA-N

> <SMILES>
P(=O)(OC[C@@H](O)[C@@H](O)[C@@H](OS(O)(=O)=O)C=O)(O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H11O11PS

> <Major_Isotope_Mass>
309.975968802

> <ALogP>
-2.2645

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01433

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Ribose 5-phosphate

> <Precursor_SMILES>
O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4+,5-/m0/s1

> <Precursor_InChIKey>
PPQRONHOSHZGFQ-LMVFSUKVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
230.0191

$$$$
BTM01434
  CDK     09212211122D

 18 17  0  0  1  0  0  0  0  0999 V2000
    9.0933   -2.2500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.1009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.1009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209    0.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -1.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  1 13  1  0  0  0  0 
  1 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  2  0  0  0  0 
 16  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H11O11PS/c6-1-3(7)5(16-18(12,13)14)4(8)2-15-17(9,10)11/h1,3-5,7-8H,2H2,(H2,9,10,11)(H,12,13,14)/t3-,4+,5-/m0/s1

> <InChIKey>
CCDSURHACSLZOW-LMVFSUKVSA-N

> <SMILES>
P(=O)(OC[C@@H](O)[C@@H](OS(O)(=O)=O)[C@@H](O)C=O)(O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H11O11PS

> <Major_Isotope_Mass>
309.975968802

> <ALogP>
-2.2645

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01434

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Ribose 5-phosphate

> <Precursor_SMILES>
O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4+,5-/m0/s1

> <Precursor_InChIKey>
PPQRONHOSHZGFQ-LMVFSUKVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
230.0191

$$$$
BTM01435
  CDK     09212211122D

 18 17  0  0  1  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    2.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    2.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3841    0.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  1 13  1  0  0  0  0 
  1 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  2  0  0  0  0 
 16  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H11O11PS/c6-1-3(7)5(8)4(16-18(12,13)14)2-15-17(9,10)11/h1,3-5,7-8H,2H2,(H2,9,10,11)(H,12,13,14)/t3-,4+,5-/m0/s1

> <InChIKey>
SRBNSZZSQMVDLK-LMVFSUKVSA-N

> <SMILES>
P(=O)(OC[C@@H](OS(O)(=O)=O)[C@@H](O)[C@@H](O)C=O)(O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H11O11PS

> <Major_Isotope_Mass>
309.975968802

> <ALogP>
-2.2645

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01435

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Ribose 5-phosphate

> <Precursor_SMILES>
O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4+,5-/m0/s1

> <Precursor_InChIKey>
PPQRONHOSHZGFQ-LMVFSUKVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
230.0191

$$$$
BTM01436
  CDK     09212211122D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2996    4.0200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    3.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962    4.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7979    3.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8026    1.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5056    1.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2040    1.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    5.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1896    6.2840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1851    7.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8836    8.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5866    7.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5910    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 11 16  1  0  0  0  0 
 17  3  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H25NO8/c21-13-14(22)16(17(24)25)27-19(15(13)23)28-18(26)12(10-6-2-1-3-7-10)11-8-4-5-9-20-11/h1-3,6-7,11-16,19-23H,4-5,8-9H2,(H,24,25)

> <InChIKey>
ZAQCESKUYXMLTB-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C(C2=CC=CC=C2)C3NCCCC3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H25NO8

> <Major_Isotope_Mass>
395.15801676

> <ALogP>
-1.8357

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01436

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Ritalinic acid

> <Precursor_SMILES>
OC(=O)C(C1CCCCN1)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)

> <Precursor_InChIKey>
INGSNVSERUZOAK-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
219.1259

$$$$
BTM01437
  CDK     09212211122D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.5259    5.0398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5262    3.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8253    2.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8256    1.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1257    0.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1259   -0.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8260   -1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259   -0.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5257    0.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1242    3.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4242    2.7902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7242    3.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7242    5.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4242    5.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1242    5.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700    3.5390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708    2.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3706    1.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281    3.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272    2.7896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4  9  1  0  0  0  0 
  3 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 10 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H20N2O3/c18-13(19)10-17-15(20)14(11-6-2-1-3-7-11)12-8-4-5-9-16-12/h1-3,6-7,12,14,16H,4-5,8-10H2,(H,17,20)(H,18,19)

> <InChIKey>
NUQGITMOFLMDBS-UHFFFAOYSA-N

> <SMILES>
O=C(C(C1=CC=CC=C1)C2NCCCC2)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H20N2O3

> <Major_Isotope_Mass>
276.14739249999997

> <ALogP>
-0.8701000000000008

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01437

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Ritalinic acid

> <Precursor_SMILES>
OC(=O)C(C1CCCCN1)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)

> <Precursor_InChIKey>
INGSNVSERUZOAK-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
219.1259

$$$$
BTM01438
  CDK     09212211122D

 38 40  0  0  1  0  0  0  0  0999 V2000
    4.5193    8.9004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5245    7.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261    6.6549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1226    7.4094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1174    8.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8158    9.6549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4138    9.6639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4242    6.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206    7.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7150    8.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0114    9.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0065   11.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3135    8.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6099    9.6818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3192    7.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0227    6.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2281    6.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    7.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6300    6.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6357    5.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6608    4.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6558    2.8817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629    5.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2593    4.3736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9685    6.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6721    7.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5609    5.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5714    6.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8709    7.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1613    6.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4583    7.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1695    5.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4710    4.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8513    4.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8522    2.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8707    8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1696    9.6383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5715    9.6378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  9 16  1  0  0  0  0 
  2 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 19 26  1  0  0  0  0 
 27 24  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H24O14/c25-12-4-1-11(8-13(12)26)9-16(22(32)33)36-17(28)6-3-10-2-5-15(14(27)7-10)37-24-20(31)18(29)19(30)21(38-24)23(34)35/h1-8,16,18-21,24-27,29-31H,9H2,(H,32,33)(H,34,35)/b6-3+/t16-,18?,19?,20?,21?,24?/m1/s1

> <InChIKey>
HPDJIRRRFHPVHR-FUQSTUJGSA-N

> <SMILES>
O=C(O[C@@H](C(=O)O)CC1=CC(O)=C(O)C=C1)/C=C/C2=CC(O)=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H24O14

> <Major_Isotope_Mass>
536.116605448

> <ALogP>
0.9217000000000001

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01438

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Rosmarinic acid

> <Precursor_SMILES>
OC(=O)[C@@H](CC1=CC=C(O)C(O)=C1)OC(=O)\C=C\C1=CC(O)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1

> <Precursor_InChIKey>
DOUMFZQKYFQNTF-WUTVXBCWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
360.0845

$$$$
BTM01439
  CDK     09212211122D

 38 40  0  0  1  0  0  0  0  0999 V2000
    6.8062    4.5925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8008    6.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0972    6.8471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3989    6.1018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4043    4.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1080    3.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7060    3.8565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6952    6.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9969    6.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2937    6.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5955    6.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8919    6.8759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6004    4.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9022    3.8753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3036    3.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0019    4.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4991    6.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2028    6.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9010    6.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042    6.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3025    6.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939    6.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2976    8.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0042    9.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944    9.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8961    8.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956    6.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3060    8.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6056    9.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8959    8.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1929    9.0867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9041    6.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2056    6.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5859    6.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5868    4.5642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6053   10.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9042   11.3284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3062   11.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  9 16  1  0  0  0  0 
  2 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 19 26  1  0  0  0  0 
 27 22  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H24O14/c25-12-4-2-11(7-14(12)27)9-16(22(32)33)36-17(28)6-3-10-1-5-13(26)15(8-10)37-24-20(31)18(29)19(30)21(38-24)23(34)35/h1-8,16,18-21,24-27,29-31H,9H2,(H,32,33)(H,34,35)/b6-3+/t16-,18?,19?,20?,21?,24?/m1/s1

> <InChIKey>
FYIJRGOUQNZYMT-FUQSTUJGSA-N

> <SMILES>
O=C(O[C@@H](C(=O)O)CC1=CC(O)=C(O)C=C1)/C=C/C2=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=C(O)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H24O14

> <Major_Isotope_Mass>
536.116605448

> <ALogP>
0.9217000000000001

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01439

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Rosmarinic acid

> <Precursor_SMILES>
OC(=O)[C@@H](CC1=CC=C(O)C(O)=C1)OC(=O)\C=C\C1=CC(O)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1

> <Precursor_InChIKey>
DOUMFZQKYFQNTF-WUTVXBCWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
360.0845

$$$$
BTM01440
  CDK     09212211122D

 38 40  0  0  1  0  0  0  0  0999 V2000
    5.8313    5.1549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261    6.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5245    7.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2281    6.6460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2332    5.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9368    4.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5349    4.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    7.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6300    6.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6357    5.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6608    4.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6558    2.8817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629    5.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2593    4.3736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9685    6.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6721    7.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1226    7.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4242    6.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206    7.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7150    8.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0114    9.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0065   11.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3135    8.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6099    9.6818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3192    7.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0227    6.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5609    5.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5714    6.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8709    7.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1613    6.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4583    7.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1695    5.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4710    4.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8513    4.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8522    2.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8707    8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1696    9.6383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5715    9.6378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  9 16  1  0  0  0  0 
  2 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 19 26  1  0  0  0  0 
 27 14  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H24O14/c25-12-4-1-10(7-13(12)26)3-6-17(28)36-16(22(32)33)9-11-2-5-15(14(27)8-11)37-24-20(31)18(29)19(30)21(38-24)23(34)35/h1-8,16,18-21,24-27,29-31H,9H2,(H,32,33)(H,34,35)/b6-3+/t16-,18?,19?,20?,21?,24?/m1/s1

> <InChIKey>
MDPBOLJGKVBHNB-FUQSTUJGSA-N

> <SMILES>
O=C(O[C@@H](C(=O)O)CC1=CC(O)=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1)/C=C/C3=CC(O)=C(O)C=C3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H24O14

> <Major_Isotope_Mass>
536.116605448

> <ALogP>
0.9217000000000001

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01440

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Rosmarinic acid

> <Precursor_SMILES>
OC(=O)[C@@H](CC1=CC=C(O)C(O)=C1)OC(=O)\C=C\C1=CC(O)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1

> <Precursor_InChIKey>
DOUMFZQKYFQNTF-WUTVXBCWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
360.0845

$$$$
BTM01441
  CDK     09212211122D

 38 40  0  0  1  0  0  0  0  0999 V2000
    8.0917    8.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0972    6.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8008    6.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4991    6.8378    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4937    8.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1919    9.0830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7900    9.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2028    6.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9010    6.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042    6.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3025    6.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939    6.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2976    8.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0042    9.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944    9.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8961    8.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3989    6.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6952    6.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9969    6.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2937    6.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5955    6.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8919    6.8759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6004    4.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9022    3.8753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3036    3.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0019    4.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956    6.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3060    8.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6056    9.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8959    8.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1929    9.0867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9041    6.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2056    6.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5859    6.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5868    4.5642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6053   10.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9042   11.3284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3062   11.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  9 16  1  0  0  0  0 
  2 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 19 26  1  0  0  0  0 
 27 12  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H24O14/c25-12-4-1-10(7-14(12)27)3-6-17(28)36-16(22(32)33)9-11-2-5-13(26)15(8-11)37-24-20(31)18(29)19(30)21(38-24)23(34)35/h1-8,16,18-21,24-27,29-31H,9H2,(H,32,33)(H,34,35)/b6-3+/t16-,18?,19?,20?,21?,24?/m1/s1

> <InChIKey>
CYQSQUFANHHPDG-FUQSTUJGSA-N

> <SMILES>
O=C(O[C@@H](C(=O)O)CC1=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=C(O)C=C1)/C=C/C3=CC(O)=C(O)C=C3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H24O14

> <Major_Isotope_Mass>
536.116605448

> <ALogP>
0.9217000000000001

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01441

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Rosmarinic acid

> <Precursor_SMILES>
OC(=O)[C@@H](CC1=CC=C(O)C(O)=C1)OC(=O)\C=C\C1=CC(O)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1

> <Precursor_InChIKey>
DOUMFZQKYFQNTF-WUTVXBCWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
360.0845

$$$$
BTM01442
  CDK     09212211122D

 38 40  0  0  1  0  0  0  0  0999 V2000
    4.5353    4.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2337    5.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2285    6.6444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    7.3989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8265    6.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8317    5.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1230    7.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5197    8.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    9.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9212    8.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6196    9.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770    8.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149   11.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867   11.8809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9118   11.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2134   11.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9372    4.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9424    2.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6460    2.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561    2.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9526    2.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2543    2.8726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9469    0.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2434   -0.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448   -0.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6516    0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4246    6.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4351    5.1442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7346    4.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0250    5.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3220    4.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0332    6.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3347    7.3898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7150    7.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7159    8.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7344    2.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0333    2.1431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4352    2.1435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  9 16  1  0  0  0  0 
  2 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 19 26  1  0  0  0  0 
 27  7  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H24O14/c25-12-4-1-10(7-14(12)27)3-6-17(29)36-16(9-11-2-5-13(26)15(28)8-11)23(35)38-24-20(32)18(30)19(31)21(37-24)22(33)34/h1-8,16,18-21,24-28,30-32H,9H2,(H,33,34)/b6-3+/t16-,18?,19?,20?,21?,24?/m1/s1

> <InChIKey>
SEEPUXWKUKSFNS-FUQSTUJGSA-N

> <SMILES>
O=C(O[C@@H](C(=O)OC1OC(C(O)C(O)C1O)C(O)=O)CC2=CC(O)=C(O)C=C2)/C=C/C3=CC(O)=C(O)C=C3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H24O14

> <Major_Isotope_Mass>
536.116605448

> <ALogP>
0.9217000000000001

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01442

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Rosmarinic acid

> <Precursor_SMILES>
OC(=O)[C@@H](CC1=CC=C(O)C(O)=C1)OC(=O)\C=C\C1=CC(O)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1

> <Precursor_InChIKey>
DOUMFZQKYFQNTF-WUTVXBCWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
360.0845

$$$$
BTM01439
  CDK     09212211122D

 38 40  0  0  1  0  0  0  0  0999 V2000
    6.8062    4.5925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8008    6.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0972    6.8471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3989    6.1018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4043    4.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1080    3.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7060    3.8565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6952    6.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9969    6.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2937    6.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5955    6.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8919    6.8759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6004    4.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9022    3.8753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3036    3.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0019    4.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4991    6.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2028    6.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9010    6.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042    6.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3025    6.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939    6.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2976    8.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0042    9.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944    9.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8961    8.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956    6.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3060    8.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6056    9.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8959    8.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1929    9.0867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9041    6.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2056    6.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5859    6.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5868    4.5642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6053   10.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9042   11.3284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3062   11.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  9 16  1  0  0  0  0 
  2 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 19 26  1  0  0  0  0 
 27 22  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H24O14/c25-12-4-2-11(7-14(12)27)9-16(22(32)33)36-17(28)6-3-10-1-5-13(26)15(8-10)37-24-20(31)18(29)19(30)21(38-24)23(34)35/h1-8,16,18-21,24-27,29-31H,9H2,(H,32,33)(H,34,35)/b6-3+/t16-,18?,19?,20?,21?,24?/m1/s1

> <InChIKey>
FYIJRGOUQNZYMT-FUQSTUJGSA-N

> <SMILES>
O=C(O[C@@H](C(=O)O)CC1=CC(O)=C(O)C=C1)/C=C/C2=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=C(O)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H24O14

> <Major_Isotope_Mass>
536.116605448

> <ALogP>
0.9217000000000001

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01439

> <Reaction>
3-OH-Glucuronidation of a phenolic compound

> <Reaction_ID>
BTMR1231

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Rosmarinic acid

> <Precursor_SMILES>
OC(=O)[C@@H](CC1=CC=C(O)C(O)=C1)OC(=O)\C=C\C1=CC(O)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1

> <Precursor_InChIKey>
DOUMFZQKYFQNTF-WUTVXBCWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
360.0845

$$$$
BTM01441
  CDK     09212211122D

 38 40  0  0  1  0  0  0  0  0999 V2000
    8.0917    8.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0972    6.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8008    6.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4991    6.8378    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4937    8.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1919    9.0830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7900    9.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2028    6.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9010    6.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042    6.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3025    6.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939    6.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2976    8.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0042    9.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944    9.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8961    8.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3989    6.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6952    6.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9969    6.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2937    6.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5955    6.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8919    6.8759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6004    4.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9022    3.8753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3036    3.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0019    4.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956    6.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3060    8.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6056    9.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8959    8.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1929    9.0867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9041    6.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2056    6.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5859    6.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5868    4.5642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6053   10.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9042   11.3284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3062   11.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  9 16  1  0  0  0  0 
  2 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 19 26  1  0  0  0  0 
 27 12  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H24O14/c25-12-4-1-10(7-14(12)27)3-6-17(28)36-16(22(32)33)9-11-2-5-13(26)15(8-11)37-24-20(31)18(29)19(30)21(38-24)23(34)35/h1-8,16,18-21,24-27,29-31H,9H2,(H,32,33)(H,34,35)/b6-3+/t16-,18?,19?,20?,21?,24?/m1/s1

> <InChIKey>
CYQSQUFANHHPDG-FUQSTUJGSA-N

> <SMILES>
O=C(O[C@@H](C(=O)O)CC1=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=C(O)C=C1)/C=C/C3=CC(O)=C(O)C=C3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H24O14

> <Major_Isotope_Mass>
536.116605448

> <ALogP>
0.9217000000000001

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01441

> <Reaction>
3-OH-Glucuronidation of a phenolic compound

> <Reaction_ID>
BTMR1231

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Rosmarinic acid

> <Precursor_SMILES>
OC(=O)[C@@H](CC1=CC=C(O)C(O)=C1)OC(=O)\C=C\C1=CC(O)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1

> <Precursor_InChIKey>
DOUMFZQKYFQNTF-WUTVXBCWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
360.0845

$$$$
BTM01443
  CDK     09212211122D

 30 31  0  0  1  0  0  0  0  0999 V2000
   -3.1734    8.1649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1734    6.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4725    5.9149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7715    6.6649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7715    8.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0706    8.9149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4725    8.9149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0706    5.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3696    6.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6691    5.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9682    6.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2673    5.9143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9677    8.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2667    8.9149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6682    8.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3691    8.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744    5.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754    6.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237    5.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232    6.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3222    5.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6214    6.6655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217    4.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208    3.6649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0222    3.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7232    4.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2195    6.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9203    5.9153    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9559    4.7664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8843    4.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  9 16  1  0  0  0  0 
  2 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 19 26  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 30  2  0  0  0  0 
 28 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H16O11S/c19-12-4-2-11(7-14(12)21)9-16(18(23)24)28-17(22)6-3-10-1-5-13(20)15(8-10)29-30(25,26)27/h1-8,16,19-21H,9H2,(H,23,24)(H,25,26,27)/b6-3+/t16-/m1/s1

> <InChIKey>
NXMAAENTGAODLX-WUTVXBCWSA-N

> <SMILES>
O=C(O[C@@H](C(=O)O)CC1=CC(O)=C(O)C=C1)/C=C/C2=CC(OS(O)(=O)=O)=C(O)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H16O11S

> <Major_Isotope_Mass>
440.041332332

> <ALogP>
2.3311000000000006

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01443

> <Reaction>
3-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0196

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Rosmarinic acid

> <Precursor_SMILES>
OC(=O)[C@@H](CC1=CC=C(O)C(O)=C1)OC(=O)\C=C\C1=CC(O)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1

> <Precursor_InChIKey>
DOUMFZQKYFQNTF-WUTVXBCWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
360.0845

$$$$
BTM01444
  CDK     09212211122D

 30 31  0  0  1  0  0  0  0  0999 V2000
   -3.1738    3.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1738    4.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748    5.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5757    4.5052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5757    3.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    2.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748    2.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    5.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223    4.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219    5.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6209    4.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9201    5.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6204    3.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9195    2.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3209    2.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0219    3.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4728    5.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7719    4.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0709    5.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3704    4.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6695    5.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9686    4.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6690    6.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9680    7.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3695    7.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0704    6.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5181    5.2554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2190    4.5057    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2546    3.3567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1830    3.3564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  9 16  1  0  0  0  0 
  2 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 19 26  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 30  2  0  0  0  0 
 28 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H16O11S/c19-12-4-1-10(7-14(12)21)3-6-17(22)28-16(18(23)24)9-11-2-5-13(20)15(8-11)29-30(25,26)27/h1-8,16,19-21H,9H2,(H,23,24)(H,25,26,27)/b6-3+/t16-/m1/s1

> <InChIKey>
UBKQDFBKGWYEBD-WUTVXBCWSA-N

> <SMILES>
O=C(O[C@@H](C(=O)O)CC1=CC(OS(O)(=O)=O)=C(O)C=C1)/C=C/C2=CC(O)=C(O)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H16O11S

> <Major_Isotope_Mass>
440.041332332

> <ALogP>
2.3311000000000006

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01444

> <Reaction>
3-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0196

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Rosmarinic acid

> <Precursor_SMILES>
OC(=O)[C@@H](CC1=CC=C(O)C(O)=C1)OC(=O)\C=C\C1=CC(O)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1

> <Precursor_InChIKey>
DOUMFZQKYFQNTF-WUTVXBCWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
360.0845

$$$$
BTM01445
  CDK     09212211122D

 27 28  0  0  1  0  0  0  0  0999 V2000
   -1.5891    7.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5891    6.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882    5.4202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1872    6.1702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1872    7.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4862    8.4202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882    8.4202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4862    5.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7853    6.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0848    5.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3838    6.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6830    5.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3834    7.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6824    8.4202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0838    8.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7848    7.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901    5.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0089    6.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080    5.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075    6.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9065    5.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2057    6.1708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9061    3.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2051    3.1702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6065    3.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3075    3.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5046    5.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  9 16  1  0  0  0  0 
  2 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 19 26  1  0  0  0  0 
 22 27  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H18O8/c1-26-16-9-11(2-6-14(16)21)4-7-18(23)27-17(19(24)25)10-12-3-5-13(20)15(22)8-12/h2-9,17,20-22H,10H2,1H3,(H,24,25)/b7-4+/t17-/m1/s1

> <InChIKey>
OEJOTRCRBCKZAL-BBOMDTFKSA-N

> <SMILES>
O=C(O[C@@H](C(=O)O)CC1=CC(O)=C(O)C=C1)/C=C/C2=CC(OC)=C(O)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H18O8

> <Major_Isotope_Mass>
374.10016753599996

> <ALogP>
2.9749000000000008

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01445

> <Reaction>
Catechol O-methylation

> <Reaction_ID>
BTMR0212

> <Enzyme(s)>
EC 2.1.1.6

> <Biosystem>
HUMAN

> <Precursor_ID>
Rosmarinic acid

> <Precursor_SMILES>
OC(=O)[C@@H](CC1=CC=C(O)C(O)=C1)OC(=O)\C=C\C1=CC(O)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1

> <Precursor_InChIKey>
DOUMFZQKYFQNTF-WUTVXBCWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
360.0845

$$$$
BTM01446
  CDK     09212211122D

 27 28  0  0  1  0  0  0  0  0999 V2000
   -1.5889    7.6698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889    6.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8880    5.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1870    6.1698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1870    7.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4861    8.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8880    8.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4861    5.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7851    6.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0846    5.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3837    6.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6828    5.4192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3832    7.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6822    8.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0837    8.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7846    7.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2899    5.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0091    6.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    5.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    6.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9067    5.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2059    6.1705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9062    3.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2053    3.1698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6067    3.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3077    3.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9817    6.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  9 16  1  0  0  0  0 
  2 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 19 26  1  0  0  0  0 
 12 27  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H18O8/c1-26-16-9-12(3-6-14(16)21)10-17(19(24)25)27-18(23)7-4-11-2-5-13(20)15(22)8-11/h2-9,17,20-22H,10H2,1H3,(H,24,25)/b7-4+/t17-/m1/s1

> <InChIKey>
NFSDQICEPLDULQ-BBOMDTFKSA-N

> <SMILES>
O=C(O[C@@H](C(=O)O)CC1=CC(OC)=C(O)C=C1)/C=C/C2=CC(O)=C(O)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H18O8

> <Major_Isotope_Mass>
374.10016753599996

> <ALogP>
2.9749000000000008

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01446

> <Reaction>
Catechol O-methylation

> <Reaction_ID>
BTMR0212

> <Enzyme(s)>
EC 2.1.1.6

> <Biosystem>
HUMAN

> <Precursor_ID>
Rosmarinic acid

> <Precursor_SMILES>
OC(=O)[C@@H](CC1=CC=C(O)C(O)=C1)OC(=O)\C=C\C1=CC(O)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1

> <Precursor_InChIKey>
DOUMFZQKYFQNTF-WUTVXBCWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
360.0845

$$$$
BTM01447
  CDK     09212211122D

 27 28  0  0  1  0  0  0  0  0999 V2000
   -1.9138    8.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9138    6.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2128    5.9825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5119    6.7325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5119    8.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8109    8.9825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2128    8.9825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8109    5.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1100    6.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4095    5.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7085    6.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0077    5.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7080    8.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0071    8.9825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4085    8.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1095    8.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6148    5.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6843    6.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9833    5.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2828    6.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5819    5.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8810    6.7331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5814    4.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8804    3.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819    3.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9828    4.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1795    4.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  9 16  1  0  0  0  0 
  2 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 19 26  1  0  0  0  0 
 24 27  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H18O8/c1-26-16-6-3-11(8-15(16)22)4-7-18(23)27-17(19(24)25)10-12-2-5-13(20)14(21)9-12/h2-9,17,20-22H,10H2,1H3,(H,24,25)/b7-4+/t17-/m1/s1

> <InChIKey>
JQXGDEIJPJRLRQ-BBOMDTFKSA-N

> <SMILES>
O=C(O[C@@H](C(=O)O)CC1=CC(O)=C(O)C=C1)/C=C/C2=CC(O)=C(OC)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H18O8

> <Major_Isotope_Mass>
374.10016753599996

> <ALogP>
2.9749000000000008

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01447

> <Reaction>
Catechol O-methylation

> <Reaction_ID>
BTMR0213

> <Enzyme(s)>
EC 2.1.1.6

> <Biosystem>
HUMAN

> <Precursor_ID>
Rosmarinic acid

> <Precursor_SMILES>
OC(=O)[C@@H](CC1=CC=C(O)C(O)=C1)OC(=O)\C=C\C1=CC(O)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1

> <Precursor_InChIKey>
DOUMFZQKYFQNTF-WUTVXBCWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
360.0845

$$$$
BTM01448
  CDK     09212211122D

 27 28  0  0  1  0  0  0  0  0999 V2000
   -1.2643    7.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2643    5.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5633    4.8575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8624    5.6075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8624    7.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1614    7.8575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5633    7.8575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1614    4.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4604    5.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7600    4.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0590    5.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3581    4.8569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0585    7.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3575    7.8575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7590    7.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4599    7.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348    4.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    5.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6328    4.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9324    5.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314    4.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5306    5.6081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2309    3.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5300    2.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9314    2.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6324    3.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6566    7.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  9 16  1  0  0  0  0 
  2 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 19 26  1  0  0  0  0 
 14 27  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H18O8/c1-26-16-6-3-12(9-15(16)22)10-17(19(24)25)27-18(23)7-4-11-2-5-13(20)14(21)8-11/h2-9,17,20-22H,10H2,1H3,(H,24,25)/b7-4+/t17-/m1/s1

> <InChIKey>
GJNOIPOLHHJQQW-BBOMDTFKSA-N

> <SMILES>
O=C(O[C@@H](C(=O)O)CC1=CC(O)=C(OC)C=C1)/C=C/C2=CC(O)=C(O)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H18O8

> <Major_Isotope_Mass>
374.100167536

> <ALogP>
2.9749000000000008

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01448

> <Reaction>
Catechol O-methylation

> <Reaction_ID>
BTMR0213

> <Enzyme(s)>
EC 2.1.1.6

> <Biosystem>
HUMAN

> <Precursor_ID>
Rosmarinic acid

> <Precursor_SMILES>
OC(=O)[C@@H](CC1=CC=C(O)C(O)=C1)OC(=O)\C=C\C1=CC(O)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1

> <Precursor_InChIKey>
DOUMFZQKYFQNTF-WUTVXBCWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
360.0845

$$$$
BTM01449
  CDK     09212211122D

 30 31  0  0  1  0  0  0  0  0999 V2000
   -4.1871    5.4200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1871    3.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8881    3.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5890    3.9200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5890    5.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900    6.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900    3.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900    1.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    0.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100   -0.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3089   -1.3302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900   -1.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900   -2.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5900   -0.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5900    0.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4862    3.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7852    3.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0842    3.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0837    1.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3828    0.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3830   -0.5808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6823    1.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9813    0.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6828    3.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3837    3.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1871    9.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1871    8.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4862    7.6700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8881    7.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8881    6.1700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  8 15  1  0  0  0  0 
  2 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 18 25  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30  5  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H19NO9/c22-13-4-1-11(7-15(13)24)3-6-19(28)30-17(20(29)21-10-18(26)27)9-12-2-5-14(23)16(25)8-12/h1-8,17,22-25H,9-10H2,(H,21,29)(H,26,27)/b6-3+/t17-/m1/s1

> <InChIKey>
OJFLQSQCRXCHBS-ZNNBYXKUSA-N

> <SMILES>
O=C(O[C@@H](C(=O)NCC(O)=O)CC1=CC(O)=C(O)C=C1)/C=C/C2=CC(O)=C(O)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H19NO9

> <Major_Isotope_Mass>
417.10598118800004

> <ALogP>
1.8872999999999998

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01449

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Rosmarinic acid

> <Precursor_SMILES>
OC(=O)[C@@H](CC1=CC=C(O)C(O)=C1)OC(=O)\C=C\C1=CC(O)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1

> <Precursor_InChIKey>
DOUMFZQKYFQNTF-WUTVXBCWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
360.0845

$$$$
BTM01450
  CDK     09212211122D

 38 41  0  0  1  0  0  0  0  0999 V2000
   -5.3844    1.4216    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2016    0.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8113    1.0620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5424    0.2693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3973    1.2323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0583    0.8700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2172    1.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025    3.3598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5872    4.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8699    3.1969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7905    1.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    1.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902   -0.4274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5948   -0.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646    0.9635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9560    2.6164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4523    2.5109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4177    3.6589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    3.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7747    0.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9574    1.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3478    1.2181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5554   -0.2675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5305    2.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3229    3.6262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9209    1.5776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3011    7.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5919    6.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3820    5.3649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0926    6.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3828    5.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8658    5.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0807    6.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4186    6.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8022    7.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162    9.0983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3076    7.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0202    9.1797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  3  2  1  6  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  7 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  6 14  1  0  0  0  0 
 11 15  1  0  0  0  0 
  5 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  3 17  1  0  0  0  0 
 17 18  1  1  0  0  0 
 16 19  1  1  0  0  0 
  1 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  6  0  0  0 
 22 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 19  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
 30 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H28N6O11S/c21-6(18(31)32)1-2-38-3-7-9(27)13(36-20-12(30)10(28)11(29)14(37-20)19(33)34)17(35-7)26-5-25-8-15(22)23-4-24-16(8)26/h4-7,9-14,17,20,27-30H,1-3,21H2,(H,31,32)(H,33,34)(H2,22,23,24)/t6-,7+,9+,10?,11?,12?,13+,14?,17+,20?/m0/s1

> <InChIKey>
IAKCWOPZLBLXIC-APDRJOATSA-N

> <SMILES>
S(C[C@H]1O[C@@H](N2C3=NC=NC(=C3N=C2)N)[C@@H]([C@@H]1O)OC4OC(C(O)=O)C(C(C4O)O)O)CC[C@H](N)C(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H28N6O11S

> <Major_Isotope_Mass>
560.1536767160001

> <ALogP>
-4.119299999999998

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01450

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
S-Adenosylhomocysteine

> <Precursor_SMILES>
N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12)C(O)=O

> <Precursor_InChI>
InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1

> <Precursor_InChIKey>
ZJUKTBDSGOFHSH-WFMPWKQPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
384.1215

$$$$
BTM01451
  CDK     09212211122D

 38 41  0  0  1  0  0  0  0  0999 V2000
    4.2768    4.7341    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0729    6.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3700    7.3305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0281    8.6741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9526    9.7142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1634   11.1993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0460   12.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589   12.1810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7768   13.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571   14.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994   14.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7662   13.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2450   13.3538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4877   11.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5559   16.1695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6332    9.0162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8920    7.5386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8492    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2861    9.6759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9797    3.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1836    2.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866    0.8126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3856    0.7588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0904   -0.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914   -0.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934   -1.7838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3441   10.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8902   10.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435   11.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830    8.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284    8.2826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3940    6.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6455    5.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2390    4.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214    6.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1715    5.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225    7.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9755    7.9577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  3  2  1  6  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  7 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  6 14  1  0  0  0  0 
 11 15  1  0  0  0  0 
  5 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  3 17  1  0  0  0  0 
 17 18  1  1  0  0  0 
 16 19  1  1  0  0  0 
  1 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  6  0  0  0 
 22 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 18  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
 30 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H28N6O11S/c21-6(18(31)32)1-2-38-3-7-13(36-20-11(29)9(27)10(28)14(37-20)19(33)34)12(30)17(35-7)26-5-25-8-15(22)23-4-24-16(8)26/h4-7,9-14,17,20,27-30H,1-3,21H2,(H,31,32)(H,33,34)(H2,22,23,24)/t6-,7+,9?,10?,11?,12+,13+,14?,17+,20?/m0/s1

> <InChIKey>
GOPZJZKHMKDJFI-ZXZIXXPVSA-N

> <SMILES>
S(C[C@H]1O[C@@H](N2C3=NC=NC(=C3N=C2)N)[C@@H]([C@@H]1OC4OC(C(O)=O)C(C(C4O)O)O)O)CC[C@H](N)C(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H28N6O11S

> <Major_Isotope_Mass>
560.1536767160001

> <ALogP>
-4.119299999999998

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01451

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
S-Adenosylhomocysteine

> <Precursor_SMILES>
N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12)C(O)=O

> <Precursor_InChI>
InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1

> <Precursor_InChIKey>
ZJUKTBDSGOFHSH-WFMPWKQPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
384.1215

$$$$
BTM01452
  CDK     09212211122D

 38 41  0  0  1  0  0  0  0  0999 V2000
    4.8037    6.8406    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    4.5060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6117    3.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.5995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6600    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -2.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    3.8365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2616    5.0182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8492    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    3.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0477    7.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9438    9.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1877   10.0134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5356    9.3551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0838   11.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7360   12.1680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3278   12.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5418   -3.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979   -5.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9243   -5.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1947   -5.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5207   -5.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1386   -3.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4090   -2.7172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8122   -2.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7569   -1.3136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9796   -7.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3054   -8.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091   -8.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  3  2  1  1  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  7 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  6 14  1  0  0  0  0 
 11 15  1  0  0  0  0 
  5 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  3 17  1  0  0  0  0 
 17 18  1  6  0  0  0 
 16 19  1  6  0  0  0 
  1 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  1  0  0  0 
 22 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
 15 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H28N6O11S/c21-6(19(32)33)1-2-38-3-7-9(27)13(31)18(36-7)26-5-24-8-15(22-4-23-16(8)26)25-17-12(30)10(28)11(29)14(37-17)20(34)35/h4-7,9-14,17-18,27-31H,1-3,21H2,(H,32,33)(H,34,35)(H,22,23,25)/t6-,7+,9+,10?,11?,12?,13+,14?,17?,18+/m0/s1

> <InChIKey>
JRELDYKSALNFKF-GWIZDHGSSA-N

> <SMILES>
S(C[C@H]1O[C@@H](N2C3=NC=NC(=C3N=C2)NC4OC(C(O)C(O)C4O)C(O)=O)[C@@H]([C@@H]1O)O)CC[C@H](N)C(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H28N6O11S

> <Major_Isotope_Mass>
560.1536767160001

> <ALogP>
-3.9724999999999984

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01452

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
S-Adenosylhomocysteine

> <Precursor_SMILES>
N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12)C(O)=O

> <Precursor_InChI>
InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1

> <Precursor_InChIKey>
ZJUKTBDSGOFHSH-WFMPWKQPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
384.1215

$$$$
BTM01453
  CDK     09212211122D

 30 32  0  0  1  0  0  0  0  0999 V2000
    4.8037    6.8406    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    4.5060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6117    3.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.5995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6600    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364   -0.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0054   -0.3087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5204   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738   -2.8449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483   -2.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527   -1.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1565   -0.6945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2246    0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273   -3.7984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    3.8365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2616    5.0182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8492    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    3.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0477    7.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9438    9.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1877   10.0134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5356    9.3551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0838   11.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7360   12.1680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3278   12.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648    5.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8658    5.2129    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747    6.6983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5608    5.6766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  3  2  1  1  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  7 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  6 14  1  0  0  0  0 
 11 15  1  0  0  0  0 
  5 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  3 17  1  0  0  0  0 
 17 18  1  6  0  0  0 
 16 19  1  6  0  0  0 
  1 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  1  0  0  0 
 22 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 30  2  0  0  0  0 
 28 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H20N6O8S2/c15-6(14(22)23)1-2-29-3-7-9(21)10(28-30(24,25)26)13(27-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21H,1-3,15H2,(H,22,23)(H2,16,17,18)(H,24,25,26)/t6-,7+,9+,10+,13+/m0/s1

> <InChIKey>
GQHLRNHKXUQTTD-WFMPWKQPSA-N

> <SMILES>
S(C[C@H]1O[C@@H](N2C3=NC=NC(=C3N=C2)N)[C@@H]([C@@H]1O)OS(O)(=O)=O)CC[C@H](N)C(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H20N6O8S2

> <Major_Isotope_Mass>
464.0784036

> <ALogP>
-2.5233999999999983

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01453

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
S-Adenosylhomocysteine

> <Precursor_SMILES>
N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12)C(O)=O

> <Precursor_InChI>
InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1

> <Precursor_InChIKey>
ZJUKTBDSGOFHSH-WFMPWKQPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
384.1215

$$$$
BTM01454
  CDK     09212211122D

 30 32  0  0  1  0  0  0  0  0999 V2000
    4.8037    6.8406    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    4.5060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6117    3.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.5995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6600    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -2.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    3.8365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2616    5.0182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8492    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    3.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0477    7.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9438    9.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1877   10.0134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5356    9.3551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0838   11.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7360   12.1680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3278   12.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184    8.2665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3940    6.8244    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979    6.6687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883    5.3281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  3  2  1  1  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  7 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  6 14  1  0  0  0  0 
 11 15  1  0  0  0  0 
  5 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  3 17  1  0  0  0  0 
 17 18  1  6  0  0  0 
 16 19  1  6  0  0  0 
  1 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  1  0  0  0 
 22 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 30  2  0  0  0  0 
 28 18  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H20N6O8S2/c15-6(14(22)23)1-2-29-3-7-10(28-30(24,25)26)9(21)13(27-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21H,1-3,15H2,(H,22,23)(H2,16,17,18)(H,24,25,26)/t6-,7+,9+,10+,13+/m0/s1

> <InChIKey>
RMSWJDLBTUDGMA-WFMPWKQPSA-N

> <SMILES>
S(C[C@H]1O[C@@H](N2C3=NC=NC(=C3N=C2)N)[C@@H]([C@@H]1OS(O)(=O)=O)O)CC[C@H](N)C(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H20N6O8S2

> <Major_Isotope_Mass>
464.0784036

> <ALogP>
-2.5233999999999983

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01454

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
S-Adenosylhomocysteine

> <Precursor_SMILES>
N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12)C(O)=O

> <Precursor_InChI>
InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1

> <Precursor_InChIKey>
ZJUKTBDSGOFHSH-WFMPWKQPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
384.1215

$$$$
BTM01455
  CDK     09212211122D

 27 29  0  0  1  0  0  0  0  0999 V2000
    4.8037    6.8406    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    4.5060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6117    3.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.5995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6600    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -2.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    3.8365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2616    5.0182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8492    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    3.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0477    7.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9438    9.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1877   10.0134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5356    9.3551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0838   11.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7360   12.1680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3278   12.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558    7.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  3  2  1  1  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  7 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  6 14  1  0  0  0  0 
 11 15  1  0  0  0  0 
  5 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  3 17  1  0  0  0  0 
 17 18  1  6  0  0  0 
 16 19  1  6  0  0  0 
  1 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  1  0  0  0 
 22 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
  1 27  1  0  0  0  0 
M  CHG  1   1   1
M  END
> <InChI>
InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1

> <InChIKey>
MEFKEPWMEQBLKI-AIRLBKTGSA-O

> <SMILES>
[S+](C[C@H]1O[C@@H](N2C3=NC=NC(=C3N=C2)N)[C@@H]([C@@H]1O)O)(CC[C@H](N)C(=O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H23N6O5S

> <Major_Isotope_Mass>
399.145063836

> <ALogP>
-2.9628999999999985

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01455

> <Reaction>
Thioether S-methylation

> <Reaction_ID>
BTMR0214

> <Enzyme(s)>
EC 2.1.1.96

> <Biosystem>
HUMAN

> <Precursor_ID>
S-Adenosylhomocysteine

> <Precursor_SMILES>
N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12)C(O)=O

> <Precursor_InChI>
InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1

> <Precursor_InChIKey>
ZJUKTBDSGOFHSH-WFMPWKQPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
384.1215

$$$$
BTM01456
  CDK     09212211122D

 30 32  0  0  1  0  0  0  0  0999 V2000
    4.8037    6.8406    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    4.5060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6117    3.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.5995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6600    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -2.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    3.8365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2616    5.0182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8492    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    3.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0477    7.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9438    9.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1877   10.0134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5356    9.3551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0838   11.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7360   12.1680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3640   16.1789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4679   14.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8158   14.0243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2239   13.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3278   12.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  3  2  1  1  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  7 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  6 14  1  0  0  0  0 
 11 15  1  0  0  0  0 
  5 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  3 17  1  0  0  0  0 
 17 18  1  6  0  0  0 
 16 19  1  6  0  0  0 
  1 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  1  0  0  0 
 22 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H23N7O6S/c17-7(15(28)19-3-9(24)25)1-2-30-4-8-11(26)12(27)16(29-8)23-6-22-10-13(18)20-5-21-14(10)23/h5-8,11-12,16,26-27H,1-4,17H2,(H,19,28)(H,24,25)(H2,18,20,21)/t7-,8+,11+,12+,16+/m0/s1

> <InChIKey>
QREBGXVPVTUMQN-MLGGYXDXSA-N

> <SMILES>
S(C[C@H]1O[C@@H](N2C3=NC=NC(=C3N=C2)N)[C@@H]([C@@H]1O)O)CC[C@H](N)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H23N7O6S

> <Major_Isotope_Mass>
441.143052456

> <ALogP>
-3.3111999999999977

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01456

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
S-Adenosylhomocysteine

> <Precursor_SMILES>
N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12)C(O)=O

> <Precursor_InChI>
InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1

> <Precursor_InChIKey>
ZJUKTBDSGOFHSH-WFMPWKQPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
384.1215

$$$$
BTM01457
  CDK     09212211122D

 42 44  0  0  1  0  0  0  0  0999 V2000
   -3.3551    8.4383    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8695    8.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927    7.0113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4258    6.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635    5.2712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4594    4.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577    3.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6709    2.4303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6709    0.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577    0.0480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0909    0.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5508   -0.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444   -2.0697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173   -1.2730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4772   -2.7007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4708   -3.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0043   -3.4974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9307   -5.2407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9437   -3.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4037   -4.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -5.5562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8701   -4.7595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9809    1.6803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0909    2.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9618    2.8509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8427    4.0650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3427    4.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256    1.4244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8220    8.7514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3014    9.9373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8495    2.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3811    3.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9121    4.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3817    1.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9124    2.2377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8929    1.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3585   -0.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3595   -1.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8499   -0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3233   -2.0353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8473    0.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3164    0.2136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5  4  1  1  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 15 14  1  1  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 15 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 11 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
  8 24  1  0  0  0  0 
  7 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  5 26  1  0  0  0  0 
 26 27  1  6  0  0  0 
 25 28  1  6  0  0  0 
  1 29  1  0  0  0  0 
  1 30  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 28  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  1  0  0  0  0 
 34 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H27N4O18P/c20-14-7(15(30)22-4(17(31)32)1-6(24)25)21-3-23(14)16-12(8(26)5(39-16)2-38-42(35,36)37)40-19-11(29)9(27)10(28)13(41-19)18(33)34/h3-5,8-13,16,19,26-29H,1-2,20H2,(H,22,30)(H,24,25)(H,31,32)(H,33,34)(H2,35,36,37)/t4-,5+,8+,9?,10?,11?,12+,13?,16+,19?/m0/s1

> <InChIKey>
QNUYZJNQTKZEPK-DCWPIFNHSA-N

> <SMILES>
P(=O)(OC[C@H]1O[C@@H](N2C(N)=C(C(=O)N[C@H](C(=O)O)CC(=O)O)N=C2)[C@@H]([C@@H]1O)OC3OC(C(O)=O)C(C(C3O)O)O)(O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H27N4O18P

> <Major_Isotope_Mass>
630.1057966540001

> <ALogP>
-5.0811

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01457

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
SAICAR

> <Precursor_SMILES>
NC1=C(N=CN1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](CC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/t4-,5+,8+,9+,12+/m0/s1

> <Precursor_InChIKey>
NAQGHJTUZRHGAC-ZZZDFHIKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
454.0737

$$$$
BTM01458
  CDK     09212211122D

 42 44  0  0  1  0  0  0  0  0999 V2000
   -5.9648    5.6621    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7820    6.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8509    4.6575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4239    5.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3101    4.1152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8465    4.4260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999    3.1294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3918    2.9720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418    1.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5323    0.3024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6016    1.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7138    0.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3983   -0.4883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1415    1.4381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2537    0.4316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9382   -1.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5105   -1.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0504   -2.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6815    0.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7937   -0.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4782   -1.5813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2214    0.3451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673    3.4775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3916    4.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0984    2.0199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4683    2.6309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7682    1.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7869    0.5527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3917    5.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6679    6.9871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1497   -4.1302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1535   -2.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1436   -1.8770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4545   -1.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585   -0.3827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7698    0.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0584   -0.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3597    0.3804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0530   -1.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3478   -2.6462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7431   -2.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7354   -4.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5  4  1  1  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 15 14  1  1  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 15 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 11 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
  8 24  1  0  0  0  0 
  7 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  5 26  1  0  0  0  0 
 26 27  1  6  0  0  0 
 25 28  1  6  0  0  0 
  1 29  1  0  0  0  0 
  1 30  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 27  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  1  0  0  0  0 
 34 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H27N4O18P/c20-14-7(15(30)22-4(17(31)32)1-6(24)25)21-3-23(14)16-11(29)12(5(39-16)2-38-42(35,36)37)40-19-10(28)8(26)9(27)13(41-19)18(33)34/h3-5,8-13,16,19,26-29H,1-2,20H2,(H,22,30)(H,24,25)(H,31,32)(H,33,34)(H2,35,36,37)/t4-,5+,8?,9?,10?,11+,12+,13?,16+,19?/m0/s1

> <InChIKey>
GMLQSHQMMWPQAH-QHUJYNTKSA-N

> <SMILES>
P(=O)(OC[C@H]1O[C@@H](N2C(N)=C(C(=O)N[C@H](C(=O)O)CC(=O)O)N=C2)[C@@H]([C@@H]1OC3OC(C(O)=O)C(C(C3O)O)O)O)(O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H27N4O18P

> <Major_Isotope_Mass>
630.105796654

> <ALogP>
-5.0811

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01458

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
SAICAR

> <Precursor_SMILES>
NC1=C(N=CN1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](CC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/t4-,5+,8+,9+,12+/m0/s1

> <Precursor_InChIKey>
NAQGHJTUZRHGAC-ZZZDFHIKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
454.0737

$$$$
BTM01459
  CDK     09212211122D

 42 44  0  0  1  0  0  0  0  0999 V2000
   -7.3128    3.5697    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1300    4.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1989    2.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7719    3.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6581    2.0228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1946    2.3336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4479    1.0370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0438    0.8796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7938   -0.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108   -2.2286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535   -0.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3657   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0502   -2.5807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7935   -0.6543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1090    0.8121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5367    1.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6490    0.2656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8523    2.7385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9968    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3123    3.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7400    3.7450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    4.2915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    1.3851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0435    1.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4464   -0.0724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8164    0.5385    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1162   -0.2100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349   -1.5397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7398    3.1074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0159    4.8948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8715   -3.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3640   -3.2845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2473   -4.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380   -5.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5202   -7.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455   -6.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362   -7.3965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622   -4.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2295   -4.9704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7390   -4.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6216   -5.5528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3480   -2.9691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5  4  1  1  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 15 14  1  1  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 15 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 11 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
  8 24  1  0  0  0  0 
  7 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  5 26  1  0  0  0  0 
 26 27  1  6  0  0  0 
 25 28  1  6  0  0  0 
  1 29  1  0  0  0  0 
  1 30  1  0  0  0  0 
 10 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  1  0  0  0  0 
 31 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 33 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 40 42  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H27N4O18P/c24-6(25)1-4(18(32)33)21-15(31)7-14(22-16-11(29)9(27)10(28)13(41-16)19(34)35)23(3-20-7)17-12(30)8(26)5(40-17)2-39-42(36,37)38/h3-5,8-13,16-17,22,26-30H,1-2H2,(H,21,31)(H,24,25)(H,32,33)(H,34,35)(H2,36,37,38)/t4-,5+,8+,9?,10?,11?,12+,13?,16?,17+/m0/s1

> <InChIKey>
XOLNYOLUQWZZDJ-VRYRYIJOSA-N

> <SMILES>
P(=O)(OC[C@H]1O[C@@H](N2C(NC3OC(C(O)C(O)C3O)C(O)=O)=C(C(=O)N[C@H](C(=O)O)CC(=O)O)N=C2)[C@@H]([C@@H]1O)O)(O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H27N4O18P

> <Major_Isotope_Mass>
630.105796654

> <ALogP>
-4.9342999999999995

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01459

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
SAICAR

> <Precursor_SMILES>
NC1=C(N=CN1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](CC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/t4-,5+,8+,9+,12+/m0/s1

> <Precursor_InChIKey>
NAQGHJTUZRHGAC-ZZZDFHIKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
454.0737

$$$$
BTM01460
  CDK     09212211122D

 34 35  0  0  1  0  0  0  0  0999 V2000
    8.6105    2.2114    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.0474    0.8211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1436    2.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1389    1.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6720    1.7237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5599    0.7228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2651    1.4723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8945    0.8628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4046    1.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5620    3.1045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5129    0.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9794    0.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4393    2.3563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9858   -0.1836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4523    0.1319    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9123    1.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9058    2.6718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3787    1.8752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4587   -0.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9252   -0.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3852    0.7629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9317   -1.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9100   -0.7627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5829   -0.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5751    2.9324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0669    3.0883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8184    4.3865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5716    4.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6152    3.3253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8819    1.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5027    5.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0354    5.4738    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9834    6.9729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500    5.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5  4  1  1  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 15 14  1  1  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 15 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 11 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
  8 24  1  0  0  0  0 
  7 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  5 26  1  0  0  0  0 
 26 27  1  6  0  0  0 
 25 28  1  6  0  0  0 
  1 29  1  0  0  0  0 
  1 30  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  2  0  0  0  0 
 32 28  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H19N4O15PS/c14-10-7(11(21)16-4(13(22)23)1-6(18)19)15-3-17(10)12-9(32-34(27,28)29)8(20)5(31-12)2-30-33(24,25)26/h3-5,8-9,12,20H,1-2,14H2,(H,16,21)(H,18,19)(H,22,23)(H2,24,25,26)(H,27,28,29)/t4-,5+,8+,9+,12+/m0/s1

> <InChIKey>
SIBUZBYNHHICIE-ZZZDFHIKSA-N

> <SMILES>
P(=O)(OC[C@H]1O[C@@H](N2C(N)=C(C(=O)N[C@H](C(=O)O)CC(=O)O)N=C2)[C@@H]([C@@H]1O)OS(O)(=O)=O)(O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H19N4O15PS

> <Major_Isotope_Mass>
534.030523538

> <ALogP>
-3.485199999999999

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01460

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
SAICAR

> <Precursor_SMILES>
NC1=C(N=CN1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](CC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/t4-,5+,8+,9+,12+/m0/s1

> <Precursor_InChIKey>
NAQGHJTUZRHGAC-ZZZDFHIKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
454.0737

$$$$
BTM01461
  CDK     09212211122D

 34 35  0  0  1  0  0  0  0  0999 V2000
   -6.9389    3.9749    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7561    4.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8250    2.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3981    3.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2842    2.4279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8207    2.7387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0740    1.4422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4177    1.2847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5582   -1.3849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6274    0.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7396   -0.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4241   -2.1756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1674   -0.2492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2796   -1.2556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9641   -2.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5363   -3.1821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0763   -3.7285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7073   -0.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8195   -1.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5040   -3.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2473   -1.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7932    1.7902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    2.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0726    0.3327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4425    0.9437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7423    0.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610   -1.1346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3659    3.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6420    5.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3404    0.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0406    0.9465    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0751    2.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0035    2.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5  4  1  1  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 15 14  1  1  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 15 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 11 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
  8 24  1  0  0  0  0 
  7 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  5 26  1  0  0  0  0 
 26 27  1  6  0  0  0 
 25 28  1  6  0  0  0 
  1 29  1  0  0  0  0 
  1 30  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  2  0  0  0  0 
 32 27  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H19N4O15PS/c14-10-7(11(21)16-4(13(22)23)1-6(18)19)15-3-17(10)12-8(20)9(32-34(27,28)29)5(31-12)2-30-33(24,25)26/h3-5,8-9,12,20H,1-2,14H2,(H,16,21)(H,18,19)(H,22,23)(H2,24,25,26)(H,27,28,29)/t4-,5+,8+,9+,12+/m0/s1

> <InChIKey>
QMVDRVYGISEAMH-ZZZDFHIKSA-N

> <SMILES>
P(=O)(OC[C@H]1O[C@@H](N2C(N)=C(C(=O)N[C@H](C(=O)O)CC(=O)O)N=C2)[C@@H]([C@@H]1OS(O)(=O)=O)O)(O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H19N4O15PS

> <Major_Isotope_Mass>
534.030523538

> <ALogP>
-3.485199999999999

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01461

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
SAICAR

> <Precursor_SMILES>
NC1=C(N=CN1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](CC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/t4-,5+,8+,9+,12+/m0/s1

> <Precursor_InChIKey>
NAQGHJTUZRHGAC-ZZZDFHIKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
454.0737

$$$$
BTM01462
  CDK     09212211122D

 34 35  0  0  1  0  0  0  0  0999 V2000
  -10.3227    2.2264    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1399    3.1489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2088    1.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7818    1.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6680    0.6794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2045    0.9902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4578   -0.3063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9661   -0.4638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2161   -1.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8256   -3.1334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7564   -1.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559   -2.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0403   -3.9241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836   -1.9977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958   -3.0041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5803   -4.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1526   -4.9305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6925   -5.4770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3235   -2.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4358   -3.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1202   -5.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5906    0.0417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9664    0.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4563   -1.4158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8263   -0.8048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1261   -1.5534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1448   -2.8831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7497    1.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0258    3.5514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5157   -4.6436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4034   -3.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7190   -2.1707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9757   -4.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8635   -3.0907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5  4  1  1  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 15 14  1  1  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 15 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 11 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
  8 23  1  0  0  0  0 
  7 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  5 25  1  0  0  0  0 
 25 26  1  6  0  0  0 
 24 27  1  6  0  0  0 
  1 28  1  0  0  0  0 
  1 29  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 20  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H22N5O13P/c16-12-9(13(26)19-5(15(27)28)1-7(21)17-2-8(22)23)18-4-20(12)14-11(25)10(24)6(33-14)3-32-34(29,30)31/h4-6,10-11,14,24-25H,1-3,16H2,(H,17,21)(H,19,26)(H,22,23)(H,27,28)(H2,29,30,31)/t5-,6+,10+,11+,14+/m0/s1

> <InChIKey>
KRBQBYTYSZMYQT-VCUKEKNYSA-N

> <SMILES>
P(=O)(OC[C@H]1O[C@@H](N2C(N)=C(C(=O)N[C@H](C(=O)O)CC(=O)NCC(O)=O)N=C2)[C@@H]([C@@H]1O)O)(O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H22N5O13P

> <Major_Isotope_Mass>
511.095172394

> <ALogP>
-4.273

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01462

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
SAICAR

> <Precursor_SMILES>
NC1=C(N=CN1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](CC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/t4-,5+,8+,9+,12+/m0/s1

> <Precursor_InChIKey>
NAQGHJTUZRHGAC-ZZZDFHIKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
454.0737

$$$$
BTM01463
  CDK     09212211122D

 34 35  0  0  1  0  0  0  0  0999 V2000
   -9.4136    2.7080    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2308    3.6305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2997    1.7033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8727    2.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7589    1.1610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2954    1.4718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487    0.1753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0570    0.0178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070   -1.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9165   -2.6518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1527   -0.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649   -1.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9494   -3.4425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6927   -1.5161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8049   -2.5225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2326   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5482   -0.5961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4894   -3.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6016   -4.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2861   -6.4619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0293   -4.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3185    0.5233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0573    1.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5472   -0.9342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9172   -0.3232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2170   -1.0718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2357   -2.4015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8406    2.2457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1167    4.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3125   -3.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8848   -3.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5693   -5.0820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7726   -2.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3448   -3.0690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5  4  1  1  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 15 14  1  6  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 15 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 11 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
  8 23  1  0  0  0  0 
  7 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  5 25  1  0  0  0  0 
 25 26  1  6  0  0  0 
 24 27  1  6  0  0  0 
  1 28  1  0  0  0  0 
  1 29  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 16  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H22N5O13P/c16-12-9(14(28)19-5(1-7(21)22)13(27)17-2-8(23)24)18-4-20(12)15-11(26)10(25)6(33-15)3-32-34(29,30)31/h4-6,10-11,15,25-26H,1-3,16H2,(H,17,27)(H,19,28)(H,21,22)(H,23,24)(H2,29,30,31)/t5-,6+,10+,11+,15+/m0/s1

> <InChIKey>
UIJZPYRLDMNZBG-UYARGNNJSA-N

> <SMILES>
P(=O)(OC[C@H]1O[C@@H](N2C(N)=C(C(=O)N[C@H](C(=O)NCC(O)=O)CC(=O)O)N=C2)[C@@H]([C@@H]1O)O)(O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H22N5O13P

> <Major_Isotope_Mass>
511.095172394

> <ALogP>
-4.273

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01463

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
SAICAR

> <Precursor_SMILES>
NC1=C(N=CN1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](CC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/t4-,5+,8+,9+,12+/m0/s1

> <Precursor_InChIKey>
NAQGHJTUZRHGAC-ZZZDFHIKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
454.0737

$$$$
BTM01464
  CDK     09212211122D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.7100   -1.2100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0980   -2.5795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0063   -1.9647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838    2.6365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000   -0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8541    1.2936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3549    1.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1017   -0.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6016   -0.0147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3475   -1.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0942   -2.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467   -1.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0936   -2.6022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1080    2.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6080    2.5840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3611    3.8883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  1  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  7 12  1  0  0  0  0 
  4 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H14NO9S/c15-7-8(16)10(13(19)20)23-12(9(7)17)14-11(18)5-3-1-2-4-6(5)24(14,21)22/h1-4,7-10,12,14-17H,(H,19,20)

> <InChIKey>
OSFYDHAQBULWRD-UHFFFAOYSA-N

> <SMILES>
S1(=O)(=O)[NH](C(=O)C2=C1C=CC=C2)C3OC(C(O)C(O)C3O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H14NO9S

> <Major_Isotope_Mass>
360.038927028

> <ALogP>
-1.3963

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01464

> <Reaction>
N-Glucuronidation of sulfonamide

> <Reaction_ID>
BTMR0170

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Saccharin

> <Precursor_SMILES>
O=C1NS(=O)(=O)C2=C1C=CC=C2

> <Precursor_InChI>
InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)

> <Precursor_InChIKey>
CVHZOJJKTDOEJC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.9990

$$$$
BTM01465
  CDK     09212211122D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.2824    1.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    0.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082   -0.4928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6062   -0.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6006   -2.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    0.2425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899   -0.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8862    0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8810    1.7716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1884   -0.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1943   -1.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8980   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958   -1.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1775    2.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4975    1.7761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7975    2.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7975    4.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0986    4.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4975    4.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5025    6.2761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1775    4.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8789    4.7669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0964    1.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3956    2.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0962    0.2759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
 15 10  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H17NO10/c17-8(18)5-16-13(22)6-3-1-2-4-7(6)25-15-11(21)9(19)10(20)12(26-15)14(23)24/h1-4,9-12,15,19-21H,5H2,(H,16,22)(H,17,18)(H,23,24)

> <InChIKey>
YLHIHVLXUROIAA-UHFFFAOYSA-N

> <SMILES>
O=C(NCC(=O)O)C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=CC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H17NO10

> <Major_Isotope_Mass>
371.08524574399996

> <ALogP>
-1.3351000000000006

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01465

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Salicylurate

> <Precursor_SMILES>
OC(=O)CNC(=O)C1=CC=CC=C1O

> <Precursor_InChI>
InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)

> <Precursor_InChIKey>
ONJSZLXSECQROL-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
195.0531

$$$$
BTM01466
  CDK     09212211122D

 18 18  0  0  0  0  0  0  0  0999 V2000
    5.1943    6.3766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945    4.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8956    4.1264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965    4.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975    4.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    2.6259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4937    4.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7927    4.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7930    6.3768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0922    4.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0927    2.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7937    1.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    2.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8986    4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5997    4.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999    6.3753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005    4.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016    4.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  7 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  5  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H12N2O5/c14-8-4-2-1-3-7(8)11(18)13-5-9(15)12-6-10(16)17/h1-4,14H,5-6H2,(H,12,15)(H,13,18)(H,16,17)

> <InChIKey>
YTOBMCBKPPVZEJ-UHFFFAOYSA-N

> <SMILES>
O=C(NCC(=O)NCC(O)=O)C1=C(O)C=CC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H12N2O5

> <Major_Isotope_Mass>
252.07462148399998

> <ALogP>
-0.3695000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01466

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Salicylurate

> <Precursor_SMILES>
OC(=O)CNC(=O)C1=CC=CC=C1O

> <Precursor_InChI>
InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)

> <Precursor_InChIKey>
ONJSZLXSECQROL-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
195.0531

$$$$
BTM01467
  CDK     09212211122D

 38 40  0  0  1  0  0  0  0  0999 V2000
    9.0654   10.0483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0704    8.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3725    7.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6689    8.5564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3781    6.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0817    5.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7796    6.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7739    7.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4832    5.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    6.2840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8851    5.5295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8903    4.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1919    3.2840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5835    6.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870    5.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927    4.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037    3.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    1.7653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954    1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058    4.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6023    3.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3115    5.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0151    6.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1764    7.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4728    8.5385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3620   10.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    4.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9144    5.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2139    6.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5043    5.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8013    6.2801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5125    4.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8140    3.2751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1943    3.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1952    1.7576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2137    7.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5126    8.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9145    8.5214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
 10  9  1  6  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  6  0  0  0 
 12 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 17 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 15 23  1  0  0  0  0 
 10 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  1 26  1  0  0  0  0 
 27 21  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H34O12/c1-35-19-9-13(3-5-17(19)29)7-15(11-27)16(12-28)8-14-4-6-18(20(10-14)36-2)37-26-23(32)21(30)22(31)24(38-26)25(33)34/h3-6,9-10,15-16,21-24,26-32H,7-8,11-12H2,1-2H3,(H,33,34)/t15-,16-,21?,22?,23?,24?,26?/m0/s1

> <InChIKey>
KEJQZUWQIORRTE-RPYSHVLTSA-N

> <SMILES>
O(C1=C(O)C=CC(=C1)C[C@H]([C@H](CO)CC2=CC(OC)=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2)CO)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H34O12

> <Major_Isotope_Mass>
538.205026528

> <ALogP>
0.621000000000003

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01467

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Secoisolariciresinol

> <Precursor_SMILES>
COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1

> <Precursor_InChI>
InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1

> <Precursor_InChIKey>
PUETUDUXMCLALY-HOTGVXAUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
362.1729

$$$$
BTM01468
  CDK     09212211122D

 30 31  0  0  1  0  0  0  0  0999 V2000
   -9.8415    5.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5424    6.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5419    8.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8409    8.9056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2424    8.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9433    8.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9438    6.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2433    5.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6448    5.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3457    6.6556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0467    5.9056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0467    4.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7477    3.6556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7477    6.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5514    5.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8509    6.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1499    5.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4491    6.6562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7480    5.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1494    4.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4485    3.6556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8499    3.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5509    4.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3457    8.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6448    8.9056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1405    6.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0466    3.6556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7475    4.4056    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7117    5.5546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7833    5.5546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
 10  9  1  1  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 12 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 17 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 15 23  1  0  0  0  0 
 10 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  1 26  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 30  2  0  0  0  0 
 28 21  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H26O9S/c1-27-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(20(10-14)28-2)29-30(24,25)26/h3-6,9-10,15-16,21-23H,7-8,11-12H2,1-2H3,(H,24,25,26)/t15-,16-/m0/s1

> <InChIKey>
UYIGCUYDCWYJAR-HOTGVXAUSA-N

> <SMILES>
O(C1=C(O)C=CC(=C1)C[C@H]([C@H](CO)CC2=CC(OC)=C(OS(O)(=O)=O)C=C2)CO)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H26O9S

> <Major_Isotope_Mass>
442.129753412

> <ALogP>
2.0303999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01468

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Secoisolariciresinol

> <Precursor_SMILES>
COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1

> <Precursor_InChI>
InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1

> <Precursor_InChIKey>
PUETUDUXMCLALY-HOTGVXAUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
362.1729

$$$$
BTM01469
  CDK     09212211122D

 30 31  0  0  1  0  0  0  0  0999 V2000
   -2.6022   10.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6024    8.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3029    8.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039    8.9141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3024    6.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6015    5.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9010    6.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9015    8.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2000    5.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2000    4.4141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9010    3.6641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6019    4.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3029    3.6641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9010    2.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6019    1.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3024    2.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034    1.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958    2.1648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5947    1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039   -0.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2952   -0.8359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3034   -0.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6024   -0.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4991    3.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4991    2.1641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030   11.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7981   -0.0859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7981    1.4141    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3111    2.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2753    1.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
 10  9  1  6  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  6  0  0  0 
 12 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 17 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 15 23  1  0  0  0  0 
 10 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  1 26  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 30  2  0  0  0  0 
 28 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H26O9S/c1-27-19-9-13(3-5-17(19)22)7-15(11-21)16(12-29-30(24,25)26)8-14-4-6-18(23)20(10-14)28-2/h3-6,9-10,15-16,21-23H,7-8,11-12H2,1-2H3,(H,24,25,26)/t15-,16-/m0/s1

> <InChIKey>
FGMVDFZVCZUDGI-HOTGVXAUSA-N

> <SMILES>
O(C1=C(O)C=CC(=C1)C[C@H]([C@H](CO)CC2=CC(OC)=C(O)C=C2)COS(O)(=O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H26O9S

> <Major_Isotope_Mass>
442.129753412

> <ALogP>
2.3743999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01469

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Secoisolariciresinol

> <Precursor_SMILES>
COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1

> <Precursor_InChI>
InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1

> <Precursor_InChIKey>
PUETUDUXMCLALY-HOTGVXAUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
362.1729

$$$$
BTM01470
  CDK     09212211122D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -2.1628    2.9591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5500    1.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0600    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500    0.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300   -1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500   -2.3600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800   -1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800   -0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1950    0.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5643   -0.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7793    0.7468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300    0.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6549    3.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2799    4.4966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7722    4.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6498    3.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1409    3.6151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0468    2.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9344    0.8629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5325    1.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252    0.5373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3800    6.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8715    6.1868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4963    7.2396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  5 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2 13  1  0  0  0  0 
 14  1  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H20N2O7/c17-4-3-7-6-18-10-2-1-8(5-9(7)10)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h1-2,5-6,11-14,16,18-21H,3-4,17H2,(H,22,23)

> <InChIKey>
QALKNDMLQRCLGT-UHFFFAOYSA-N

> <SMILES>
O(C1=CC2=C(NC=C2CCN)C=C1)C3OC(C(O)C(O)C3O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H20N2O7

> <Major_Isotope_Mass>
352.12705098

> <ALogP>
-0.4571999999999995

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01470

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Serotonin

> <Precursor_SMILES>
NCCC1=CNC2=CC=C(O)C=C12

> <Precursor_InChI>
InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2

> <Precursor_InChIKey>
QZAYGJVTTNCVMB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
176.0949

$$$$
BTM01471
  CDK     09212211122D

 24 25  0  0  1  0  0  0  0  0999 V2000
   -3.9171    5.5237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9117    4.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2080    3.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6100    3.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6050    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033    1.0323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2976   -0.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0065    1.7878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2953    1.0425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0114    3.2886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3132    4.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2850    4.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1953   -1.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972   -1.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8966    1.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5971    1.7794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5866    3.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8770    4.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779    5.5426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1952    3.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4967    4.0251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1870    1.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4840    1.0201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  4 11  1  0  0  0  0 
 10 12  1  1  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 12  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H18O11/c14-4-1-3(11(19)20)2-5(6(4)15)23-13-9(18)7(16)8(17)10(24-13)12(21)22/h1,4-10,13-18H,2H2,(H,19,20)(H,21,22)/t4-,5-,6-,7?,8?,9?,10?,13?/m1/s1

> <InChIKey>
LGQFYVRMBQZVFL-JUQBTNKFSA-N

> <SMILES>
O=C(O)C1=C[C@@H](O)[C@@H](O)[C@@H](C1)OC2OC(C(O)=O)C(C(C2O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H18O11

> <Major_Isotope_Mass>
350.084911396

> <ALogP>
-3.0819999999999994

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01471

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Shikimic acid

> <Precursor_SMILES>
O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O

> <Precursor_InChI>
InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1

> <Precursor_InChIKey>
JXOHGGNKMLTUBP-HSUXUTPPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
174.0528

$$$$
BTM01472
  CDK     09212211122D

 24 25  0  0  1  0  0  0  0  0999 V2000
    5.8326    5.1571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8377    3.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1394    2.9116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5413    2.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392    3.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9428    2.8945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6410    3.6398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484    1.3937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6520    0.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2505    0.6474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5470    1.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2555   -0.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2583    5.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9594    5.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6602    5.9035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9596    3.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6601    2.9029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496    1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9400    0.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9409   -0.8603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2582    1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5597    0.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500    2.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5470    3.6622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  4 11  1  0  0  0  0 
 10 12  1  1  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H18O11/c14-4-1-3(11(19)20)2-5(15)9(4)23-13-8(18)6(16)7(17)10(24-13)12(21)22/h1,4-10,13-18H,2H2,(H,19,20)(H,21,22)/t4-,5-,6?,7?,8?,9-,10?,13?/m1/s1

> <InChIKey>
LRFATVIMIXIDFM-BTGCDELESA-N

> <SMILES>
O=C(O)C1=C[C@@H](O)[C@@H](OC2OC(C(O)=O)C(C(C2O)O)O)[C@@H](C1)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H18O11

> <Major_Isotope_Mass>
350.084911396

> <ALogP>
-3.0819999999999994

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01472

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Shikimic acid

> <Precursor_SMILES>
O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O

> <Precursor_InChI>
InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1

> <Precursor_InChIKey>
JXOHGGNKMLTUBP-HSUXUTPPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
174.0528

$$$$
BTM01473
  CDK     09212211122D

 24 25  0  0  1  0  0  0  0  0999 V2000
    2.2645    5.7030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660    4.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    5.7115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5710    3.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2734    2.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2784    1.2030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9819    0.4485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5808    0.4573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5858   -1.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8784    1.2116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8734    2.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1797    0.4656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284    5.7132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6295    4.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303    5.7128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6297    3.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3302    2.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3197    1.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6101    0.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6110   -1.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9283    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2298    0.4665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201    2.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2171    3.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  4 11  1  0  0  0  0 
 10 12  1  1  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H18O11/c14-4-1-3(11(19)20)2-5(6(4)15)23-13-9(18)7(16)8(17)10(24-13)12(21)22/h2,4-10,13-18H,1H2,(H,19,20)(H,21,22)/t4-,5-,6+,7?,8?,9?,10?,13?/m1/s1

> <InChIKey>
MTOAOKCVCRCBIY-HMYKZFEMSA-N

> <SMILES>
O=C(O)C1=C[C@@H](OC2OC(C(O)=O)C(C(C2O)O)O)[C@@H](O)[C@@H](C1)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H18O11

> <Major_Isotope_Mass>
350.084911396

> <ALogP>
-3.0819999999999994

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01473

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Shikimic acid

> <Precursor_SMILES>
O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O

> <Precursor_InChI>
InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1

> <Precursor_InChIKey>
JXOHGGNKMLTUBP-HSUXUTPPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
174.0528

$$$$
BTM01474
  CDK     09212211122D

 24 25  0  0  1  0  0  0  0  0999 V2000
    0.9748    1.2218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696    2.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660    3.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3320    3.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3367    4.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384    5.7137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6438    7.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9353    4.9584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2369    5.7039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9306    3.4575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6290    2.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2271    2.7033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5676    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5781    1.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    0.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1680    1.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4650    0.4533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1762    2.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4777    3.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8580    3.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8589    4.9758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8774   -1.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1763   -1.7884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782   -1.7880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  4 11  1  0  0  0  0 
 10 12  1  1  0  0  0 
 13  3  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H18O11/c14-4-1-3(2-5(15)6(4)16)12(22)24-13-9(19)7(17)8(18)10(23-13)11(20)21/h1,4-10,13-19H,2H2,(H,20,21)/t4-,5-,6-,7?,8?,9?,10?,13?/m1/s1

> <InChIKey>
TUYUDWPWRQWHIW-JUQBTNKFSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C2=C[C@@H](O)[C@@H](O)[C@@H](C2)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H18O11

> <Major_Isotope_Mass>
350.084911396

> <ALogP>
-3.2395

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01474

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Shikimic acid

> <Precursor_SMILES>
O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O

> <Precursor_InChI>
InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1

> <Precursor_InChIKey>
JXOHGGNKMLTUBP-HSUXUTPPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
174.0528

$$$$
BTM01475
  CDK     09212211122D

 16 16  0  0  1  0  0  0  0  0999 V2000
    3.8577   -2.6324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8577   -1.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1568   -0.3824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5587   -0.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5592    1.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601    1.8684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2599    3.3684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0394    1.1176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3384    1.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0399   -0.3832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2592   -1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -1.1330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9371   -1.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6379   -0.3828    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6736    0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6019    0.7664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  4 11  1  0  0  0  0 
 10 12  1  1  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H10O8S/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h1,4-6,8-9H,2H2,(H,10,11)(H,12,13,14)/t4-,5-,6-/m1/s1

> <InChIKey>
XXVMMNIWHJCWRV-HSUXUTPPSA-N

> <SMILES>
O=C(O)C1=C[C@@H](O)[C@@H](O)[C@@H](C1)OS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H10O8S

> <Major_Isotope_Mass>
254.00963828

> <ALogP>
-1.4861000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01475

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Shikimic acid

> <Precursor_SMILES>
O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O

> <Precursor_InChI>
InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1

> <Precursor_InChIKey>
JXOHGGNKMLTUBP-HSUXUTPPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
174.0528

$$$$
BTM01476
  CDK     09212211122D

 16 16  0  0  1  0  0  0  0  0999 V2000
   -3.2033    2.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2033    1.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5023    0.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042    0.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9047   -0.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6057   -1.6526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6054   -3.1526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939   -0.9018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9929   -1.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6943    0.5990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6047    1.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9935    1.3488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5910   -1.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2919   -0.9018    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2561    0.2473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3277    0.2473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  4 11  1  0  0  0  0 
 10 12  1  1  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  9  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H10O8S/c8-4-1-3(7(10)11)2-5(9)6(4)15-16(12,13)14/h1,4-6,8-9H,2H2,(H,10,11)(H,12,13,14)/t4-,5-,6-/m1/s1

> <InChIKey>
LFGSLVFHHHMIPV-HSUXUTPPSA-N

> <SMILES>
O=C(O)C1=C[C@@H](O)[C@@H](OS(O)(=O)=O)[C@@H](C1)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H10O8S

> <Major_Isotope_Mass>
254.00963828

> <ALogP>
-1.4861000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01476

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Shikimic acid

> <Precursor_SMILES>
O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O

> <Precursor_InChI>
InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1

> <Precursor_InChIKey>
JXOHGGNKMLTUBP-HSUXUTPPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
174.0528

$$$$
BTM01477
  CDK     09212211122D

 16 16  0  0  1  0  0  0  0  0999 V2000
   -5.1568   -0.3824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8577   -1.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8577   -2.6324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5587   -0.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2592   -1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0399   -0.3832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3390   -1.1330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0394    1.1176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3384    1.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2601    1.8684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5592    1.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2599    3.3684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9371   -1.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6379   -0.3828    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6019    0.7664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6736    0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  4 11  1  0  0  0  0 
 10 12  1  1  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H10O8S/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H,12,13,14)/t4-,5-,6+/m1/s1

> <InChIKey>
OPFOFYBCAALYMM-PBXRRBTRSA-N

> <SMILES>
O=C(O)C1=C[C@@H](OS(O)(=O)=O)[C@@H](O)[C@@H](C1)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H10O8S

> <Major_Isotope_Mass>
254.00963828

> <ALogP>
-1.4861000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01477

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Shikimic acid

> <Precursor_SMILES>
O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O

> <Precursor_InChI>
InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1

> <Precursor_InChIKey>
JXOHGGNKMLTUBP-HSUXUTPPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
174.0528

$$$$
BTM01478
  CDK     09212211122D

 16 16  0  0  1  0  0  0  0  0999 V2000
   -0.9741    4.9871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9741    3.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3250    2.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6235    0.4863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6238   -1.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    1.2371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2221    0.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235    2.7380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6245    3.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227    3.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1702    3.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8712    2.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8712    1.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721    3.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2731    2.7371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  3 10  1  0  0  0  0 
  9 11  1  1  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H13NO6/c11-5-1-4(2-6(12)8(5)15)9(16)10-3-7(13)14/h1,5-6,8,11-12,15H,2-3H2,(H,10,16)(H,13,14)/t5-,6-,8-/m1/s1

> <InChIKey>
QWKRKMXWQWXMTR-ATRFCDNQSA-N

> <SMILES>
O=C(C1=C[C@@H](O)[C@@H](O)[C@@H](C1)O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H13NO6

> <Major_Isotope_Mass>
231.07428713599998

> <ALogP>
-2.2739000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01478

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Shikimic acid

> <Precursor_SMILES>
O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O

> <Precursor_InChI>
InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1

> <Precursor_InChIKey>
JXOHGGNKMLTUBP-HSUXUTPPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
174.0528

$$$$
BTM01479
  CDK     09212211122D

 43 45  0  0  1  0  0  0  0  0999 V2000
    3.8981   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -5.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3000   -6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -7.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5990   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1971   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962   -7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962   -6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7952   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1218   -4.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860   -6.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2240  -14.2597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2186  -12.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5149  -12.0051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9169  -12.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9112  -10.5136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -9.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3112  -10.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092   -9.7547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3183  -12.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244  -12.7814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6291  -12.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6383  -14.2639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  1  0  0  0  0 
 10 11  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  1  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
  9 22  1  1  0  0  0 
  6 23  2  0  0  0  0 
 24 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
  4 25  1  0  0  0  0 
 24 26  1  6  0  0  0 
  2 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 27 30  1  0  0  0  0 
 27 31  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  2  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 17  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 38 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 40 42  1  0  0  0  0 
 35 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C31H48O12/c1-6-31(4,5)30(40)42-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(32)13-19(14-22(33)34)41-29-26(37)24(35)25(36)27(43-29)28(38)39/h7-8,11,15-16,18-21,23-27,29,32,35-37H,6,9-10,12-14H2,1-5H3,(H,33,34)(H,38,39)/t15-,16-,18+,19+,20-,21-,23-,24?,25?,26?,27?,29?/m0/s1

> <InChIKey>
IILZRCXZGVSACZ-RQQQKLTJSA-N

> <SMILES>
O=C(O[C@@H]1[C@H]2C(C=C[C@@H]([C@@H]2CC[C@@H](O)C[C@@H](OC3OC(C(O)=O)C(C(C3O)O)O)CC(=O)O)C)=C[C@@H](C1)C)C(CC)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C31H48O12

> <Major_Isotope_Mass>
612.314576976

> <ALogP>
-1.1899000000000004

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01479

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Simvastatin carboxylic acid

> <Precursor_SMILES>
[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)C(C)(C)CC

> <Precursor_InChI>
InChI=1S/C25H40O6/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29)/t15-,16-,18+,19+,20-,21-,23-/m0/s1

> <Precursor_InChIKey>
XWLXKKNPFMNSFA-HGQWONQESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
436.2824

$$$$
BTM01480
  CDK     09212211122D

 43 45  0  0  1  0  0  0  0  0999 V2000
    3.8981   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -5.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3000   -6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1971   -5.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1971   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7952   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7952   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0942   -6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1218   -4.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860   -6.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9250  -12.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9196  -10.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2159   -9.7551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178   -9.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6122   -8.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0122   -8.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2899   -7.5047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0193   -9.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2747  -10.5314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300  -10.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3393  -12.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  1  0  0  0  0 
 10 11  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  1  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
  9 22  1  1  0  0  0 
  6 23  2  0  0  0  0 
 24 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
  4 25  1  0  0  0  0 
 24 26  1  6  0  0  0 
  2 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 27 30  1  0  0  0  0 
 27 31  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  2  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 14  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 38 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 40 42  1  0  0  0  0 
 35 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C31H48O12/c1-6-31(4,5)30(40)42-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19(13-18(32)14-22(33)34)41-29-26(37)24(35)25(36)27(43-29)28(38)39/h7-8,11,15-16,18-21,23-27,29,32,35-37H,6,9-10,12-14H2,1-5H3,(H,33,34)(H,38,39)/t15-,16-,18+,19+,20-,21-,23-,24?,25?,26?,27?,29?/m0/s1

> <InChIKey>
HWTOZEKDIMREDR-RQQQKLTJSA-N

> <SMILES>
O=C(O[C@@H]1[C@H]2C(C=C[C@@H]([C@@H]2CC[C@@H](OC3OC(C(O)=O)C(C(C3O)O)O)C[C@@H](O)CC(=O)O)C)=C[C@@H](C1)C)C(CC)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C31H48O12

> <Major_Isotope_Mass>
612.3145769759999

> <ALogP>
-1.1899000000000004

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01480

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Simvastatin carboxylic acid

> <Precursor_SMILES>
[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)C(C)(C)CC

> <Precursor_InChI>
InChI=1S/C25H40O6/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29)/t15-,16-,18+,19+,20-,21-,23-/m0/s1

> <Precursor_InChIKey>
XWLXKKNPFMNSFA-HGQWONQESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
436.2824

$$$$
BTM01481
  CDK     09212211122D

 43 45  0  0  1  0  0  0  0  0999 V2000
    3.8981   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -5.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3000   -6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -7.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5990   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1971   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1971   -9.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981  -10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962  -10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1218   -4.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860   -6.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962  -12.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8083  -12.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8140  -14.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5262  -15.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5354  -16.5139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2154  -14.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215  -15.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2084  -12.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9063  -12.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1157  -15.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1211  -16.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4120  -14.2551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  1  0  0  0  0 
 10 11  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  1  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
  9 22  1  1  0  0  0 
  6 23  2  0  0  0  0 
 24 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
  4 25  1  0  0  0  0 
 24 26  1  6  0  0  0 
  2 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 27 30  1  0  0  0  0 
 27 31  1  0  0  0  0 
 32 21  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  1  0  0  0  0 
 32 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 34 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 41 43  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C31H48O12/c1-6-31(4,5)30(40)41-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(32)13-19(33)14-22(34)42-29-26(37)24(35)25(36)27(43-29)28(38)39/h7-8,11,15-16,18-21,23-27,29,32-33,35-37H,6,9-10,12-14H2,1-5H3,(H,38,39)/t15-,16-,18+,19+,20-,21-,23-,24?,25?,26?,27?,29?/m0/s1

> <InChIKey>
PBLYTKVVBICSHZ-RQQQKLTJSA-N

> <SMILES>
O=C(O[C@@H]1[C@H]2C(C=C[C@@H]([C@@H]2CC[C@@H](O)C[C@@H](O)CC(=O)OC3OC(C(O)C(O)C3O)C(O)=O)C)=C[C@@H](C1)C)C(CC)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C31H48O12

> <Major_Isotope_Mass>
612.3145769759999

> <ALogP>
-1.3474000000000004

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01481

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Simvastatin carboxylic acid

> <Precursor_SMILES>
[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)C(C)(C)CC

> <Precursor_InChI>
InChI=1S/C25H40O6/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29)/t15-,16-,18+,19+,20-,21-,23-/m0/s1

> <Precursor_InChIKey>
XWLXKKNPFMNSFA-HGQWONQESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
436.2824

$$$$
BTM01482
  CDK     09212211122D

 35 36  0  0  1  0  0  0  0  0999 V2000
    3.8981   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -5.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3000   -6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -7.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5990   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1971   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962   -7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962   -6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7952   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1218   -4.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860   -6.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981  -10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -9.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0860  -11.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1218   -9.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  1  0  0  0  0 
 10 11  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  1  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
  9 22  1  1  0  0  0 
  6 23  2  0  0  0  0 
 24 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
  4 25  1  0  0  0  0 
 24 26  1  6  0  0  0 
  2 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 27 30  1  0  0  0  0 
 27 31  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  2  0  0  0  0 
 33 35  2  0  0  0  0 
 33 17  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C25H40O9S/c1-6-25(4,5)24(29)33-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(14-22(27)28)34-35(30,31)32/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3,(H,27,28)(H,30,31,32)/t15-,16-,18+,19+,20-,21-,23-/m0/s1

> <InChIKey>
OSIXYYPKWDEIMC-HGQWONQESA-N

> <SMILES>
O=C(O[C@@H]1[C@H]2C(C=C[C@@H]([C@@H]2CC[C@@H](O)C[C@@H](OS(O)(=O)=O)CC(=O)O)C)=C[C@@H](C1)C)C(CC)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C25H40O9S

> <Major_Isotope_Mass>
516.23930386

> <ALogP>
0.4059999999999991

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01482

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Simvastatin carboxylic acid

> <Precursor_SMILES>
[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)C(C)(C)CC

> <Precursor_InChI>
InChI=1S/C25H40O6/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29)/t15-,16-,18+,19+,20-,21-,23-/m0/s1

> <Precursor_InChIKey>
XWLXKKNPFMNSFA-HGQWONQESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
436.2824

$$$$
BTM01483
  CDK     09212211122D

 35 36  0  0  1  0  0  0  0  0999 V2000
    3.8971   -2.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -5.2483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -5.9983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8966   -7.4992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1957   -8.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1952   -9.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8957  -10.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966   -9.7508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5971   -8.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2981   -7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -7.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3000   -6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -7.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8981   -6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1971   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962   -7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962   -6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7952   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975  -10.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -7.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4957   -5.9975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1966   -5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7948   -5.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -1.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860   -4.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1782   -2.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010   -5.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4762   -4.9895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121   -6.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  1  0  0  0  0 
 10 11  1  6  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
  9 22  1  6  0  0  0 
  6 23  2  0  0  0  0 
 24 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
  4 25  1  0  0  0  0 
 24 26  1  1  0  0  0 
  2 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 27 30  1  0  0  0  0 
 27 31  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  2  0  0  0  0 
 33 35  2  0  0  0  0 
 33 14  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C25H40O9S/c1-6-25(4,5)24(29)33-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19(34-35(30,31)32)13-18(26)14-22(27)28/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3,(H,27,28)(H,30,31,32)/t15-,16-,18+,19+,20-,21-,23-/m0/s1

> <InChIKey>
AQWOHBMRMHQHHB-HGQWONQESA-N

> <SMILES>
O=C(O[C@@H]1[C@H]2C(C=C[C@@H]([C@@H]2CC[C@@H](OS(O)(=O)=O)C[C@@H](O)CC(=O)O)C)=C[C@@H](C1)C)C(CC)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C25H40O9S

> <Major_Isotope_Mass>
516.2393038600001

> <ALogP>
0.4059999999999991

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01483

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Simvastatin carboxylic acid

> <Precursor_SMILES>
[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)C(C)(C)CC

> <Precursor_InChI>
InChI=1S/C25H40O6/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29)/t15-,16-,18+,19+,20-,21-,23-/m0/s1

> <Precursor_InChIKey>
XWLXKKNPFMNSFA-HGQWONQESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
436.2824

$$$$
BTM01484
  CDK     09212211122D

 35 36  0  0  1  0  0  0  0  0999 V2000
    3.8981   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -5.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3000   -6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -7.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5990   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1971   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1971   -9.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981  -10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1218   -4.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860   -6.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7952  -14.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7952  -12.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0942  -12.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962  -12.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962  -10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  1  0  0  0  0 
 10 11  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  1  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
  9 21  1  1  0  0  0 
  6 22  2  0  0  0  0 
 23 22  1  0  0  0  0 
 23 24  1  0  0  0  0 
  4 24  1  0  0  0  0 
 23 25  1  6  0  0  0 
  2 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 26 29  1  0  0  0  0 
 26 30  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C27H43NO7/c1-6-27(4,5)26(34)35-22-12-16(2)11-18-8-7-17(3)21(25(18)22)10-9-19(29)13-20(30)14-23(31)28-15-24(32)33/h7-8,11,16-17,19-22,25,29-30H,6,9-10,12-15H2,1-5H3,(H,28,31)(H,32,33)/t16-,17-,19+,20+,21-,22-,25-/m0/s1

> <InChIKey>
FOQQGXVBEOWNTC-VJKSXPNMSA-N

> <SMILES>
O=C(O[C@@H]1[C@H]2C(C=C[C@@H]([C@@H]2CC[C@@H](O)C[C@@H](O)CC(=O)NCC(O)=O)C)=C[C@@H](C1)C)C(CC)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C27H43NO7

> <Major_Isotope_Mass>
493.303952716

> <ALogP>
-0.3817999999999987

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01484

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Simvastatin carboxylic acid

> <Precursor_SMILES>
[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)C(C)(C)CC

> <Precursor_InChI>
InChI=1S/C25H40O6/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29)/t15-,16-,18+,19+,20-,21-,23-/m0/s1

> <Precursor_InChIKey>
XWLXKKNPFMNSFA-HGQWONQESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
436.2824

$$$$
BTM01485
  CDK     09212211122D

 20 19  0  0  0  0  0  0  0  0999 V2000
   19.4856   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 14  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20N2O6/c15-9(13-7-11(17)18)5-3-1-2-4-6-10(16)14-8-12(19)20/h1-8H2,(H,13,15)(H,14,16)(H,17,18)(H,19,20)

> <InChIKey>
QHGMHKBBZONBCP-UHFFFAOYSA-N

> <SMILES>
O=C(O)CNC(=O)CCCCCCC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20N2O6

> <Major_Isotope_Mass>
288.13213636

> <ALogP>
-3.2352000000000007

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01485

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
BTM01336

> <Precursor_SMILES>
O=C(O)CCCCCCC(=O)NCC(O)=O

> <Precursor_InChI>
InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)

> <Precursor_InChIKey>
HXATVKDSYDWTCX-UHFFFAOYSA-N

> <Precursor_ALogP>
-2.398600000000001

> <Precursor_Major_Isotope_Mass>
231.11067264399998

$$$$
BTM01486
  CDK     09212211122D

 20 19  0  0  0  0  0  0  0  0999 V2000
   14.2894   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20N2O6/c15-9(5-3-1-2-4-6-11(17)18)13-7-10(16)14-8-12(19)20/h1-8H2,(H,13,15)(H,14,16)(H,17,18)(H,19,20)

> <InChIKey>
FIFIQHRDOZTWLK-UHFFFAOYSA-N

> <SMILES>
O=C(CNC(=O)CCCCCCC(=O)O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20N2O6

> <Major_Isotope_Mass>
288.13213635999995

> <ALogP>
-3.2352000000000007

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01486

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
BTM01336

> <Precursor_SMILES>
O=C(O)CCCCCCC(=O)NCC(O)=O

> <Precursor_InChI>
InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)

> <Precursor_InChIKey>
HXATVKDSYDWTCX-UHFFFAOYSA-N

> <Precursor_ALogP>
-2.398600000000001

> <Precursor_Major_Isotope_Mass>
231.11067264399998

$$$$
BTM01487
  CDK     09212211122D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.8711    4.0432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5694    4.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5643    6.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2730    4.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782    2.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0183    1.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3199    2.5253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0131    0.2798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3095   -0.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116    0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -0.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9024   -1.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8607    7.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1807    6.2932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4807    7.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4807    8.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7818    9.2797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1807    9.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1857   10.7932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8607    8.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5621    9.2840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7796    6.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0788    7.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7794    4.7930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  9 14  1  0  0  0  0 
 15  3  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H19NO9/c18-9(17-8-4-2-1-3-5-8)6-7-10(19)25-16-13(22)11(20)12(21)14(26-16)15(23)24/h1-5,11-14,16,20-22H,6-7H2,(H,17,18)(H,23,24)

> <InChIKey>
PYTLKVLSTFPBOX-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCC(=O)NC2=CC=CC=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H19NO9

> <Major_Isotope_Mass>
369.10598118800004

> <ALogP>
-0.8009000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01487

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Succinanilic acid

> <Precursor_SMILES>
OC(=O)CCC(=O)NC1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C10H11NO3/c12-9(6-7-10(13)14)11-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)

> <Precursor_InChIKey>
KTFGFGGLCMGYTP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
193.0738

$$$$
BTM01488
  CDK     09212211122D

 18 18  0  0  0  0  0  0  0  0999 V2000
   -4.5464    7.4446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5464    5.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2474    5.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9483    5.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6493    5.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6493    3.6946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6498    5.9446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9488    5.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483    3.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2474    2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5469    3.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474    5.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483    5.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7425    5.9446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4435    5.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4435    3.6946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1445    5.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8454    5.1946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  8 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H14N2O4/c15-10(13-8-12(17)18)6-7-11(16)14-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,15)(H,14,16)(H,17,18)

> <InChIKey>
SWANJZHPYUWPCP-UHFFFAOYSA-N

> <SMILES>
O=C(CCC(=O)NC1=CC=CC=C1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H14N2O4

> <Major_Isotope_Mass>
250.095356928

> <ALogP>
0.16470000000000007

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01488

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Succinanilic acid

> <Precursor_SMILES>
OC(=O)CCC(=O)NC1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C10H11NO3/c12-9(6-7-10(13)14)11-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)

> <Precursor_InChIKey>
KTFGFGGLCMGYTP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
193.0738

$$$$
BTM01489
  CDK     09212211122D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.2633    2.7025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2684    1.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720    0.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701    0.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    1.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1681    0.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4646    1.2204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3401    2.7117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6396    3.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9300    2.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2270    3.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9382    1.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2397    0.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200    0.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209   -1.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394    4.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9383    5.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402    5.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  8  3  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H14O9/c11-3-1-2-4(12)18-10-7(15)5(13)6(14)8(19-10)9(16)17/h3,5-8,10,13-15H,1-2H2,(H,16,17)

> <InChIKey>
KTQBJCKVJOIBQQ-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCC=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H14O9

> <Major_Isotope_Mass>
278.063782028

> <ALogP>
-2.1648000000000005

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01489

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Succinic semialdehyde

> <Precursor_SMILES>
OC(=O)CCC=O

> <Precursor_InChI>
InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)

> <Precursor_InChIKey>
UIUJIQZEACWQSV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
102.0316

$$$$
BTM01490
  CDK     09212211122D

 11 10  0  0  0  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H9NO4/c8-3-1-2-5(9)7-4-6(10)11/h3H,1-2,4H2,(H,7,9)(H,10,11)

> <InChIKey>
COIRPICWXLFBET-UHFFFAOYSA-N

> <SMILES>
O=C(CCC=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H9NO4

> <Major_Isotope_Mass>
159.05315776799998

> <ALogP>
-1.1992000000000007

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01490

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Succinic semialdehyde

> <Precursor_SMILES>
OC(=O)CCC=O

> <Precursor_InChI>
InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)

> <Precursor_InChIKey>
UIUJIQZEACWQSV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
102.0316

$$$$
BTM01491
  CDK     09212211122D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.5741    3.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    5.5334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    3.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -0.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838    5.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    7.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4848    8.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838    8.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8887   10.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    7.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    8.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4827    5.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7819    6.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4825    4.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 12  3  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H18O10/c1-5(14)4-6(15)2-3-7(16)22-13-10(19)8(17)9(18)11(23-13)12(20)21/h8-11,13,17-19H,2-4H2,1H3,(H,20,21)

> <InChIKey>
MQIADUQYKHZZSS-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCC(=O)CC(=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H18O10

> <Major_Isotope_Mass>
334.08999677599996

> <ALogP>
-2.4553000000000007

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01491

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Succinylacetone

> <Precursor_SMILES>
CC(=O)CC(=O)CCC(O)=O

> <Precursor_InChI>
InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11)

> <Precursor_InChIKey>
WYEPBHZLDUPIOD-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
158.0579

$$$$
BTM01492
  CDK     09212211122D

 23 23  0  0  0  0  0  0  0  0999 V2000
    6.4954   -5.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1963   -6.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960   -7.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -5.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976   -3.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    0.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
  8 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H18O10/c1-4(14)7(5(15)2-3-6(16)17)11-9(19)8(18)10(20)12(23-11)13(21)22/h7-12,18-20H,2-3H2,1H3,(H,16,17)(H,21,22)

> <InChIKey>
PXAAKXKLHBVECE-UHFFFAOYSA-N

> <SMILES>
O=C(O)CCC(=O)C(C(=O)C)C1OC(C(O)C(O)C1O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H18O10

> <Major_Isotope_Mass>
334.08999677599996

> <ALogP>
-2.9660999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01492

> <Reaction>
1,3-Dicarbonyl C-glucuronidation

> <Reaction_ID>
BTMR0181

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Succinylacetone

> <Precursor_SMILES>
CC(=O)CC(=O)CCC(O)=O

> <Precursor_InChI>
InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11)

> <Precursor_InChIKey>
WYEPBHZLDUPIOD-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
158.0579

$$$$
BTM01493
  CDK     09212211122D

 15 14  0  0  0  0  0  0  0  0999 V2000
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H13NO5/c1-6(11)4-7(12)2-3-8(13)10-5-9(14)15/h2-5H2,1H3,(H,10,13)(H,14,15)

> <InChIKey>
LTRPXKJLRSQIEU-UHFFFAOYSA-N

> <SMILES>
O=C(CCC(=O)CC(=O)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H13NO5

> <Major_Isotope_Mass>
215.07937251599998

> <ALogP>
-1.4897000000000005

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01493

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Succinylacetone

> <Precursor_SMILES>
CC(=O)CC(=O)CCC(O)=O

> <Precursor_InChI>
InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11)

> <Precursor_InChIKey>
WYEPBHZLDUPIOD-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
158.0579

$$$$
BTM01494
  CDK     09212211122D

 39 42  0  0  1  0  0  0  0  0999 V2000
   -3.7563   -1.3134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8121   -2.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1381   -3.5135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5418   -3.6101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2158   -2.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.5995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6117    3.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    4.5060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9076    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037    6.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616    5.0182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3377    3.8365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1613    3.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5976   -5.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9236   -5.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1939   -5.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9794   -7.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6179    5.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1614    5.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7438    3.5726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1225    6.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652    5.7367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3940    6.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0206    8.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0178    9.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4999    8.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9221   10.0576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5371    7.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9945    7.8815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  0  0  0  0 
  4  5  1  1  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  6 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 10 14  1  0  0  0  0 
 15 14  1  6  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  1  0  0  0 
 18 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 21  1  0  0  0  0 
 21 22  1  6  0  0  0 
 20 23  1  6  0  0  0 
  4 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 23  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  1  0  0  0  0 
 31 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H25N5O14/c26-2-6-13(38-20-11(31)9(29)10(30)14(39-20)19(35)36)12(32)17(37-6)25-4-23-8-15(21-3-22-16(8)25)24-5(18(33)34)1-7(27)28/h3-6,9-14,17,20,26,29-32H,1-2H2,(H,27,28)(H,33,34)(H,35,36)(H,21,22,24)/t5-,6+,9?,10?,11?,12+,13+,14?,17-,20?/m0/s1

> <InChIKey>
AFYHEODTSPQITA-YOPOAWIWSA-N

> <SMILES>
O=C(O)[C@@H](NC1=NC=NC2=C1N=CN2[C@H]3O[C@H](CO)[C@H]([C@H]3O)OC4OC(C(O)=O)C(C(C4O)O)O)CC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H25N5O14

> <Major_Isotope_Mass>
559.1398004800001

> <ALogP>
-3.8958999999999997

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01494

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Succinyladenosine

> <Precursor_SMILES>
OC[C@H]1O[C@@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N[C@@H](CC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C14H17N5O8/c20-2-6-9(23)10(24)13(27-6)19-4-17-8-11(15-3-16-12(8)19)18-5(14(25)26)1-7(21)22/h3-6,9-10,13,20,23-24H,1-2H2,(H,21,22)(H,25,26)(H,15,16,18)/t5-,6+,9+,10+,13-/m0/s1

> <Precursor_InChIKey>
VKGZCEJTCKHMRL-MDBUBQOGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
383.1077

$$$$
BTM01495
  CDK     09212211122D

 39 42  0  0  1  0  0  0  0  0999 V2000
   -3.7563   -1.3134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8121   -2.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1381   -3.5135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5418   -3.6101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2158   -2.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.5995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6117    3.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    4.5060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9076    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037    6.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616    5.0182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3377    3.8365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1613    3.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5976   -5.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9236   -5.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1939   -5.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9794   -7.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660   10.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0336    9.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5325    9.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7657    7.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659    6.5033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8658    5.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3547    5.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1545    4.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0637    6.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5624    6.6802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2546    7.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9508    9.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  0  0  0  0 
  4  5  1  1  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  6 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 10 14  1  0  0  0  0 
 15 14  1  6  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  1  0  0  0 
 18 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 21  1  0  0  0  0 
 21 22  1  6  0  0  0 
 20 23  1  6  0  0  0 
  4 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 22  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  1  0  0  0  0 
 31 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H25N5O14/c26-2-6-9(29)13(38-20-12(32)10(30)11(31)14(39-20)19(35)36)17(37-6)25-4-23-8-15(21-3-22-16(8)25)24-5(18(33)34)1-7(27)28/h3-6,9-14,17,20,26,29-32H,1-2H2,(H,27,28)(H,33,34)(H,35,36)(H,21,22,24)/t5-,6+,9+,10?,11?,12?,13+,14?,17-,20?/m0/s1

> <InChIKey>
CPLWQSXSSIECFA-JQIGUKEISA-N

> <SMILES>
O=C(O)[C@@H](NC1=NC=NC2=C1N=CN2[C@H]3O[C@H](CO)[C@H]([C@H]3OC4OC(C(O)=O)C(C(C4O)O)O)O)CC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H25N5O14

> <Major_Isotope_Mass>
559.13980048

> <ALogP>
-3.8958999999999997

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01495

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Succinyladenosine

> <Precursor_SMILES>
OC[C@H]1O[C@@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N[C@@H](CC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C14H17N5O8/c20-2-6-9(23)10(24)13(27-6)19-4-17-8-11(15-3-16-12(8)19)18-5(14(25)26)1-7(21)22/h3-6,9-10,13,20,23-24H,1-2H2,(H,21,22)(H,25,26)(H,15,16,18)/t5-,6+,9+,10+,13-/m0/s1

> <Precursor_InChIKey>
VKGZCEJTCKHMRL-MDBUBQOGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
383.1077

$$$$
BTM01496
  CDK     09212211122D

 39 42  0  0  1  0  0  0  0  0999 V2000
   -3.7563   -1.3134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8121   -2.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1381   -3.5135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5418   -3.6101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2158   -2.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.5995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6117    3.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    4.5060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9076    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037    6.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616    5.0182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3377    3.8365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1613    3.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5976   -5.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9236   -5.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1939   -5.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9794   -7.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2545    8.0218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0075    7.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1059    5.6914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6620    7.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4142    7.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0477    7.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9496    9.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044    9.8292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2167   10.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229   11.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5639    9.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8130   10.1685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  0  0  0  0 
  4  5  1  1  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  6 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 10 14  1  0  0  0  0 
 15 14  1  6  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  1  0  0  0 
 18 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 21  1  0  0  0  0 
 21 22  1  6  0  0  0 
 20 23  1  6  0  0  0 
  4 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 19  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  1  0  0  0  0 
 31 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H25N5O14/c26-7(27)1-5(18(33)34)24-15-8-16(22-3-21-15)25(4-23-8)17-12(31)9(28)6(38-17)2-37-20-13(32)10(29)11(30)14(39-20)19(35)36/h3-6,9-14,17,20,28-32H,1-2H2,(H,26,27)(H,33,34)(H,35,36)(H,21,22,24)/t5-,6+,9+,10?,11?,12+,13?,14?,17-,20?/m0/s1

> <InChIKey>
PXYHEVATQMXLRA-CPLDQOMUSA-N

> <SMILES>
O=C(O)[C@@H](NC1=NC=NC2=C1N=CN2[C@H]3O[C@H](COC4OC(C(O)=O)C(C(C4O)O)O)[C@H]([C@H]3O)O)CC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H25N5O14

> <Major_Isotope_Mass>
559.13980048

> <ALogP>
-3.8958999999999997

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01496

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Succinyladenosine

> <Precursor_SMILES>
OC[C@H]1O[C@@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N[C@@H](CC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C14H17N5O8/c20-2-6-9(23)10(24)13(27-6)19-4-17-8-11(15-3-16-12(8)19)18-5(14(25)26)1-7(21)22/h3-6,9-10,13,20,23-24H,1-2H2,(H,21,22)(H,25,26)(H,15,16,18)/t5-,6+,9+,10+,13-/m0/s1

> <Precursor_InChIKey>
VKGZCEJTCKHMRL-MDBUBQOGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
383.1077

$$$$
BTM01497
  CDK     09212211122D

 39 42  0  0  1  0  0  0  0  0999 V2000
   -3.7563   -1.3134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8121   -2.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1381   -3.5135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5418   -3.6101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2158   -2.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.5995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6117    3.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    4.5060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9076    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037    6.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616    5.0182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3377    3.8365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1613    3.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5976   -5.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9236   -5.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1939   -5.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9794   -7.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3054   -8.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5939   -7.2074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9233   -7.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9838   -9.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3142  -10.0857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7158  -10.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7817  -11.7034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3660   -9.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0990  -10.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1906   -7.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5192   -7.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1294   -5.6028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  0  0  0  0 
  4  5  1  1  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  6 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 10 14  1  0  0  0  0 
 15 14  1  6  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  1  0  0  0 
 18 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 21  1  0  0  0  0 
 21 22  1  6  0  0  0 
 20 23  1  6  0  0  0 
  4 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 28 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 30 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H25N5O14/c26-2-6-9(28)12(31)17(37-6)25-4-23-8-15(21-3-22-16(8)25)24-5(18(33)34)1-7(27)38-20-13(32)10(29)11(30)14(39-20)19(35)36/h3-6,9-14,17,20,26,28-32H,1-2H2,(H,33,34)(H,35,36)(H,21,22,24)/t5-,6+,9+,10?,11?,12+,13?,14?,17-,20?/m0/s1

> <InChIKey>
TVSGMSIEPMXIMR-CPLDQOMUSA-N

> <SMILES>
O=C(O)[C@@H](NC1=NC=NC2=C1N=CN2[C@H]3O[C@H](CO)[C@H]([C@H]3O)O)CC(=O)OC4OC(C(O)C(O)C4O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H25N5O14

> <Major_Isotope_Mass>
559.13980048

> <ALogP>
-4.053399999999999

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01497

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Succinyladenosine

> <Precursor_SMILES>
OC[C@H]1O[C@@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N[C@@H](CC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C14H17N5O8/c20-2-6-9(23)10(24)13(27-6)19-4-17-8-11(15-3-16-12(8)19)18-5(14(25)26)1-7(21)22/h3-6,9-10,13,20,23-24H,1-2H2,(H,21,22)(H,25,26)(H,15,16,18)/t5-,6+,9+,10+,13-/m0/s1

> <Precursor_InChIKey>
VKGZCEJTCKHMRL-MDBUBQOGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
383.1077

$$$$
BTM01498
  CDK     09212211122D

 39 42  0  0  1  0  0  0  0  0999 V2000
   -5.1381   -3.5135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8121   -2.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7563   -1.3134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5418   -3.6101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2158   -2.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.5995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6117    3.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    4.5060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9076    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037    6.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616    5.0182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3377    3.8365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1613    3.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5976   -5.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9236   -5.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1939   -5.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9794   -7.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0265   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9753    1.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2432    1.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5628    1.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8281    1.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6322   -0.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9629   -1.0836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3461   -1.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4080   -2.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1820    3.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4494    4.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8535    3.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  0  0  0  0 
  4  5  1  1  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  6 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 10 14  1  0  0  0  0 
 15 14  1  6  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  1  0  0  0 
 18 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 21  1  0  0  0  0 
 21 22  1  6  0  0  0 
 20 23  1  6  0  0  0 
  4 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 28  3  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 30 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H25N5O14/c26-2-6-9(29)12(32)17(37-6)25-4-23-8-15(21-3-22-16(8)25)24-5(1-7(27)28)19(36)39-20-13(33)10(30)11(31)14(38-20)18(34)35/h3-6,9-14,17,20,26,29-33H,1-2H2,(H,27,28)(H,34,35)(H,21,22,24)/t5-,6+,9+,10?,11?,12+,13?,14?,17-,20?/m0/s1

> <InChIKey>
VJSBGXCKGXHJRE-CPLDQOMUSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)[C@@H](NC2=NC=NC3=C2N=CN3[C@H]4O[C@H](CO)[C@H]([C@H]4O)O)CC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H25N5O14

> <Major_Isotope_Mass>
559.1398004800001

> <ALogP>
-4.053399999999999

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01498

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Succinyladenosine

> <Precursor_SMILES>
OC[C@H]1O[C@@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N[C@@H](CC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C14H17N5O8/c20-2-6-9(23)10(24)13(27-6)19-4-17-8-11(15-3-16-12(8)19)18-5(14(25)26)1-7(21)22/h3-6,9-10,13,20,23-24H,1-2H2,(H,21,22)(H,25,26)(H,15,16,18)/t5-,6+,9+,10+,13-/m0/s1

> <Precursor_InChIKey>
VKGZCEJTCKHMRL-MDBUBQOGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
383.1077

$$$$
BTM01499
  CDK     09212211122D

 31 33  0  0  1  0  0  0  0  0999 V2000
   -3.7563   -1.3134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8121   -2.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1381   -3.5135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5418   -3.6101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2158   -2.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.5995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6117    3.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    4.5060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9076    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037    6.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616    5.0182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3377    3.8365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1613    3.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5976   -5.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9236   -5.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1939   -5.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9794   -7.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9438    9.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0477    7.6788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6571    6.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5033    8.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  0  0  0  0 
  4  5  1  1  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  6 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 10 14  1  0  0  0  0 
 15 14  1  6  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  1  0  0  0 
 18 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 21  1  0  0  0  0 
 21 22  1  6  0  0  0 
 20 23  1  6  0  0  0 
  4 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  2  0  0  0  0 
 29 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H17N5O11S/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H,26,27,28)/t5-,6+,9+,10+,13-/m0/s1

> <InChIKey>
AGKPPGRGTFBOEC-MDBUBQOGSA-N

> <SMILES>
O=C(O)[C@@H](NC1=NC=NC2=C1N=CN2[C@H]3O[C@H](COS(O)(=O)=O)[C@H]([C@H]3O)O)CC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H17N5O11S

> <Major_Isotope_Mass>
463.064527364

> <ALogP>
-2.299999999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01499

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Succinyladenosine

> <Precursor_SMILES>
OC[C@H]1O[C@@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N[C@@H](CC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C14H17N5O8/c20-2-6-9(23)10(24)13(27-6)19-4-17-8-11(15-3-16-12(8)19)18-5(14(25)26)1-7(21)22/h3-6,9-10,13,20,23-24H,1-2H2,(H,21,22)(H,25,26)(H,15,16,18)/t5-,6+,9+,10+,13-/m0/s1

> <Precursor_InChIKey>
VKGZCEJTCKHMRL-MDBUBQOGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
383.1077

$$$$
BTM01500
  CDK     09212211122D

 31 33  0  0  1  0  0  0  0  0999 V2000
   -3.7563   -1.3134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8121   -2.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1381   -3.5135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5418   -3.6101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2158   -2.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.5995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6117    3.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    4.5060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9076    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037    6.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616    5.0182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3377    3.8365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1613    3.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5976   -5.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9236   -5.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1939   -5.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9794   -7.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4796    8.9808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8920    7.5386    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728    6.3245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2406    8.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  0  0  0  0 
  4  5  1  1  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  6 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 10 14  1  0  0  0  0 
 15 14  1  6  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  1  0  0  0 
 18 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 21  1  0  0  0  0 
 21 22  1  6  0  0  0 
 20 23  1  6  0  0  0 
  4 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  2  0  0  0  0 
 29 23  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H17N5O11S/c20-2-6-10(30-31(26,27)28)9(23)13(29-6)19-4-17-8-11(15-3-16-12(8)19)18-5(14(24)25)1-7(21)22/h3-6,9-10,13,20,23H,1-2H2,(H,21,22)(H,24,25)(H,15,16,18)(H,26,27,28)/t5-,6+,9+,10+,13-/m0/s1

> <InChIKey>
LNJNLPOCVGRJOV-MDBUBQOGSA-N

> <SMILES>
O=C(O)[C@@H](NC1=NC=NC2=C1N=CN2[C@H]3O[C@H](CO)[C@H]([C@H]3O)OS(O)(=O)=O)CC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H17N5O11S

> <Major_Isotope_Mass>
463.064527364

> <ALogP>
-2.299999999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01500

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Succinyladenosine

> <Precursor_SMILES>
OC[C@H]1O[C@@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N[C@@H](CC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C14H17N5O8/c20-2-6-9(23)10(24)13(27-6)19-4-17-8-11(15-3-16-12(8)19)18-5(14(25)26)1-7(21)22/h3-6,9-10,13,20,23-24H,1-2H2,(H,21,22)(H,25,26)(H,15,16,18)/t5-,6+,9+,10+,13-/m0/s1

> <Precursor_InChIKey>
VKGZCEJTCKHMRL-MDBUBQOGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
383.1077

$$$$
BTM01501
  CDK     09212211122D

 31 33  0  0  1  0  0  0  0  0999 V2000
   -3.7563   -1.3134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8121   -2.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1381   -3.5135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5418   -3.6101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2158   -2.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.5995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6117    3.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    4.5060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9076    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037    6.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616    5.0182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3377    3.8365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1613    3.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5976   -5.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9236   -5.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1939   -5.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9794   -7.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711    6.4851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8658    5.2129    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9806    6.2164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476    4.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  0  0  0  0 
  4  5  1  1  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  6 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 10 14  1  0  0  0  0 
 15 14  1  6  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  1  0  0  0 
 18 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 21  1  0  0  0  0 
 21 22  1  6  0  0  0 
 20 23  1  6  0  0  0 
  4 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  2  0  0  0  0 
 29 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H17N5O11S/c20-2-6-9(23)10(30-31(26,27)28)13(29-6)19-4-17-8-11(15-3-16-12(8)19)18-5(14(24)25)1-7(21)22/h3-6,9-10,13,20,23H,1-2H2,(H,21,22)(H,24,25)(H,15,16,18)(H,26,27,28)/t5-,6+,9+,10+,13-/m0/s1

> <InChIKey>
REUQQBFGCKXZGA-MDBUBQOGSA-N

> <SMILES>
O=C(O)[C@@H](NC1=NC=NC2=C1N=CN2[C@H]3O[C@H](CO)[C@H]([C@H]3OS(O)(=O)=O)O)CC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H17N5O11S

> <Major_Isotope_Mass>
463.064527364

> <ALogP>
-2.299999999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01501

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Succinyladenosine

> <Precursor_SMILES>
OC[C@H]1O[C@@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N[C@@H](CC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C14H17N5O8/c20-2-6-9(23)10(24)13(27-6)19-4-17-8-11(15-3-16-12(8)19)18-5(14(25)26)1-7(21)22/h3-6,9-10,13,20,23-24H,1-2H2,(H,21,22)(H,25,26)(H,15,16,18)/t5-,6+,9+,10+,13-/m0/s1

> <Precursor_InChIKey>
VKGZCEJTCKHMRL-MDBUBQOGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
383.1077

$$$$
BTM01502
  CDK     09212211122D

 31 33  0  0  1  0  0  0  0  0999 V2000
   -3.7563   -1.3134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8121   -2.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1381   -3.5135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5418   -3.6101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2158   -2.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.5995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6117    3.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    4.5060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9076    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037    6.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616    5.0182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3377    3.8365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1613    3.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5976   -5.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9236   -5.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1939   -5.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6873  -10.2105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3612   -9.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0910  -10.3072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3054   -8.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9794   -7.3092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  0  0  0  0 
  4  5  1  1  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  6 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 10 14  1  0  0  0  0 
 15 14  1  6  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  1  0  0  0 
 18 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 21  1  0  0  0  0 
 21 22  1  6  0  0  0 
 20 23  1  6  0  0  0 
  4 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H20N6O9/c23-3-7-11(27)12(28)15(31-7)22-5-20-10-13(18-4-19-14(10)22)21-6(16(29)30)1-8(24)17-2-9(25)26/h4-7,11-12,15,23,27-28H,1-3H2,(H,17,24)(H,25,26)(H,29,30)(H,18,19,21)/t6-,7+,11+,12+,15-/m0/s1

> <InChIKey>
CRJVEUIETVRZHG-KTCFJVLFSA-N

> <SMILES>
O=C(O)[C@@H](NC1=NC=NC2=C1N=CN2[C@H]3O[C@H](CO)[C@H]([C@H]3O)O)CC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H20N6O9

> <Major_Isotope_Mass>
440.12917622

> <ALogP>
-3.0877999999999983

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01502

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Succinyladenosine

> <Precursor_SMILES>
OC[C@H]1O[C@@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N[C@@H](CC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C14H17N5O8/c20-2-6-9(23)10(24)13(27-6)19-4-17-8-11(15-3-16-12(8)19)18-5(14(25)26)1-7(21)22/h3-6,9-10,13,20,23-24H,1-2H2,(H,21,22)(H,25,26)(H,15,16,18)/t5-,6+,9+,10+,13-/m0/s1

> <Precursor_InChIKey>
VKGZCEJTCKHMRL-MDBUBQOGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
383.1077

$$$$
BTM01503
  CDK     09212211122D

 31 33  0  0  1  0  0  0  0  0999 V2000
   -1.3274   -5.9069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5976   -5.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5418   -3.6101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2158   -2.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.5995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6117    3.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    4.5060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9076    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037    6.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616    5.0182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3377    3.8365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1613    3.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8121   -2.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1381   -3.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4083   -2.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1939   -5.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3612   -9.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3054   -8.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5757   -7.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9794   -7.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9236   -5.8103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  0  0  0  0 
  3  4  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
  9 13  1  0  0  0  0 
 14 13  1  6  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 17 18  1  0  0  0  0 
 16 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  6  0  0  0 
 19 22  1  6  0  0  0 
  3 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H20N6O9/c23-3-7-11(28)12(29)16(31-7)22-5-20-10-13(18-4-19-14(10)22)21-6(1-8(24)25)15(30)17-2-9(26)27/h4-7,11-12,16,23,28-29H,1-3H2,(H,17,30)(H,24,25)(H,26,27)(H,18,19,21)/t6-,7+,11+,12+,16-/m0/s1

> <InChIKey>
MUBCBJLFJFMFBV-MURZDABVSA-N

> <SMILES>
O=C([C@@H](NC1=NC=NC2=C1N=CN2[C@H]3O[C@H](CO)[C@H]([C@H]3O)O)CC(=O)O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H20N6O9

> <Major_Isotope_Mass>
440.12917622

> <ALogP>
-3.0877999999999983

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01503

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Succinyladenosine

> <Precursor_SMILES>
OC[C@H]1O[C@@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N[C@@H](CC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C14H17N5O8/c20-2-6-9(23)10(24)13(27-6)19-4-17-8-11(15-3-16-12(8)19)18-5(14(25)26)1-7(21)22/h3-6,9-10,13,20,23-24H,1-2H2,(H,21,22)(H,25,26)(H,15,16,18)/t5-,6+,9+,10+,13-/m0/s1

> <Precursor_InChIKey>
VKGZCEJTCKHMRL-MDBUBQOGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
383.1077

$$$$
BTM01504
  CDK     09212211122D

 35 37  0  0  1  0  0  0  0  0999 V2000
    6.2929   -0.5705    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8261   -0.2565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8201   -1.3702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2817   -2.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523   -1.0568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3474   -2.1703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8907    0.3704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4239    0.6844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0375    2.1117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1896    3.6083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6544    3.9112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2683    5.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7605    5.4326    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044    2.6122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4046    1.5038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7162    0.0365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8961    2.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304    2.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8975    3.8454    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8967    1.4841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3645    1.1707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3694    2.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8363    1.9707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8114    4.6735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8024    3.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2592    2.1348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3367    3.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3270    2.7720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8413    3.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3873    4.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9218    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4131    5.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9608    7.0596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8828    5.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8946    6.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  9  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 12 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  1  0  0  0 
 14 17  1  6  0  0  0 
  9 18  1  6  0  0  0 
 18 19  1  0  0  0  0 
  7 20  1  0  0  0  0 
 21 20  1  0  0  0  0 
  2 21  1  0  0  0  0 
 21 22  1  6  0  0  0 
 22 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 23  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H27Cl3O14/c19-1-4-7(22)14(28)18(3-20,34-4)35-17-11(26)8(23)6(21)5(32-17)2-31-16-12(27)9(24)10(25)13(33-16)15(29)30/h4-14,16-17,22-28H,1-3H2,(H,29,30)/t4-,5-,6+,7-,8+,9?,10?,11-,12?,13?,14+,16?,17-,18+/m1/s1

> <InChIKey>
XAAARHIIWFZOEA-NVRNQFSQSA-N

> <SMILES>
Cl[C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@]2(O[C@H](CCl)[C@H]([C@@H]2O)O)CCl)O[C@@H]1COC3OC(C(O)=O)C(C(C3O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H27Cl3O14

> <Major_Isotope_Mass>
572.046638584

> <ALogP>
-2.3414

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01504

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Sucralose

> <Precursor_SMILES>
OC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl

> <Precursor_InChI>
InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1

> <Precursor_InChIKey>
BAQAVOSOZGMPRM-QBMZZYIRSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
396.0145

$$$$
BTM01505
  CDK     09212211122D

 35 37  0  0  1  0  0  0  0  0999 V2000
    8.5837   -2.4867    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1169   -2.1727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1109   -3.2864    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5726   -4.7136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6432   -2.9729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6382   -4.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815   -1.5457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7147   -1.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533    0.1955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1012    1.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6364    1.9951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0226    3.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696    3.5164    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1136    0.6960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8862   -0.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5746   -1.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6053    0.5386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7213    0.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1883    1.9293    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1876   -0.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6553   -0.7455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6603    0.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1271    0.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487   -6.0193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442   -4.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469   -4.4837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9308   -3.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261   -2.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2148   -0.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6960   -0.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5831    0.2160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3084   -2.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7991   -2.5557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4120   -3.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0130   -4.9724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  9  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 12 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  1  0  0  0 
 14 17  1  6  0  0  0 
  9 18  1  6  0  0  0 
 18 19  1  0  0  0  0 
  7 20  1  0  0  0  0 
 21 20  1  0  0  0  0 
  2 21  1  0  0  0  0 
 21 22  1  6  0  0  0 
 22 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 17  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H27Cl3O14/c19-1-4-12(32-16-11(27)8(24)9(25)13(33-16)15(29)30)14(28)18(3-20,34-4)35-17-10(26)7(23)6(21)5(2-22)31-17/h4-14,16-17,22-28H,1-3H2,(H,29,30)/t4-,5-,6+,7+,8?,9?,10-,11?,12-,13?,14+,16?,17-,18+/m1/s1

> <InChIKey>
RQNNGKAGGCBBCF-FDJJLXRDSA-N

> <SMILES>
Cl[C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@]2(O[C@H](CCl)[C@H]([C@@H]2O)OC3OC(C(O)=O)C(C(C3O)O)O)CCl)O[C@@H]1CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H27Cl3O14

> <Major_Isotope_Mass>
572.0466385839999

> <ALogP>
-2.3414

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01505

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Sucralose

> <Precursor_SMILES>
OC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl

> <Precursor_InChI>
InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1

> <Precursor_InChIKey>
BAQAVOSOZGMPRM-QBMZZYIRSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
396.0145

$$$$
BTM01506
  CDK     09212211122D

 35 37  0  0  1  0  0  0  0  0999 V2000
    8.5827   -2.6089    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1159   -2.2949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1098   -3.4086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5715   -4.8358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6421   -3.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6371   -4.2087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1804   -1.6679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7137   -1.3539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2522    0.0734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1001    1.5699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6354    1.8729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0215    3.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4707    3.3942    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146    0.5739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8851   -0.5345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5736   -2.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6063    0.4164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7202    0.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1872    1.8071    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1865   -0.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6542   -0.8677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6592    0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1261   -0.0676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9533   -1.3637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5252   -0.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2083    0.5611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4139   -1.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9849   -1.4539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8529   -2.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675   -3.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0566   -4.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6181   -4.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396   -5.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7284   -3.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1577   -3.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  9  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 12 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  1  0  0  0 
 14 17  1  6  0  0  0 
  9 18  1  6  0  0  0 
 18 19  1  0  0  0  0 
  7 20  1  0  0  0  0 
 21 20  1  0  0  0  0 
  2 21  1  0  0  0  0 
 21 22  1  6  0  0  0 
 22 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 16  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H27Cl3O14/c19-1-4-7(23)14(33-16-12(28)9(25)10(26)13(32-16)15(29)30)18(3-20,34-4)35-17-11(27)8(24)6(21)5(2-22)31-17/h4-14,16-17,22-28H,1-3H2,(H,29,30)/t4-,5-,6+,7-,8+,9?,10?,11-,12?,13?,14+,16?,17-,18+/m1/s1

> <InChIKey>
KSXCMKREEOOWGN-NVRNQFSQSA-N

> <SMILES>
Cl[C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@]2(O[C@H](CCl)[C@H]([C@@H]2OC3OC(C(O)=O)C(C(C3O)O)O)O)CCl)O[C@@H]1CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H27Cl3O14

> <Major_Isotope_Mass>
572.046638584

> <ALogP>
-2.3414

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01506

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Sucralose

> <Precursor_SMILES>
OC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl

> <Precursor_InChI>
InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1

> <Precursor_InChIKey>
BAQAVOSOZGMPRM-QBMZZYIRSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
396.0145

$$$$
BTM01507
  CDK     09212211122D

 35 37  0  0  1  0  0  0  0  0999 V2000
    5.1905    6.2845    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8938    5.5304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8983    4.0296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1998    3.2839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998    4.0202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0031    3.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983    4.0121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4174    5.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7051    4.2564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0799    4.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2869    3.9659    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3865    2.7906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9012    2.6428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1450    1.3473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3846    1.6709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4192    5.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    6.5965    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2953    5.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5923    6.2761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5872    7.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8836    8.5306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1260    1.0654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8217    1.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8111    3.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5280    1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2229    1.7881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9081    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9183   -0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250   -1.2207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2589   -2.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5383   -0.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8445   -1.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  9  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 12 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  1  0  0  0 
 14 17  1  6  0  0  0 
  9 18  1  6  0  0  0 
 18 19  1  0  0  0  0 
  7 20  1  0  0  0  0 
 21 20  1  0  0  0  0 
  2 21  1  0  0  0  0 
 21 22  1  6  0  0  0 
 22 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29  6  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H27Cl3O14/c19-1-4-7(23)14(28)18(3-20,34-4)35-17-13(8(24)6(21)5(2-22)31-17)33-16-11(27)9(25)10(26)12(32-16)15(29)30/h4-14,16-17,22-28H,1-3H2,(H,29,30)/t4-,5-,6+,7-,8+,9?,10?,11?,12?,13-,14+,16?,17-,18+/m1/s1

> <InChIKey>
ITJIGJBVIKKIGM-NGAHLQFXSA-N

> <SMILES>
Cl[C@@H]1[C@H](O)[C@@H](OC2OC(C(O)=O)C(C(C2O)O)O)[C@@H](O[C@@]3(O[C@H](CCl)[C@H]([C@@H]3O)O)CCl)O[C@@H]1CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H27Cl3O14

> <Major_Isotope_Mass>
572.0466385839999

> <ALogP>
-2.3414

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01507

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Sucralose

> <Precursor_SMILES>
OC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl

> <Precursor_InChI>
InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1

> <Precursor_InChIKey>
BAQAVOSOZGMPRM-QBMZZYIRSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
396.0145

$$$$
BTM01508
  CDK     09212211122D

 35 37  0  0  1  0  0  0  0  0999 V2000
    4.4437    7.3595    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1471    6.6053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1518    5.1044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4534    4.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8549    4.3491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8603    2.8491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5533    5.0946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7433    4.3404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0448    5.0861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1640    6.0911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4517    5.3301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8265    5.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0334    5.0391    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1328    3.8643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6475    3.7167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8911    2.4214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1307    2.7444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1659    6.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792    7.6705    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5486    6.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455    7.3508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8401    8.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364    9.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492   -1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494   -0.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5505    0.5904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1486    0.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1491    2.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586    2.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7490    2.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0485    2.8632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7472    0.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0437   -0.1635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4390   -0.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4349   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  9  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 12 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  1  0  0  0 
 14 17  1  6  0  0  0 
  9 18  1  6  0  0  0 
 18 19  1  0  0  0  0 
  7 20  1  0  0  0  0 
 21 20  1  0  0  0  0 
  2 21  1  0  0  0  0 
 21 22  1  6  0  0  0 
 22 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29  4  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H27Cl3O14/c19-1-4-7(23)14(28)18(3-20,34-4)35-17-11(27)12(6(21)5(2-22)31-17)32-16-10(26)8(24)9(25)13(33-16)15(29)30/h4-14,16-17,22-28H,1-3H2,(H,29,30)/t4-,5-,6+,7-,8?,9?,10?,11-,12+,13?,14+,16?,17-,18+/m1/s1

> <InChIKey>
QRMDLHIDDLBADR-FBDQDWKASA-N

> <SMILES>
Cl[C@@H]1[C@H](OC2OC(C(O)=O)C(C(C2O)O)O)[C@@H](O)[C@@H](O[C@@]3(O[C@H](CCl)[C@H]([C@@H]3O)O)CCl)O[C@@H]1CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H27Cl3O14

> <Major_Isotope_Mass>
572.046638584

> <ALogP>
-2.3414

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01508

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Sucralose

> <Precursor_SMILES>
OC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl

> <Precursor_InChI>
InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1

> <Precursor_InChIKey>
BAQAVOSOZGMPRM-QBMZZYIRSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
396.0145

$$$$
BTM01509
  CDK     09212211122D

 27 28  0  0  1  0  0  0  0  0999 V2000
   -2.8239    2.6691    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3967    3.1305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0823    4.5980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1957    5.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456    5.0604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6591    6.5273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4590    4.0553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8863    4.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995    3.5114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8795    2.2914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2995    2.7614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5154    1.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8841    2.4969    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2995    4.2614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8795    4.7214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4157    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5126    5.1436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8823    2.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906    1.0424    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1446    2.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833    2.1254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5968    0.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0239    0.1966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7646   -1.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375   -1.2703    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1304   -2.7559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8384   -1.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  9  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 12 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  1  0  0  0 
 14 17  1  6  0  0  0 
  9 18  1  6  0  0  0 
 18 19  1  0  0  0  0 
  7 20  1  0  0  0  0 
 21 20  1  0  0  0  0 
  2 21  1  0  0  0  0 
 21 22  1  6  0  0  0 
 22 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  2  0  0  0  0 
 25 23  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H19Cl3O11S/c13-1-4-7(16)10(19)12(3-14,25-4)26-11-9(18)8(17)6(15)5(24-11)2-23-27(20,21)22/h4-11,16-19H,1-3H2,(H,20,21,22)/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1

> <InChIKey>
NKUKUKZNAGDFPD-QBMZZYIRSA-N

> <SMILES>
Cl[C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@]2(O[C@H](CCl)[C@H]([C@@H]2O)O)CCl)O[C@@H]1COS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H19Cl3O11S

> <Major_Isotope_Mass>
475.971365468

> <ALogP>
-0.7455000000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01509

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Sucralose

> <Precursor_SMILES>
OC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl

> <Precursor_InChI>
InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1

> <Precursor_InChIKey>
BAQAVOSOZGMPRM-QBMZZYIRSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
396.0145

$$$$
BTM01510
  CDK     09212211122D

 27 28  0  0  1  0  0  0  0  0999 V2000
   -4.4578    3.0395    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9910    2.7255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9850    3.8392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4466    5.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172    3.5257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4877    4.6393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0556    2.0985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4112    1.7845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726    0.3572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0247   -1.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4895   -1.4423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1033   -2.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5955   -2.9636    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2395   -0.1433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2397    0.9651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5513    2.4324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7312    0.0142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046    0.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624   -1.3765    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616    0.9848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5294    1.2983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5343    0.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    0.4982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1051   -1.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6134   -1.1989    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -1.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0275   -2.6407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  9  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 12 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  1  0  0  0 
 14 17  1  6  0  0  0 
  9 18  1  6  0  0  0 
 18 19  1  0  0  0  0 
  7 20  1  0  0  0  0 
 21 20  1  0  0  0  0 
  2 21  1  0  0  0  0 
 21 22  1  6  0  0  0 
 22 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  2  0  0  0  0 
 25 17  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H19Cl3O11S/c13-1-4-9(26-27(20,21)22)10(19)12(3-14,24-4)25-11-8(18)7(17)6(15)5(2-16)23-11/h4-11,16-19H,1-3H2,(H,20,21,22)/t4-,5-,6+,7+,8-,9-,10+,11-,12+/m1/s1

> <InChIKey>
WHCIVFKWHUSQBF-QZUDCSBFSA-N

> <SMILES>
Cl[C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@]2(O[C@H](CCl)[C@H]([C@@H]2O)OS(O)(=O)=O)CCl)O[C@@H]1CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H19Cl3O11S

> <Major_Isotope_Mass>
475.971365468

> <ALogP>
-0.7455000000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01510

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Sucralose

> <Precursor_SMILES>
OC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl

> <Precursor_InChI>
InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1

> <Precursor_InChIKey>
BAQAVOSOZGMPRM-QBMZZYIRSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
396.0145

$$$$
BTM01511
  CDK     09212211122D

 27 28  0  0  1  0  0  0  0  0999 V2000
    8.0461   -2.0623    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5793   -1.7483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5733   -2.8620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0349   -4.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1055   -2.5486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1006   -3.6621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439   -1.1214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1771   -0.8074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7157    0.6199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5636    2.1165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988    2.4194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5151    3.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0073    3.9408    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512    1.1204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3486    0.0120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0370   -1.4553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429    0.9629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1836    0.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    2.3536    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6499   -0.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1177   -0.3211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1226    0.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5895    0.4789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7011   -3.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895   -1.9191    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986   -0.4337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8886   -1.8670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  9  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 12 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  1  0  0  0 
 14 17  1  6  0  0  0 
  9 18  1  6  0  0  0 
 18 19  1  0  0  0  0 
  7 20  1  0  0  0  0 
 21 20  1  0  0  0  0 
  2 21  1  0  0  0  0 
 21 22  1  6  0  0  0 
 22 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  2  0  0  0  0 
 25 16  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H19Cl3O11S/c13-1-4-7(17)10(26-27(20,21)22)12(3-14,24-4)25-11-9(19)8(18)6(15)5(2-16)23-11/h4-11,16-19H,1-3H2,(H,20,21,22)/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1

> <InChIKey>
LLQGWHLOKVTJIL-QBMZZYIRSA-N

> <SMILES>
Cl[C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@]2(O[C@H](CCl)[C@H]([C@@H]2OS(O)(=O)=O)O)CCl)O[C@@H]1CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H19Cl3O11S

> <Major_Isotope_Mass>
475.971365468

> <ALogP>
-0.7455000000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01511

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Sucralose

> <Precursor_SMILES>
OC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl

> <Precursor_InChI>
InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1

> <Precursor_InChIKey>
BAQAVOSOZGMPRM-QBMZZYIRSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
396.0145

$$$$
BTM01512
  CDK     09212211122D

 27 28  0  0  1  0  0  0  0  0999 V2000
   -3.9447    0.4301    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4779    0.1161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4719    1.2298    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9335    2.6570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041    0.9164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0008    2.0299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4575   -0.5108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9243   -0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3857   -2.2521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5378   -3.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0026   -4.0516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6165   -5.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1087   -5.5730    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7526   -2.7526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7528   -1.6442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0644   -0.1769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2443   -2.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178   -2.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507   -3.9858    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5485   -1.6245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0163   -1.3111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0212   -2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4881   -2.1111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5439    4.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5389    3.4570    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832    4.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863    2.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  9  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 12 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  1  0  0  0 
 14 17  1  6  0  0  0 
  9 18  1  6  0  0  0 
 18 19  1  0  0  0  0 
  7 20  1  0  0  0  0 
 21 20  1  0  0  0  0 
  2 21  1  0  0  0  0 
 21 22  1  6  0  0  0 
 22 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  2  0  0  0  0 
 25  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H19Cl3O11S/c13-1-4-7(17)10(19)12(3-14,24-4)25-11-9(26-27(20,21)22)8(18)6(15)5(2-16)23-11/h4-11,16-19H,1-3H2,(H,20,21,22)/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1

> <InChIKey>
YCFGSUYQFZNOIK-QBMZZYIRSA-N

> <SMILES>
Cl[C@@H]1[C@H](O)[C@@H](OS(O)(=O)=O)[C@@H](O[C@@]2(O[C@H](CCl)[C@H]([C@@H]2O)O)CCl)O[C@@H]1CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H19Cl3O11S

> <Major_Isotope_Mass>
475.97136546800004

> <ALogP>
-0.7455000000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01512

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Sucralose

> <Precursor_SMILES>
OC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl

> <Precursor_InChI>
InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1

> <Precursor_InChIKey>
BAQAVOSOZGMPRM-QBMZZYIRSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
396.0145

$$$$
BTM01513
  CDK     09212211122D

 27 28  0  0  1  0  0  0  0  0999 V2000
   -1.4774    2.2409    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0106    1.9269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9955    3.0406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5338    4.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4632    2.7271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4682    3.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248    1.2999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3916    0.9859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8531   -0.4414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0052   -1.9379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4699   -2.2409    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0838   -3.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5760   -3.7623    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2199   -0.9419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2202    0.1665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5317    1.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7116   -0.7844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3851   -0.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9181   -2.1751    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9188    0.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4511    0.4997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5539   -0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208   -0.3004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3947    6.2087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9330    4.7815    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4187    4.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873    3.2825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  9  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 12 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  1  0  0  0 
 14 17  1  6  0  0  0 
  9 18  1  6  0  0  0 
 18 19  1  0  0  0  0 
  7 20  1  0  0  0  0 
 21 20  1  0  0  0  0 
  2 21  1  0  0  0  0 
 21 22  1  6  0  0  0 
 22 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  2  0  0  0  0 
 25  4  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H19Cl3O11S/c13-1-4-7(17)10(19)12(3-14,24-4)25-11-8(18)9(26-27(20,21)22)6(15)5(2-16)23-11/h4-11,16-19H,1-3H2,(H,20,21,22)/t4-,5-,6+,7-,8-,9+,10+,11-,12+/m1/s1

> <InChIKey>
XMXGBLQMOHGUMA-YVLHYAFWSA-N

> <SMILES>
Cl[C@@H]1[C@H](OS(O)(=O)=O)[C@@H](O)[C@@H](O[C@@]2(O[C@H](CCl)[C@H]([C@@H]2O)O)CCl)O[C@@H]1CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H19Cl3O11S

> <Major_Isotope_Mass>
475.97136546800004

> <ALogP>
-0.7455000000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01513

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Sucralose

> <Precursor_SMILES>
OC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl

> <Precursor_InChI>
InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1

> <Precursor_InChIKey>
BAQAVOSOZGMPRM-QBMZZYIRSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
396.0145

$$$$
BTM01514
  CDK     09212211122D

 42 43  0  0  1  0  0  0  0  0999 V2000
    8.9380    2.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2524    3.7068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1390    4.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6802    4.1692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9938    5.6361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7936    3.1640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2209    3.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3341    2.6202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2141    1.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6341    1.8702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8501    0.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2187    1.6057    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.6341    3.3702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2141    3.8302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7503    5.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8473    4.2524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2170    1.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5252    0.1512    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.4792    1.6965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0514    1.2341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7378   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3107   -0.6946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5107    1.7778    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3975    2.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9702    2.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8570    3.3271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    2.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1157    1.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164    3.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1108    3.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2241    4.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9101    5.8816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6513    3.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7646    4.9587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653    2.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6562    0.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7694   -0.1504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2289    0.3935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149   -1.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4876   -1.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1736   -3.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3744   -0.5293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  6  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  8  7  1  1  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 11 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  8 14  1  0  0  0  0 
 14 15  1  1  0  0  0 
 13 16  1  6  0  0  0 
  8 17  1  6  0  0  0 
 17 18  1  0  0  0  0 
  6 19  1  0  0  0  0 
 20 19  1  0  0  0  0 
  1 20  1  0  0  0  0 
 20 21  1  6  0  0  0 
 21 22  1  0  0  0  0 
  1 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  2  0  0  0  0 
 25 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 40 42  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H35Cl2N3O14S/c23-3-10-14(32)18(35)22(7-24,40-10)41-21-16(34)15(33)17(11(5-28)39-21)42-6-9(19(36)26-4-13(30)31)27-12(29)2-1-8(25)20(37)38/h8-11,14-18,21,28,32-35H,1-7,25H2,(H,26,36)(H,27,29)(H,30,31)(H,37,38)/t8?,9?,10-,11-,14-,15-,16-,17?,18+,21-,22+/m1/s1

> <InChIKey>
WHOOHWOSISLCSV-NRGDOWLHSA-N

> <SMILES>
C1([C@H](O)[C@@H](O)[C@@H](O[C@@]2(O[C@H](CCl)[C@H]([C@@H]2O)O)CCl)O[C@@H]1CO)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H35Cl2N3O14S

> <Major_Isotope_Mass>
667.1216791600001

> <ALogP>
-4.107100000000003

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01514

> <Reaction>
GSH-conjugation of organohalide

> <Reaction_ID>
BTMR0224

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Sucralose

> <Precursor_SMILES>
OC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl

> <Precursor_InChI>
InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1

> <Precursor_InChIKey>
BAQAVOSOZGMPRM-QBMZZYIRSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
396.0145

$$$$
BTM01515
  CDK     09212211122D

 42 43  0  0  1  0  0  0  0  0999 V2000
    8.6078    5.1321    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6025    4.0188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0640    2.5907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5308    2.2769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0586    1.4764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5205    0.0492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5918    1.7901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5865    0.6769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1197    0.9909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7476    1.6074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7529    0.4904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7393    0.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6177   -0.5728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5029   -0.8086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9626   -0.4970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0775   -1.5005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934   -2.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5867    2.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1304    3.2183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1357    4.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6738    5.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6788    6.8733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858    3.5335    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1178    3.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1168    4.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3511    4.0341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3521    5.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8851    6.5767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8201    4.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8211    5.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2890    5.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7560    4.2265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2900    6.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7580    6.4608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8230    8.1945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839    5.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0518    6.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4171    6.8850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499    8.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9511    9.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4840   10.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4190    9.1194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  9  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 12 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  1  0  0  0 
 14 17  1  6  0  0  0 
  9 18  1  6  0  0  0 
  7 19  1  0  0  0  0 
 20 19  1  0  0  0  0 
  2 20  1  0  0  0  0 
 20 21  1  6  0  0  0 
 21 22  1  0  0  0  0 
 18 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  2  0  0  0  0 
 25 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 40 42  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H35Cl2N3O14S/c23-3-10-15(32)18(35)22(40-10,41-21-17(34)16(33)14(24)11(5-28)39-21)7-42-6-9(19(36)26-4-13(30)31)27-12(29)2-1-8(25)20(37)38/h8-11,14-18,21,28,32-35H,1-7,25H2,(H,26,36)(H,27,29)(H,30,31)(H,37,38)/t8?,9?,10-,11-,14+,15-,16+,17-,18+,21-,22+/m1/s1

> <InChIKey>
NXAGTHFQZQVJLH-OWUHFHFFSA-N

> <SMILES>
Cl[C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@]2(O[C@H](CCl)[C@H]([C@@H]2O)O)CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)O[C@@H]1CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H35Cl2N3O14S

> <Major_Isotope_Mass>
667.12167916

> <ALogP>
-4.107100000000003

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01515

> <Reaction>
GSH-conjugation of organohalide

> <Reaction_ID>
BTMR0224

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Sucralose

> <Precursor_SMILES>
OC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl

> <Precursor_InChI>
InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1

> <Precursor_InChIKey>
BAQAVOSOZGMPRM-QBMZZYIRSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
396.0145

$$$$
BTM01516
  CDK     09212211122D

 42 43  0  0  1  0  0  0  0  0999 V2000
  -14.0044   -1.1061    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -12.7106   -0.3471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.4056   -1.0883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.3954   -2.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1107   -0.3295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8067   -1.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1209    1.1705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8271    1.9295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8375    3.4294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1633    4.8980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8680    5.6458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7152    7.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7478    4.6483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3486    3.2819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5918    1.9868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2821    4.9675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3280    3.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2192    4.4673    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -11.4259    1.9116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7208    1.1528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.0248    1.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3188    1.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3466    7.7519    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1939    9.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8253    9.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6093    8.9796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2407    9.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0880   11.0857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247    8.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3439    9.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5598    8.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4071    6.9584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285    9.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1444    8.1861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812   10.5567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6726   11.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3039   11.9640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8885   12.2285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2571   11.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4731   12.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8417   11.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3204   13.9852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  9  8  1  6  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  6  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  9 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 13 16  1  1  0  0  0 
  9 17  1  1  0  0  0 
 17 18  1  0  0  0  0 
  7 19  1  0  0  0  0 
 20 19  1  0  0  0  0 
  2 20  1  0  0  0  0 
 20 21  1  1  0  0  0 
 21 22  1  0  0  0  0 
 12 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  2  0  0  0  0 
 25 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 40 42  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H35Cl2N3O14S/c23-7-22(41-21-17(34)16(33)14(24)10(4-28)39-21)18(35)15(32)11(40-22)6-42-5-9(19(36)26-3-13(30)31)27-12(29)2-1-8(25)20(37)38/h8-11,14-18,21,28,32-35H,1-7,25H2,(H,26,36)(H,27,29)(H,30,31)(H,37,38)/t8?,9?,10-,11-,14+,15-,16+,17-,18+,21-,22+/m1/s1

> <InChIKey>
DYEFCNOKWNFBCJ-OWUHFHFFSA-N

> <SMILES>
Cl[C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@]2(O[C@H](CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)[C@H]([C@@H]2O)O)CCl)O[C@@H]1CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H35Cl2N3O14S

> <Major_Isotope_Mass>
667.12167916

> <ALogP>
-4.107100000000003

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01516

> <Reaction>
GSH-conjugation of organohalide

> <Reaction_ID>
BTMR0224

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Sucralose

> <Precursor_SMILES>
OC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl

> <Precursor_InChI>
InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1

> <Precursor_InChIKey>
BAQAVOSOZGMPRM-QBMZZYIRSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
396.0145

$$$$
BTM01517
  CDK     09212211122D

 36 39  0  0  0  0  0  0  0  0999 V2000
    8.0570   -3.8780    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5894   -3.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5869   -4.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1186   -4.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529   -2.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6035    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189    1.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    2.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186    2.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4251    4.1215    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032    1.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0957    0.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2928    0.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2957   -0.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9156   -1.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9240    1.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7727    3.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5953    3.7290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895    3.9911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554   -1.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -2.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5223   -5.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8382    5.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0666    6.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9209    7.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5641    8.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4220    9.9782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348    7.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291    8.2396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814    6.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389    5.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1408    8.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9949   10.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5067    8.1220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  7 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 15 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
  5 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
  2 23  1  0  0  0  0 
  1 24  1  0  0  0  0 
 25 21  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H25FO8S/c1-12-17(9-13-3-6-15(36-2)7-4-13)16-8-5-14(27)10-19(16)18(12)11-20(28)34-26-23(31)21(29)22(30)24(35-26)25(32)33/h3-10,21-24,26,29-31H,11H2,1-2H3,(H,32,33)/b17-9-

> <InChIKey>
FWLAXSAVBCVJBU-MFOYZWKCSA-N

> <SMILES>
S(C1=CC=C(/C=C/2\C3=C(C=C(F)C=C3)C(=C2C)CC(=O)OC4OC(C(O)C(O)C4O)C(O)=O)C=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H25FO8S

> <Major_Isotope_Mass>
516.12541698

> <ALogP>
3.1782999999999983

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01517

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Sulindac sulfide

> <Precursor_SMILES>
CSC1=CC=C(\C=C2\C(C)=C(CC(O)=O)C3=C2C=CC(F)=C3)C=C1

> <Precursor_InChI>
InChI=1S/C20H17FO2S/c1-12-17(9-13-3-6-15(24-2)7-4-13)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-

> <Precursor_InChIKey>
LFWHFZJPXXOYNR-MFOYZWKCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
340.0933

$$$$
BTM01518
  CDK     09212211122D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.0570   -3.8780    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5894   -3.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5869   -4.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1186   -4.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529   -2.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6035    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189    1.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    2.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186    2.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4251    4.1215    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032    1.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0957    0.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2928    0.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2957   -0.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9156   -1.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9240    1.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7727    3.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5953    3.7290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895    3.9911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554   -1.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -2.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5223   -5.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0593   -2.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  7 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 15 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
  5 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
  2 23  1  0  0  0  0 
  1 24  1  0  0  0  0 
  1 25  1  0  0  0  0 
M  CHG  1   1   1
M  END
> <InChI>
InChI=1S/C21H19FO2S/c1-13-18(10-14-4-7-16(8-5-14)25(2)3)17-9-6-15(22)11-20(17)19(13)12-21(23)24/h4-11H,12H2,1-3H3/p+1/b18-10-

> <InChIKey>
YYIFBTZSSSLSPC-ZDLGFXPLSA-O

> <SMILES>
[S+](C1=CC=C(/C=C/2\C3=C(C=C(F)C=C3)C(=C2C)CC(=O)O)C=C1)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H20FO2S

> <Major_Isotope_Mass>
355.1168041

> <ALogP>
4.4921999999999995

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01518

> <Reaction>
Thioether S-methylation

> <Reaction_ID>
BTMR0214

> <Enzyme(s)>
EC 2.1.1.96

> <Biosystem>
HUMAN

> <Precursor_ID>
Sulindac sulfide

> <Precursor_SMILES>
CSC1=CC=C(\C=C2\C(C)=C(CC(O)=O)C3=C2C=CC(F)=C3)C=C1

> <Precursor_InChI>
InChI=1S/C20H17FO2S/c1-12-17(9-13-3-6-15(24-2)7-4-13)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-

> <Precursor_InChIKey>
LFWHFZJPXXOYNR-MFOYZWKCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
340.0933

$$$$
BTM01519
  CDK     09212211122D

 28 30  0  0  0  0  0  0  0  0999 V2000
    8.0570   -3.8780    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5894   -3.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5869   -4.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1186   -4.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529   -2.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6035    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189    1.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    2.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186    2.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4251    4.1215    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032    1.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0957    0.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2928    0.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2957   -0.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9156   -1.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9240    1.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7727    3.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5953    3.7290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554   -1.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -2.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5223   -5.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9037    7.8530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0550    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4230    5.7455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8382    5.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895    3.9911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  7 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 15 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
  5 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
  2 22  1  0  0  0  0 
  1 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H20FNO3S/c1-13-18(9-14-3-6-16(28-2)7-4-14)17-8-5-15(23)10-20(17)19(13)11-21(25)24-12-22(26)27/h3-10H,11-12H2,1-2H3,(H,24,25)(H,26,27)/b18-9-

> <InChIKey>
QBULZOVCNWPHOA-NVMNQCDNSA-N

> <SMILES>
S(C1=CC=C(/C=C/2\C3=C(C=C(F)C=C3)C(=C2C)CC(=O)NCC(O)=O)C=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H20FNO3S

> <Major_Isotope_Mass>
397.11479272

> <ALogP>
4.143899999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01519

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Sulindac sulfide

> <Precursor_SMILES>
CSC1=CC=C(\C=C2\C(C)=C(CC(O)=O)C3=C2C=CC(F)=C3)C=C1

> <Precursor_InChI>
InChI=1S/C20H17FO2S/c1-12-17(9-13-3-6-15(24-2)7-4-13)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-

> <Precursor_InChIKey>
LFWHFZJPXXOYNR-MFOYZWKCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
340.0933

$$$$
BTM01520
  CDK     09212211122D

 38 41  0  0  0  0  0  0  0  0999 V2000
    8.0570   -3.8780    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5422   -3.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1075   -2.3789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5894   -3.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5869   -4.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1186   -4.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529   -2.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6035    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189    1.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    2.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186    2.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4251    4.1215    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032    1.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0957    0.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2928    0.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2957   -0.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9156   -1.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9240    1.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7727    3.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5953    3.7290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895    3.9911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554   -1.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -2.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5223   -5.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8382    5.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0666    6.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9209    7.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5641    8.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4220    9.9782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348    7.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291    8.2396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814    6.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389    5.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1408    8.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9949   10.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5067    8.1220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 10 16  1  0  0  0  0 
 11 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  9 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
  7 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
  4 25  1  0  0  0  0 
  1 26  1  0  0  0  0 
 27 23  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H25FO10S/c1-12-17(9-13-3-6-15(7-4-13)38(2,34)35)16-8-5-14(27)10-19(16)18(12)11-20(28)36-26-23(31)21(29)22(30)24(37-26)25(32)33/h3-10,21-24,26,29-31H,11H2,1-2H3,(H,32,33)/b17-9-

> <InChIKey>
POIVPBPDRVZPSG-MFOYZWKCSA-N

> <SMILES>
S(=O)(=O)(C1=CC=C(/C=C/2\C3=C(C=C(F)C=C3)C(=C2C)CC(=O)OC4OC(C(O)C(O)C4O)C(O)=O)C=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H25FO10S

> <Major_Isotope_Mass>
548.11524622

> <ALogP>
2.1172999999999993

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01520

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Sulindac sulfone

> <Precursor_SMILES>
CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)(=O)=O

> <Precursor_InChI>
InChI=1S/C20H17FO4S/c1-12-17(9-13-3-6-15(7-4-13)26(2,24)25)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-

> <Precursor_InChIKey>
MVGSNCBCUWPVDA-MFOYZWKCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
372.0831

$$$$
BTM01521
  CDK     09212211122D

 30 32  0  0  0  0  0  0  0  0999 V2000
    8.0570   -3.8780    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5422   -3.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1075   -2.3789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5894   -3.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5869   -4.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1186   -4.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529   -2.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6035    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189    1.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    2.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186    2.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4251    4.1215    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032    1.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0957    0.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2928    0.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2957   -0.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9156   -1.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9240    1.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7727    3.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5953    3.7290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554   -1.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -2.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5223   -5.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9037    7.8530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0550    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4230    5.7455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8382    5.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895    3.9911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 10 16  1  0  0  0  0 
 11 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  9 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
  7 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
  4 24  1  0  0  0  0 
  1 25  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 21  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H20FNO5S/c1-13-18(9-14-3-6-16(7-4-14)30(2,28)29)17-8-5-15(23)10-20(17)19(13)11-21(25)24-12-22(26)27/h3-10H,11-12H2,1-2H3,(H,24,25)(H,26,27)/b18-9-

> <InChIKey>
RCJNQPWPRUWXHN-NVMNQCDNSA-N

> <SMILES>
S(=O)(=O)(C1=CC=C(/C=C/2\C3=C(C=C(F)C=C3)C(=C2C)CC(=O)NCC(O)=O)C=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H20FNO5S

> <Major_Isotope_Mass>
429.10462196000003

> <ALogP>
3.082899999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01521

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Sulindac sulfone

> <Precursor_SMILES>
CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)(=O)=O

> <Precursor_InChI>
InChI=1S/C20H17FO4S/c1-12-17(9-13-3-6-15(7-4-13)26(2,24)25)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-

> <Precursor_InChIKey>
MVGSNCBCUWPVDA-MFOYZWKCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
372.0831

$$$$
BTM01522
  CDK     09212211122D

 46 50  0  0  1  0  0  0  0  0999 V2000
   11.3731    8.9036    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4255    7.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8585    8.6949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8367   10.3302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9059    8.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4424    7.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9751    6.8534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5116    5.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5152    4.3121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0443    5.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5808    3.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1136    3.3766    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6500    1.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2200    1.4800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9200    2.2300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9200    3.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800    1.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -0.0200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6800   -0.7700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6800   -2.2700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9700   -3.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2700   -2.2700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5689   -3.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2700   -0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9700   -0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -3.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -2.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -0.7700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2200   -0.0200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6500   -0.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300    0.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775    0.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740    2.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1099    4.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9788   -4.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2808   -5.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2876   -6.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9935   -7.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5982   -7.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6072   -9.0341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8861   -6.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8807   -5.2840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5687   -4.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1878   -7.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1929   -9.0304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4842   -6.7759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 12 11  1  0  0  0  0 
 13 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 15 17  1  0  0  0  0 
 18 17  1  1  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  6  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  6  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 25  1  0  0  0  0 
 20 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 28 27  1  6  0  0  0 
 18 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 14 29  1  0  0  0  0 
 29 30  1  1  0  0  0 
 30 31  1  0  0  0  0 
 13 31  1  1  0  0  0 
 19 32  1  1  0  0  0 
 14 33  1  1  0  0  0 
 12 34  1  6  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 36 43  1  0  0  0  0 
 43 23  1  0  0  0  0 
 41 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 44 46  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C32H53NO12S/c1-16(4-9-24(35)33-12-13-46(41,42)43)20-7-8-21-19-6-5-17-14-18(10-11-31(17,2)22(19)15-23(34)32(20,21)3)44-30-27(38)25(36)26(37)28(45-30)29(39)40/h16-23,25-28,30,34,36-38H,4-15H2,1-3H3,(H,33,35)(H,39,40)(H,41,42,43)/t16-,17-,18-,19+,20-,21+,22+,23+,25?,26?,27?,28?,30?,31+,32-/m1/s1

> <InChIKey>
AELQGKOLJLCUOY-AFPGWOAKSA-N

> <SMILES>
S(=O)(=O)(O)CCNC(=O)CC[C@H]([C@@H]1[C@]2([C@@H](O)C[C@@H]3[C@@]4([C@@H](C[C@H](OC5OC(C(C(C5O)O)O)C(O)=O)CC4)CC[C@H]3[C@@H]2CC1)C)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C32H53NO12S

> <Major_Isotope_Mass>
675.328847136

> <ALogP>
-2.258099999999995

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01522

> <Reaction>
3-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0157

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Taurodesoxycholic acid

> <Precursor_SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1

> <Precursor_InChIKey>
AWDRATDZQPNJFN-VAYUFCLWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
499.2967

$$$$
BTM01523
  CDK     09212211122D

 38 41  0  0  1  0  0  0  0  0999 V2000
   11.3731    8.9036    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4255    7.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8585    8.6949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8367   10.3302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9059    8.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4424    7.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9751    6.8534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5116    5.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5152    4.3121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0443    5.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5808    3.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1136    3.3766    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6500    1.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2200    1.4800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9200    2.2300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9200    3.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800    1.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -0.0200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6800   -0.7700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6800   -2.2700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9700   -3.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2700   -2.2700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5689   -3.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2700   -0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9700   -0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -3.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -2.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -0.7700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2200   -0.0200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6500   -0.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300    0.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775    0.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740    2.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1099    4.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8676   -5.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5687   -4.5202    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0554   -5.9297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0915   -4.2595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 12 11  1  0  0  0  0 
 13 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 15 17  1  0  0  0  0 
 18 17  1  1  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  6  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  6  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 25  1  0  0  0  0 
 20 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 28 27  1  6  0  0  0 
 18 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 14 29  1  0  0  0  0 
 29 30  1  1  0  0  0 
 30 31  1  0  0  0  0 
 13 31  1  1  0  0  0 
 19 32  1  1  0  0  0 
 14 33  1  1  0  0  0 
 12 34  1  6  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  2  0  0  0  0 
 36 23  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H45NO9S2/c1-16(4-9-24(29)27-12-13-37(30,31)32)20-7-8-21-19-6-5-17-14-18(36-38(33,34)35)10-11-25(17,2)22(19)15-23(28)26(20,21)3/h16-23,28H,4-15H2,1-3H3,(H,27,29)(H,30,31,32)(H,33,34,35)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1

> <InChIKey>
UCVGCHGIKFWAGH-VAYUFCLWSA-N

> <SMILES>
S(=O)(=O)(O)CCNC(=O)CC[C@H]([C@@H]1[C@]2([C@@H](O)C[C@@H]3[C@@]4([C@@H](C[C@H](OS(O)(=O)=O)CC4)CC[C@H]3[C@@H]2CC1)C)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H45NO9S2

> <Major_Isotope_Mass>
579.2535740200001

> <ALogP>
-0.6622000000000042

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01523

> <Reaction>
3-OH-Sulfation of sterol

> <Reaction_ID>
BTMR0503

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Taurodesoxycholic acid

> <Precursor_SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1

> <Precursor_InChIKey>
AWDRATDZQPNJFN-VAYUFCLWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
499.2967

$$$$
BTM01524
  CDK     09212211122D

 38 41  0  0  1  0  0  0  0  0999 V2000
   11.3731    8.9036    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4255    7.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8585    8.6949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8367   10.3302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9059    8.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4424    7.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9751    6.8534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5116    5.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5152    4.3121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0443    5.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5808    3.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1136    3.3766    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6500    1.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2200    1.4800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9200    2.2300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9200    3.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800    1.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -0.0200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6800   -0.7700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6800   -2.2700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9700   -3.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2700   -2.2700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5689   -3.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2700   -0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9700   -0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -3.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -2.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -0.7700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2200   -0.0200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6500   -0.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300    0.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775    0.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740    2.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1099    4.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3790    5.9800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3790    4.4800    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562    4.7405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8921    3.0705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 12 11  1  0  0  0  0 
 13 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 15 17  1  0  0  0  0 
 18 17  1  1  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  6  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  6  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 25  1  0  0  0  0 
 20 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 28 27  1  6  0  0  0 
 18 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 14 29  1  0  0  0  0 
 29 30  1  1  0  0  0 
 30 31  1  0  0  0  0 
 13 31  1  1  0  0  0 
 19 32  1  1  0  0  0 
 14 33  1  1  0  0  0 
 12 34  1  6  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  2  0  0  0  0 
 36 16  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H45NO9S2/c1-16(4-9-24(29)27-12-13-37(30,31)32)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(26(20,21)3)36-38(33,34)35/h16-23,28H,4-15H2,1-3H3,(H,27,29)(H,30,31,32)(H,33,34,35)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1

> <InChIKey>
LNQOVKIGRFSOBY-VAYUFCLWSA-N

> <SMILES>
S(=O)(=O)(O)CCNC(=O)CC[C@H]([C@@H]1[C@]2([C@@H](OS(O)(=O)=O)C[C@@H]3[C@@]4([C@@H](C[C@H](O)CC4)CC[C@H]3[C@@H]2CC1)C)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H45NO9S2

> <Major_Isotope_Mass>
579.25357402

> <ALogP>
-0.6622000000000042

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01524

> <Reaction>
12-OH-Sulfation of sterol

> <Reaction_ID>
BTMR0506

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Taurodesoxycholic acid

> <Precursor_SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1

> <Precursor_InChIKey>
AWDRATDZQPNJFN-VAYUFCLWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
499.2967

$$$$
BTM01525
  CDK     09212211122D

 28 29  0  0  1  0  0  0  0  0999 V2000
    3.8509    4.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5493    5.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    7.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2430    7.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    9.2545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0539    6.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492    5.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2524    4.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3458    4.7441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3409    3.2441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6473    5.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9439    4.7355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2454    5.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5419    4.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2850    6.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2133    6.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8561    3.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466    2.4945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461    0.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8365    0.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324   -1.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1447    0.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4412    0.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1465    2.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4460    3.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469    0.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467   -1.2561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520    0.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 17  1  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H27NO9/c1-18(2,3)19-7-11(21)8-4-9(20)6-10(5-8)27-17-14(24)12(22)13(23)15(28-17)16(25)26/h4-6,11-15,17,19-24H,7H2,1-3H3,(H,25,26)/t11-,12?,13?,14?,15?,17?/m0/s1

> <InChIKey>
QPHIHVGDTXKHCM-PQJKGVAHSA-N

> <SMILES>
O(C1=CC(O)=CC(=C1)[C@@H](O)CNC(C)(C)C)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H27NO9

> <Major_Isotope_Mass>
401.16858144400004

> <ALogP>
-0.293900000000002

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01525

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Terbutaline

> <Precursor_SMILES>
CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1

> <Precursor_InChI>
InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3/t11-/m0/s1

> <Precursor_InChIKey>
XWTYSIMOBUGWOL-NSHDSACASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
225.1364

$$$$
BTM01526
  CDK     09212211122D

 20 20  0  0  1  0  0  0  0  0999 V2000
    5.1962   -5.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962   -3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951   -0.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962   -3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972   -0.7502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5975    0.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008   -0.7498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2644   -2.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3360   -2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986    1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    1.7607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7853    0.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  2  0  0  0  0 
 18 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H19NO6S/c1-12(2,3)13-7-11(19-20(16,17)18)8-4-9(14)6-10(15)5-8/h4-6,11,13-15H,7H2,1-3H3,(H,16,17,18)/t11-/m0/s1

> <InChIKey>
CFUSMTBQBWPGOZ-NSHDSACASA-N

> <SMILES>
OC1=CC(O)=CC(=C1)[C@@H](OS(O)(=O)=O)CNC(C)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H19NO6S

> <Major_Isotope_Mass>
305.09330832800003

> <ALogP>
1.4594999999999987

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01526

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Terbutaline

> <Precursor_SMILES>
CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1

> <Precursor_InChI>
InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3/t11-/m0/s1

> <Precursor_InChIKey>
XWTYSIMOBUGWOL-NSHDSACASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
225.1364

$$$$
BTM01527
  CDK     09212211122D

 33 37  0  0  1  0  0  0  0  0999 V2000
   -5.5289   -2.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9300   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300   -0.5900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3300    0.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9700   -0.5900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2700    0.1600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2700    1.6600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6900    2.1200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1538    3.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5700    0.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    3.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    2.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    1.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300    0.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9300    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300   -0.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0878    6.3924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0867    5.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5781    5.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0516    7.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5755    4.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0447    4.7572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099    3.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6406    2.7331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6211    3.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1093    1.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5777    2.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6404    0.4960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  5  4  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  8 13  1  1  0  0  0 
  9 14  1  1  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6 16  1  1  0  0  0 
  7 17  1  6  0  0  0 
 17 18  1  0  0  0  0 
  4 18  1  0  0  0  0 
  5 19  1  1  0  0  0 
  5 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 11  1  0  0  0  0 
 28 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C25H36O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h11,14-21,23,27-29H,3-10H2,1-2H3,(H,30,31)/t14-,15-,16-,17-,18?,19?,20?,21?,23?,24-,25-/m0/s1

> <InChIKey>
NIKZPECGCSUSBV-JTXIGHQWSA-N

> <SMILES>
O=C1C=C2[C@]([C@@H]3[C@H]([C@H]4[C@]([C@@H](OC5OC(C(C(C5O)O)O)C(O)=O)CC4)(C)CC3)CC2)(C)CC1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C25H36O8

> <Major_Isotope_Mass>
464.241018112

> <ALogP>
-1.3832000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01527

> <Reaction>
17-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0163

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Testosterone

> <Precursor_SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

> <Precursor_InChI>
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1

> <Precursor_InChIKey>
MUMGGOZAMZWBJJ-DYKIIFRCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
288.2089

$$$$
BTM01528
  CDK     09212211122D

 28 28  0  0  0  0  0  0  0  0999 V2000
   -0.3542    7.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3490    6.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6455    5.6868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    5.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2490    6.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5506    5.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    6.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1487    5.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4451    6.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7468    5.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0432    6.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3448    5.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6413    6.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9429    5.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2393    6.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5409    5.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9471    6.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576    7.9504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2571    8.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5475    7.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8445    8.7098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5557    6.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8572    5.7047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2375    5.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2384    4.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2569   10.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5558   10.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9577   10.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 17  3  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H36O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(21)27-20-17(24)15(22)16(23)18(28-20)19(25)26/h15-18,20,22-24H,2-13H2,1H3,(H,25,26)

> <InChIKey>
ZXWLUEFXQJFMOV-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCCCCCCCCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H36O8

> <Major_Isotope_Mass>
404.241018112

> <ALogP>
-5.1239

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01528

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Tetradecanoic acid

> <Precursor_SMILES>
CCCCCCCCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)

> <Precursor_InChIKey>
TUNFSRHWOTWDNC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
228.2089

$$$$
BTM01529
  CDK     09212211122D

 20 19  0  0  0  0  0  0  0  0999 V2000
   16.8875   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(18)17-14-16(19)20/h2-14H2,1H3,(H,17,18)(H,19,20)

> <InChIKey>
DYUGTPXLDJQBRB-UHFFFAOYSA-N

> <SMILES>
O=C(CCCCCCCCCCCCC)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H31NO3

> <Major_Isotope_Mass>
285.230393852

> <ALogP>
-4.158300000000001

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01529

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Tetradecanoic acid

> <Precursor_SMILES>
CCCCCCCCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)

> <Precursor_InChIKey>
TUNFSRHWOTWDNC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
228.2089

$$$$
BTM01530
  CDK     09212211122D

 37 41  0  0  1  0  0  0  0  0999 V2000
    3.2335    4.5499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2400    3.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800    2.0100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3600    1.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3600    0.0500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0600   -0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2400    0.0500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5400   -0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5400   -2.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8400   -2.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1400   -2.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4389   -2.9502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1400   -0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8400    0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400   -2.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600   -2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400    1.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0600    2.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5389    2.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800   -0.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6700    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5172    3.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7064    3.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1664    5.1810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0367   -4.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0309   -2.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3466   -2.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6505   -2.9151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3334   -0.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6279    0.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0406    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7436   -0.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7381   -2.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0354    1.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3319    2.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7338    2.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  1  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  7  6  1  1  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  6  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  8 14  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6 16  1  6  0  0  0 
  8 17  1  1  0  0  0 
  7 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4 19  1  0  0  0  0 
 18 20  1  1  0  0  0 
  5 21  1  1  0  0  0 
 21 22  1  0  0  0  0 
  3 22  1  0  0  0  0 
  4 23  1  1  0  0  0 
  2 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 12  1  0  0  0  0 
 32 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C27H42O10/c1-26-8-7-13(36-25-22(33)20(31)21(32)23(37-25)24(34)35)9-12(26)3-4-14-15-5-6-16(18(30)11-28)27(15,2)10-17(29)19(14)26/h12-17,19-23,25,28-29,31-33H,3-11H2,1-2H3,(H,34,35)/t12-,13-,14+,15+,16-,17+,19-,20?,21?,22?,23?,25?,26+,27+/m1/s1

> <InChIKey>
AKOMYIYERWGKPB-QJJFMPSQSA-N

> <SMILES>
O=C([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@@H](C[C@H](OC5OC(C(C(C5O)O)O)C(O)=O)CC4)CC3)C)[C@H](C2)O)CC1)C)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C27H42O10

> <Major_Isotope_Mass>
526.277797544

> <ALogP>
-2.758300000000001

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01530

> <Reaction>
3-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0157

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Tetrahydrocorticosterone

> <Precursor_SMILES>
[H][C@@]12CC[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C

> <Precursor_InChI>
InChI=1S/C21H34O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-17,19,22-24H,3-11H2,1-2H3/t12-,13-,14+,15+,16-,17+,19-,20+,21+/m1/s1

> <Precursor_InChIKey>
RHQQHZQUAMFINJ-DTDWNVJFSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
350.2457

$$$$
BTM01531
  CDK     09212211122D

 29 32  0  0  1  0  0  0  0  0999 V2000
    3.2335    4.5499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2400    3.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800    2.0100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3600    1.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3600    0.0500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0600   -0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2400    0.0500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5400   -0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5400   -2.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8400   -2.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1400   -2.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4389   -2.9502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1400   -0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8400    0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400   -2.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600   -2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400    1.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0600    2.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5389    2.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800   -0.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6700    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5172    3.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7064    3.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1664    5.1810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0370   -2.9506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7381   -2.2004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7741   -1.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7024   -1.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  1  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  7  6  1  1  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  6  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  8 14  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6 16  1  6  0  0  0 
  8 17  1  1  0  0  0 
  7 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4 19  1  0  0  0  0 
 18 20  1  1  0  0  0 
  5 21  1  1  0  0  0 
 21 22  1  0  0  0  0 
  3 22  1  0  0  0  0 
  4 23  1  1  0  0  0 
  2 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  2  0  0  0  0 
 27 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H34O7S/c1-20-8-7-13(28-29(25,26)27)9-12(20)3-4-14-15-5-6-16(18(24)11-22)21(15,2)10-17(23)19(14)20/h12-17,19,22-23H,3-11H2,1-2H3,(H,25,26,27)/t12-,13-,14+,15+,16-,17+,19-,20+,21+/m1/s1

> <InChIKey>
DSGLTSAXYBVOGU-DTDWNVJFSA-N

> <SMILES>
O=C([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@@H](C[C@H](OS(O)(=O)=O)CC4)CC3)C)[C@H](C2)O)CC1)C)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H34O7S

> <Major_Isotope_Mass>
430.202524428

> <ALogP>
-1.1624000000000032

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01531

> <Reaction>
3-OH-Sulfation of sterol

> <Reaction_ID>
BTMR0503

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Tetrahydrocorticosterone

> <Precursor_SMILES>
[H][C@@]12CC[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C

> <Precursor_InChI>
InChI=1S/C21H34O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-17,19,22-24H,3-11H2,1-2H3/t12-,13-,14+,15+,16-,17+,19-,20+,21+/m1/s1

> <Precursor_InChIKey>
RHQQHZQUAMFINJ-DTDWNVJFSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
350.2457

$$$$
BTM01532
  CDK     09212211122D

 38 42  0  0  1  0  0  0  0  0999 V2000
    5.4384    2.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4438    1.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1475    0.5753    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9480    3.2595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275    0.1153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7275   -1.3847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4275   -2.1347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1275   -1.3847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1725   -2.1347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1725   -3.6347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4725   -4.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7725   -3.6347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0714   -4.3849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7725   -2.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4725   -1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1275   -4.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275   -3.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1725   -0.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1275    0.1153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4275    0.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1714    0.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1475   -1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0375   -0.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295   -1.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7456    0.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0419    1.3394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6692   -5.8759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6634   -4.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9791   -3.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2830   -4.3498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9659   -2.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2604   -1.3448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6731   -1.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3761   -2.1169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3706   -3.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6679    0.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9644    0.8926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3663    0.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  1  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  8  7  1  1  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 10 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7 17  1  6  0  0  0 
  9 18  1  1  0  0  0 
  8 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  5 20  1  0  0  0  0 
 19 21  1  1  0  0  0 
  6 22  1  1  0  0  0 
 22 23  1  0  0  0  0 
  3 23  1  0  0  0  0 
  5 24  1  1  0  0  0 
  2 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 13  1  0  0  0  0 
 33 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C27H42O11/c1-25-7-5-13(37-24-21(33)19(31)20(32)22(38-24)23(34)35)9-12(25)3-4-14-15-6-8-27(36,17(30)11-28)26(15,2)10-16(29)18(14)25/h12-16,18-22,24,28-29,31-33,36H,3-11H2,1-2H3,(H,34,35)/t12-,13-,14+,15+,16+,18-,19?,20?,21?,22?,24?,25+,26+,27+/m1/s1

> <InChIKey>
OZINUFSVVJAFHD-LUPKFNMHSA-N

> <SMILES>
O=C([C@]1(O)[C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@@H](C[C@H](OC5OC(C(C(C5O)O)O)C(O)=O)CC4)CC3)C)[C@H](C2)O)CC1)C)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C27H42O11

> <Major_Isotope_Mass>
542.272712164

> <ALogP>
-3.358799999999998

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01532

> <Reaction>
3-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0157

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Tetrahydrocortisol

> <Precursor_SMILES>
C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO

> <Precursor_InChI>
InChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-16,18,22-24,26H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18-,19+,20+,21+/m1/s1

> <Precursor_InChIKey>
AODPIQQILQLWGS-GXBDJPPSSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
366.2406

$$$$
BTM01533
  CDK     09212211122D

 38 42  0  0  1  0  0  0  0  0999 V2000
    5.0467    3.7064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0522    2.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7558    1.4518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9480    3.2595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    0.9918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3358   -0.5082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0358   -1.2582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2642   -0.5082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5642   -1.2582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5642   -2.7582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8642   -3.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642   -2.7582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4631   -3.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642   -1.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8642   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642   -3.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0358   -2.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642    0.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642    0.9918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0358    1.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5631    1.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7558   -0.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6458    0.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930    2.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3539    1.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6502    2.2158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0151    6.3862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5065    6.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4058    7.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8031    8.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9022    7.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7897    8.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5054    5.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6203    4.7115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1097    4.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9968    5.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8812    6.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6038    4.3917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  1  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  8  7  1  1  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 10 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7 17  1  6  0  0  0 
  9 18  1  1  0  0  0 
  8 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  5 20  1  0  0  0  0 
 19 21  1  1  0  0  0 
  6 22  1  1  0  0  0 
 22 23  1  0  0  0  0 
  3 23  1  0  0  0  0 
  5 24  1  1  0  0  0 
  2 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35  4  1  0  0  0  0 
 33 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C27H42O11/c1-25-7-5-13(29)9-12(25)3-4-14-15-6-8-27(17(31)11-28,26(15,2)10-16(30)18(14)25)38-24-21(34)19(32)20(33)22(37-24)23(35)36/h12-16,18-22,24,28-30,32-34H,3-11H2,1-2H3,(H,35,36)/t12-,13-,14+,15+,16+,18-,19?,20?,21?,22?,24?,25+,26+,27+/m1/s1

> <InChIKey>
MXWDXIUCHYUODA-LUPKFNMHSA-N

> <SMILES>
O=C([C@]1(OC2OC(C(C(C2O)O)O)C(O)=O)[C@@]3([C@H]([C@H]4[C@@H]([C@@]5([C@@H](C[C@H](O)CC5)CC4)C)[C@H](C3)O)CC1)C)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C27H42O11

> <Major_Isotope_Mass>
542.272712164

> <ALogP>
-3.358799999999998

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01533

> <Reaction>
17-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0163

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Tetrahydrocortisol

> <Precursor_SMILES>
C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO

> <Precursor_InChI>
InChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-16,18,22-24,26H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18-,19+,20+,21+/m1/s1

> <Precursor_InChIKey>
AODPIQQILQLWGS-GXBDJPPSSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
366.2406

$$$$
BTM01534
  CDK     09212211122D

 30 33  0  0  1  0  0  0  0  0999 V2000
    5.2426    3.2682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2480    1.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9517    1.0135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9480    3.2595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5317    0.5535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5317   -0.9465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2317   -1.6965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0683   -0.9465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3683   -1.6965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3683   -3.1965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6683   -3.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9683   -3.1965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2673   -3.9467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9683   -1.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6683   -0.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683   -3.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317   -3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3683   -0.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683    0.5535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2317    1.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673    1.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9517   -1.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417   -0.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5337   -0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5497    1.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8460    1.7776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8653   -3.9471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5664   -3.1969    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6024   -2.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5308   -2.0480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  1  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  8  7  1  1  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 10 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7 17  1  6  0  0  0 
  9 18  1  1  0  0  0 
  8 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  5 20  1  0  0  0  0 
 19 21  1  1  0  0  0 
  6 22  1  1  0  0  0 
 22 23  1  0  0  0  0 
  3 23  1  0  0  0  0 
  5 24  1  1  0  0  0 
  2 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 30  2  0  0  0  0 
 28 13  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H34O8S/c1-19-7-5-13(29-30(26,27)28)9-12(19)3-4-14-15-6-8-21(25,17(24)11-22)20(15,2)10-16(23)18(14)19/h12-16,18,22-23,25H,3-11H2,1-2H3,(H,26,27,28)/t12-,13-,14+,15+,16+,18-,19+,20+,21+/m1/s1

> <InChIKey>
UCVZOQFWMUAZJZ-GXBDJPPSSA-N

> <SMILES>
O=C([C@]1(O)[C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@@H](C[C@H](OS(O)(=O)=O)CC4)CC3)C)[C@H](C2)O)CC1)C)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H34O8S

> <Major_Isotope_Mass>
446.197439048

> <ALogP>
-1.7629000000000017

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01534

> <Reaction>
3-OH-Sulfation of sterol

> <Reaction_ID>
BTMR0503

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Tetrahydrocortisol

> <Precursor_SMILES>
C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO

> <Precursor_InChI>
InChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-16,18,22-24,26H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18-,19+,20+,21+/m1/s1

> <Precursor_InChIKey>
AODPIQQILQLWGS-GXBDJPPSSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
366.2406

$$$$
BTM01535
  CDK     09212211122D

 30 33  0  0  1  0  0  0  0  0999 V2000
   -1.5631    1.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642    0.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642   -0.5082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5642   -1.2582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5642   -2.7582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8642   -3.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642   -2.7582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4631   -3.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642   -1.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8642   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642   -3.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0358   -2.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0358   -1.2582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3358   -0.5082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7558   -0.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6458    0.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7558    1.4518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3358    0.9918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0358    1.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930    2.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0522    2.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480    3.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4560    3.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8280    4.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    4.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642    0.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7618   -5.7587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4628   -5.0084    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9496   -6.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9857   -4.7477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  1  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  4 10  1  0  0  0  0 
  5 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 12  1  6  0  0  0 
  3 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  1  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 14 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
  2 19  1  0  0  0  0 
 18 20  1  1  0  0  0 
 17 21  1  6  0  0  0 
 17 22  1  1  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  4 26  1  1  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 30  2  0  0  0  0 
 28  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H32O8S/c1-19-7-5-13(29-30(26,27)28)9-12(19)3-4-14-15-6-8-21(25,17(24)11-22)20(15,2)10-16(23)18(14)19/h12-15,18,22,25H,3-11H2,1-2H3,(H,26,27,28)/t12-,13-,14+,15+,18-,19+,20+,21+/m1/s1

> <InChIKey>
CSFVIDCGJOZMAU-ZIZPXRJBSA-N

> <SMILES>
O=C1[C@@H]2[C@@]3([C@@H](C[C@H](OS(O)(=O)=O)CC3)CC[C@H]2[C@@H]4CC[C@]([C@]4(C1)C)(O)C(=O)CO)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H32O8S

> <Major_Isotope_Mass>
444.18178898400004

> <ALogP>
-1.653999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01535

> <Reaction>
3-OH-Sulfation of sterol

> <Reaction_ID>
BTMR0503

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Tetrahydrocortisone

> <Precursor_SMILES>
C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO

> <Precursor_InChI>
InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,18,22-23,26H,3-11H2,1-2H3/t12-,13-,14+,15+,18-,19+,20+,21+/m1/s1

> <Precursor_InChIKey>
SYGWGHVTLUBCEM-ZIZPXRJBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
364.2249

$$$$
BTM01536
  CDK     09212211122D

 44 47  0  0  1  0  0  0  0  0999 V2000
   -1.1825   -2.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1800   -1.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4700   -0.5100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4700    0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1800    1.7100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200    0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200   -0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500   -1.2600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500   -0.5100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6500    0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500    1.7100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9489   -1.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2481   -0.5104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5470   -1.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8470   -0.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1470   -1.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1470   -2.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4459   -3.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4457   -5.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7451   -2.7610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0440   -3.5112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0437   -5.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7446   -5.7610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3427   -5.7615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3431   -2.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6421   -3.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9412   -2.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9415   -1.2619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2401   -3.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8470   -3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5470   -2.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7702    1.7080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0681    0.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0660   -0.5448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3643   -1.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6646   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9625   -1.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6666    0.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9669    1.6987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3684    1.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3711    3.2039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3615   -2.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6592   -3.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0611   -3.5454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  6 11  1  0  0  0  0 
  9 12  1  1  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 21 20  1  1  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 21 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
 17 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 14 31  1  0  0  0  0 
  4 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 38 40  1  0  0  0  0 
 33 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 35 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 42 44  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C25H31N7O12/c33-13(34)6-5-12(23(40)41)29-20(38)9-1-3-10(4-2-9)26-7-11-8-27-19-14(28-11)21(39)31-25(30-19)32-22-17(37)15(35)16(36)18(44-22)24(42)43/h1-4,11-12,15-18,22,26,28,35-37H,5-8H2,(H,29,38)(H,33,34)(H,40,41)(H,42,43)(H3,27,30,31,32,39)/t11-,12+,15?,16?,17?,18?,22?/m1/s1

> <InChIKey>
ONBBZEUOUHGZSK-GQJGPIEVSA-N

> <SMILES>
O=C1N=C(NC2=C1N[C@@H](CN2)CNC3=CC=C(C(=O)N[C@H](C(=O)O)CCC(=O)O)C=C3)NC4OC(C(O)C(O)C4O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C25H31N7O12

> <Major_Isotope_Mass>
621.2030694319999

> <ALogP>
-2.164599999999999

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01536

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Tetrahydrofolic acid

> <Precursor_SMILES>
[H]C(CCC(O)=O)(NC(=O)C1=CC=C(NC[C@]2([H])CNC3=C(N2)C(=O)N=C(N)N3)C=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11-,12+/m1/s1

> <Precursor_InChIKey>
MSTNYGQPCMXVAQ-NEPJUHHUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
445.1709

$$$$
BTM01537
  CDK     09212211122D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -1.3204    0.2790    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    1.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343    4.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822    4.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832    7.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822    7.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871    8.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364    7.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811    4.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4802    4.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1808    2.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  3  5  1  0  0  0  0 
  1  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
 10  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H14O10S/c11-3(12)1-21-2-4(13)19-10-7(16)5(14)6(15)8(20-10)9(17)18/h5-8,10,14-16H,1-2H2,(H,11,12)(H,17,18)

> <InChIKey>
NFDZLUHWCFFFQY-UHFFFAOYSA-N

> <SMILES>
S(CC(=O)O)CC(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H14O10S

> <Major_Isotope_Mass>
326.030767648

> <ALogP>
-2.0948

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01537

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Thiodiglycolic acid

> <Precursor_SMILES>
OC(=O)CSCC(O)=O

> <Precursor_InChI>
InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)

> <Precursor_InChIKey>
UVZICZIVKIMRNE-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
149.9986

$$$$
BTM01538
  CDK     09212211122D

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.8971   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  3  5  1  0  0  0  0 
  1  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  1 10  1  0  0  0  0 
M  CHG  1   1   1
M  END
> <InChI>
InChI=1S/C5H8O4S/c1-10(2-4(6)7)3-5(8)9/h2-3H2,1H3,(H-,6,7,8,9)/p+1

> <InChIKey>
LDUYCSUFHJDNDV-UHFFFAOYSA-O

> <SMILES>
[S+](CC(=O)O)(CC(=O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H9O4S

> <Major_Isotope_Mass>
165.02215476799998

> <ALogP>
-0.7808999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01538

> <Reaction>
Thioether S-methylation

> <Reaction_ID>
BTMR0214

> <Enzyme(s)>
EC 2.1.1.96

> <Biosystem>
HUMAN

> <Precursor_ID>
Thiodiglycolic acid

> <Precursor_SMILES>
OC(=O)CSCC(O)=O

> <Precursor_InChI>
InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)

> <Precursor_InChIKey>
UVZICZIVKIMRNE-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
149.9986

$$$$
BTM01539
  CDK     09212211122D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.8971   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  3  5  1  0  0  0  0 
  1  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H9NO5S/c8-4(7-1-5(9)10)2-13-3-6(11)12/h1-3H2,(H,7,8)(H,9,10)(H,11,12)

> <InChIKey>
MBIGSBYFIBTGJP-UHFFFAOYSA-N

> <SMILES>
S(CC(=O)O)CC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H9NO5S

> <Major_Isotope_Mass>
207.020143388

> <ALogP>
-1.129200000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01539

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Thiodiglycolic acid

> <Precursor_SMILES>
OC(=O)CSCC(O)=O

> <Precursor_InChI>
InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)

> <Precursor_InChIKey>
UVZICZIVKIMRNE-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
149.9986

$$$$
BTM01540
  CDK     09212211122D

 21 21  0  0  1  0  0  0  0  0999 V2000
    6.4987   -0.4704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4935    1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7900    1.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1919    1.7751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1867    3.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955    1.0206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9006   -0.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938    1.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974    1.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129    6.2763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3140    5.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148    6.2759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3142    4.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147    3.2753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    1.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2946    1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955   -0.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128    1.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9143    1.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6046    3.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9016    4.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  9  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H16O11/c11-2(3(12)8(16)17)1-20-10-6(15)4(13)5(14)7(21-10)9(18)19/h2-7,10-15H,1H2,(H,16,17)(H,18,19)/t2-,3+,4?,5?,6?,7?,10?/m1/s1

> <InChIKey>
YYDVMSRQXDUKKC-ODLOUYSJSA-N

> <SMILES>
O=C(O)[C@@H](O)[C@H](O)COC1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H16O11

> <Major_Isotope_Mass>
312.069261332

> <ALogP>
-3.4613

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01540

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Threonic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m1/s1

> <Precursor_InChIKey>
JPIJQSOTBSSVTP-GBXIJSLDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
136.0371

$$$$
BTM01541
  CDK     09212211122D

 21 21  0  0  1  0  0  0  0  0999 V2000
    5.5134    2.3409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5186    0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8202    0.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2222    0.0864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2273   -1.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205    0.8320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6241    0.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154    2.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2118    3.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2862    5.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873    4.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3119    5.3418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875    3.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3120    2.3411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225    0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9679    0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688   -1.4220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861    0.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5876    0.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779    2.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5749    3.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  7  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H16O11/c11-1-2(3(12)8(16)17)20-10-6(15)4(13)5(14)7(21-10)9(18)19/h2-7,10-15H,1H2,(H,16,17)(H,18,19)/t2-,3+,4?,5?,6?,7?,10?/m1/s1

> <InChIKey>
VJMOOEASTQOOJC-ODLOUYSJSA-N

> <SMILES>
O=C(O)[C@@H](O)[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H16O11

> <Major_Isotope_Mass>
312.069261332

> <ALogP>
-3.4613

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01541

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Threonic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m1/s1

> <Precursor_InChIKey>
JPIJQSOTBSSVTP-GBXIJSLDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
136.0371

$$$$
BTM01542
  CDK     09212211122D

 21 21  0  0  1  0  0  0  0  0999 V2000
    1.2880    0.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -0.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -1.9665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3152    1.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.4755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9081    0.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    2.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    0.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    4.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    4.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    6.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    4.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  5  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H16O11/c11-1-2(12)6(8(16)17)20-10-5(15)3(13)4(14)7(21-10)9(18)19/h2-7,10-15H,1H2,(H,16,17)(H,18,19)/t2-,3?,4?,5?,6+,7?,10?/m1/s1

> <InChIKey>
LOOTUYCKOPYNAU-KMLPNJRXSA-N

> <SMILES>
O=C(O)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H16O11

> <Major_Isotope_Mass>
312.069261332

> <ALogP>
-3.4613

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01542

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Threonic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m1/s1

> <Precursor_InChIKey>
JPIJQSOTBSSVTP-GBXIJSLDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
136.0371

$$$$
BTM01543
  CDK     09212211122D

 21 21  0  0  1  0  0  0  0  0999 V2000
   -0.9746    2.3465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798    3.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167    4.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814    4.5920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2866    6.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5778    3.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5727    2.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8795    4.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1759    3.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183    3.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288    2.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9283    1.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2187    2.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5157    1.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2268    3.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5284    4.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087    4.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096    6.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    0.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2270   -0.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289   -0.6633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10  3  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H16O11/c11-1-2(12)3(13)9(19)21-10-6(16)4(14)5(15)7(20-10)8(17)18/h2-7,10-16H,1H2,(H,17,18)/t2-,3+,4?,5?,6?,7?,10?/m1/s1

> <InChIKey>
VKDDYJLNLAVVQU-ODLOUYSJSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)[C@@H](O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H16O11

> <Major_Isotope_Mass>
312.069261332

> <ALogP>
-3.6188000000000007

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01543

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Threonic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m1/s1

> <Precursor_InChIKey>
JPIJQSOTBSSVTP-GBXIJSLDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
136.0371

$$$$
BTM01544
  CDK     09212211122D

 13 12  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7584    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  2  0  0  0  0 
 11  9  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C4H8O8S/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H,9,10,11)/t2-,3+/m1/s1

> <InChIKey>
BLBADBXRGNWBCX-GBXIJSLDSA-N

> <SMILES>
O=C(O)[C@@H](O)[C@H](O)COS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C4H8O8S

> <Major_Isotope_Mass>
215.993988216

> <ALogP>
-1.8654000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01544

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Threonic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m1/s1

> <Precursor_InChIKey>
JPIJQSOTBSSVTP-GBXIJSLDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
136.0371

$$$$
BTM01545
  CDK     09212211122D

 13 12  0  0  1  0  0  0  0  0999 V2000
    7.7942   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632    0.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    0.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  2  0  0  0  0 
 11  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C4H8O8S/c5-1-2(3(6)4(7)8)12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H,9,10,11)/t2-,3+/m1/s1

> <InChIKey>
XGDCOMWYNKGGOA-GBXIJSLDSA-N

> <SMILES>
O=C(O)[C@@H](O)[C@H](OS(O)(=O)=O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C4H8O8S

> <Major_Isotope_Mass>
215.993988216

> <ALogP>
-1.8654000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01545

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Threonic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m1/s1

> <Precursor_InChIKey>
JPIJQSOTBSSVTP-GBXIJSLDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
136.0371

$$$$
BTM01546
  CDK     09212211122D

 13 12  0  0  1  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632    0.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    0.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  2  0  0  0  0 
 11  5  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C4H8O8S/c5-1-2(6)3(4(7)8)12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H,9,10,11)/t2-,3+/m1/s1

> <InChIKey>
CIMZTWMRPANWNQ-GBXIJSLDSA-N

> <SMILES>
O=C(O)[C@@H](OS(O)(=O)=O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C4H8O8S

> <Major_Isotope_Mass>
215.993988216

> <ALogP>
-1.8654000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01546

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Threonic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m1/s1

> <Precursor_InChIKey>
JPIJQSOTBSSVTP-GBXIJSLDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
136.0371

$$$$
BTM01547
  CDK     09212211122D

 13 12  0  0  1  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H11NO6/c8-2-3(9)5(12)6(13)7-1-4(10)11/h3,5,8-9,12H,1-2H2,(H,7,13)(H,10,11)/t3-,5+/m1/s1

> <InChIKey>
DFUNDVXZQDRDKM-WUJLRWPWSA-N

> <SMILES>
O=C([C@@H](O)[C@H](O)CO)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H11NO6

> <Major_Isotope_Mass>
193.05863707199998

> <ALogP>
-2.653200000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01547

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Threonic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m1/s1

> <Precursor_InChIKey>
JPIJQSOTBSSVTP-GBXIJSLDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
136.0371

$$$$
BTM01548
  CDK     09212211122D

 38 39  0  0  1  0  0  0  0  0999 V2000
    7.5349    2.8683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5337    4.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8322    5.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2341    5.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9357    4.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    5.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    4.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380    5.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    6.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629    7.3620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5614    6.6112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8614    7.3612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8629    8.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1625    9.6110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643    9.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2643    8.8628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0342    9.6137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607    5.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8594    4.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587    2.8606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5593    2.1112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1574    2.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4567    2.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7554    2.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0548    2.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3535    2.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1814   -3.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1767   -2.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4734   -1.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8753   -1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8704   -0.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5586    0.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704   -0.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313    0.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2767   -1.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0176   -2.4189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5871   -2.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5957   -3.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
 10  9  1  6  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 11 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  1  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 21  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
 30 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H42O12/c1-2-3-6-9-15(36-26-23(33)21(31)22(32)24(38-26)25(34)35)12-13-18-16(17(27)14-20(30)37-18)10-7-4-5-8-11-19(28)29/h4,7,12-13,15-18,20-24,26-27,30-33H,2-3,5-6,8-11,14H2,1H3,(H,28,29)(H,34,35)/b7-4-,13-12+/t15-,16-,17-,18+,20?,21?,22?,23?,24?,26?/m0/s1

> <InChIKey>
GFQYKTYHPDPTDE-APJYAYKWSA-N

> <SMILES>
O=C(O)CCC/C=C\C[C@@H]1[C@H](OC(O)C[C@@H]1O)/C=C/[C@@H](OC2OC(C(O)=O)C(C(C2O)O)O)CCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H42O12

> <Major_Isotope_Mass>
546.267626784

> <ALogP>
-4.132900000000001

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01548

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Thromboxane B2

> <Precursor_SMILES>
CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O

> <Precursor_InChI>
InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1

> <Precursor_InChIKey>
XNRNNGPBEPRNAR-JQBLCGNGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
370.2355

$$$$
BTM01549
  CDK     09212211122D

 38 39  0  0  1  0  0  0  0  0999 V2000
    3.6283    6.5980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9275    5.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2264    6.5985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9277    4.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288    3.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3301    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3304   -0.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295   -0.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298   -2.4020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3310   -3.1524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3319   -4.6532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317   -5.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6319   -6.9036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9305   -4.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9295   -3.1524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2283   -2.4020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0316   -2.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2671   -3.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5665   -2.4042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5672   -0.9042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8652   -3.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1646   -2.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4633   -3.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7627   -2.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0613   -3.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7456   -3.1314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4437   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4378   -0.8866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1476   -3.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8448   -2.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5276   -3.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5332   -4.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2375   -5.3972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8561   -5.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8667   -6.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1532   -4.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4571   -5.3732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
 10  9  1  1  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  6  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 11 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  6  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 17  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
 30 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H42O12/c1-2-3-6-9-15(27)12-13-17-16(10-7-4-5-8-11-19(28)29)18(14-20(30)36-17)37-26-23(33)21(31)22(32)24(38-26)25(34)35/h4,7,12-13,15-18,20-24,26-27,30-33H,2-3,5-6,8-11,14H2,1H3,(H,28,29)(H,34,35)/b7-4-,13-12+/t15-,16+,17+,18-,20?,21?,22?,23?,24?,26?/m0/s1

> <InChIKey>
MORRFWOHIMHFHT-MEINNYJGSA-N

> <SMILES>
O=C(O)CCC/C=C\C[C@@H]1[C@H](OC(O)C[C@@H]1OC2OC(C(O)=O)C(C(C2O)O)O)/C=C/[C@@H](O)CCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H42O12

> <Major_Isotope_Mass>
546.267626784

> <ALogP>
-4.132900000000001

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01549

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Thromboxane B2

> <Precursor_SMILES>
CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O

> <Precursor_InChI>
InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1

> <Precursor_InChIKey>
XNRNNGPBEPRNAR-JQBLCGNGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
370.2355

$$$$
BTM01550
  CDK     09212211122D

 38 39  0  0  1  0  0  0  0  0999 V2000
    1.2996    4.0200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    5.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    6.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    7.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4802    8.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7819    7.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0783    8.5469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3800    7.8016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6768    8.5571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6719   10.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9683   10.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3702   10.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0734   10.0477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7716   10.7930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3857    6.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6875    5.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6932    4.0565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3970    3.3016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9951    3.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0007    1.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3026    1.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3082   -0.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6101   -1.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
 10  9  1  1  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  6  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 11 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  6  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 27  3  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H42O12/c1-2-3-6-9-15(27)12-13-18-16(17(28)14-20(30)36-18)10-7-4-5-8-11-19(29)37-26-23(33)21(31)22(32)24(38-26)25(34)35/h4,7,12-13,15-18,20-24,26-28,30-33H,2-3,5-6,8-11,14H2,1H3,(H,34,35)/b7-4-,13-12+/t15-,16-,17-,18+,20?,21?,22?,23?,24?,26?/m0/s1

> <InChIKey>
JYTATHLXFXDHSI-APJYAYKWSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCC/C=C\C[C@@H]2[C@H](OC(O)C[C@@H]2O)/C=C/[C@@H](O)CCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H42O12

> <Major_Isotope_Mass>
546.267626784

> <ALogP>
-4.290400000000002

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01550

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Thromboxane B2

> <Precursor_SMILES>
CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O

> <Precursor_InChI>
InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1

> <Precursor_InChIKey>
XNRNNGPBEPRNAR-JQBLCGNGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
370.2355

$$$$
BTM01551
  CDK     09212211122D

 30 30  0  0  1  0  0  0  0  0999 V2000
   10.1329    2.8515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1331    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4323    0.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8342    0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5351    1.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2362    0.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9370    1.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    0.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383   -0.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394   -1.6498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0401   -0.9002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2592   -1.6515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2592   -3.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581   -3.9025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0401   -3.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394   -3.1506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6387   -3.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394    0.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600    1.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2607    2.8492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0380    3.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5601    3.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5608    5.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8602    5.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8610    7.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1604    8.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2622    5.8492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0372    5.0998    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5146    4.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5496    6.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
 10  9  1  1  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  6  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 11 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  6  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 30  2  0  0  0  0 
 28 21  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H34O9S/c1-2-3-6-9-15(29-30(25,26)27)12-13-18-16(17(21)14-20(24)28-18)10-7-4-5-8-11-19(22)23/h4,7,12-13,15-18,20-21,24H,2-3,5-6,8-11,14H2,1H3,(H,22,23)(H,25,26,27)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1

> <InChIKey>
BYDMSJSOYDHLRU-JQBLCGNGSA-N

> <SMILES>
O=C(O)CCC/C=C\C[C@@H]1[C@H](OC(O)C[C@@H]1O)/C=C/[C@@H](OS(O)(=O)=O)CCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H34O9S

> <Major_Isotope_Mass>
450.19235366799995

> <ALogP>
-2.537

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01551

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Thromboxane B2

> <Precursor_SMILES>
CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O

> <Precursor_InChI>
InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1

> <Precursor_InChIKey>
XNRNNGPBEPRNAR-JQBLCGNGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
370.2355

$$$$
BTM01552
  CDK     09212211122D

 30 30  0  0  1  0  0  0  0  0999 V2000
    4.9725    7.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2716    6.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5705    7.3745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2719    5.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9729    4.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9732    2.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6743    2.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6745    0.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9737   -0.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9739   -1.6259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6751   -2.3763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6761   -3.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9758   -4.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9761   -6.1276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2746   -3.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2737   -2.3763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5725   -1.6259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3757   -1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770   -2.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2224   -1.6282    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2231   -0.1282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210   -2.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8204   -1.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1191   -2.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4185   -1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7172   -2.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1705   -1.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8717   -2.3755    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8363   -3.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9079   -3.5249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
 10  9  1  1  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  6  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 11 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  6  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 30  2  0  0  0  0 
 28 17  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H34O9S/c1-2-3-6-9-15(21)12-13-17-16(10-7-4-5-8-11-19(22)23)18(14-20(24)28-17)29-30(25,26)27/h4,7,12-13,15-18,20-21,24H,2-3,5-6,8-11,14H2,1H3,(H,22,23)(H,25,26,27)/b7-4-,13-12+/t15-,16+,17+,18-,20?/m0/s1

> <InChIKey>
ASYHTYZGEPEVFT-OMZSCTRUSA-N

> <SMILES>
O=C(O)CCC/C=C\C[C@@H]1[C@H](OC(O)C[C@@H]1OS(O)(=O)=O)/C=C/[C@@H](O)CCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H34O9S

> <Major_Isotope_Mass>
450.192353668

> <ALogP>
-2.537

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01552

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Thromboxane B2

> <Precursor_SMILES>
CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O

> <Precursor_InChI>
InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1

> <Precursor_InChIKey>
XNRNNGPBEPRNAR-JQBLCGNGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
370.2355

$$$$
BTM01553
  CDK     09212211122D

 30 30  0  0  1  0  0  0  0  0999 V2000
   10.1329    2.8515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1331    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8342    0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5351    1.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2362    0.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9370    1.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    0.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383   -0.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394   -1.6498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0401   -0.9002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2592   -1.6515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2592   -3.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581   -3.9025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0401   -3.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394   -3.1506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6387   -3.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394    0.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600    1.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2607    2.8492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0380    3.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5601    3.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5608    5.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8602    5.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8610    7.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1604    8.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3293    1.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0304    0.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0306   -0.8979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7312    1.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4323    0.6017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  9  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  1  0  0  0 
 10 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  6  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H37NO7/c1-2-3-6-9-16(24)12-13-19-17(18(25)14-22(29)30-19)10-7-4-5-8-11-20(26)23-15-21(27)28/h4,7,12-13,16-19,22,24-25,29H,2-3,5-6,8-11,14-15H2,1H3,(H,23,26)(H,27,28)/b7-4-,13-12+/t16-,17-,18-,19+,22?/m0/s1

> <InChIKey>
YAIZZSRSAKHIJA-QAFCMSRQSA-N

> <SMILES>
O=C(CCC/C=C\C[C@@H]1[C@H](OC(O)C[C@@H]1O)/C=C/[C@@H](O)CCCCC)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H37NO7

> <Major_Isotope_Mass>
427.25700252400003

> <ALogP>
-3.3247999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01553

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Thromboxane B2

> <Precursor_SMILES>
CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O

> <Precursor_InChI>
InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1

> <Precursor_InChIKey>
XNRNNGPBEPRNAR-JQBLCGNGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
370.2355

$$$$
BTM01554
  CDK     09212211122D

 29 31  0  0  1  0  0  0  0  0999 V2000
    0.8877    2.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4115    3.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4120    4.7926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7115    5.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0105    4.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3097    5.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100    3.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7105    2.5418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3091    2.5426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871    5.5426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0391    7.0370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5109    7.3370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1278    8.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6203    8.8536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2551    6.0431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2486    4.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7466    5.8833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5799    1.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9677    2.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8474    4.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4756    2.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8628    4.3447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3539    4.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4797    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9877    3.4589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1029    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2269    0.6975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6015    1.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2173    0.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
 10  3  1  6  0  0  0 
 10 11  1  0  0  0  0 
 12 11  1  0  0  0  0 
 12 13  1  6  0  0  0 
 13 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 16  1  0  0  0  0 
 15 17  1  1  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 17  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H22N2O11/c1-5-3-18(16(26)17-13(5)23)8-2-6(7(4-19)27-8)28-15-11(22)9(20)10(21)12(29-15)14(24)25/h3,6-12,15,19-22H,2,4H2,1H3,(H,24,25)(H,17,23,26)/t6-,7+,8+,9?,10?,11?,12?,15?/m0/s1

> <InChIKey>
ZELHSGIFDKWMGL-UKIQEGICSA-N

> <SMILES>
O=C1N(C=C(C)C(N1)=O)[C@@H]2O[C@H](CO)[C@H](C2)OC3OC(C(O)=O)C(C(C3O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H22N2O11

> <Major_Isotope_Mass>
418.122359524

> <ALogP>
-1.925899999999997

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01554

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Thymidine

> <Precursor_SMILES>
CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O

> <Precursor_InChI>
InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1

> <Precursor_InChIKey>
IQFYYKKMVGJFEH-XLPZGREQSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
242.0902

$$$$
BTM01555
  CDK     09212211122D

 29 31  0  0  1  0  0  0  0  0999 V2000
   -3.0789   -0.0341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3781    0.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3786    2.2165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6781    2.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9771    2.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2763    2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9766    0.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6771   -0.0343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2757   -0.0335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0795    2.9665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9276    4.4609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4558    4.7609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8388    6.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6537    6.2775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115    3.4670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7180    2.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799    3.3072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5181   10.6759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8962    9.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7675    8.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4032    9.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7807    7.8012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2706    7.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4050    8.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0881    8.7142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0379   10.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1705   11.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5376   10.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1629   11.7431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
 10  3  1  6  0  0  0 
 10 11  1  0  0  0  0 
 12 11  1  0  0  0  0 
 12 13  1  6  0  0  0 
 13 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 16  1  0  0  0  0 
 15 17  1  1  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 14  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H22N2O11/c1-5-3-18(16(26)17-13(5)23)8-2-6(19)7(28-8)4-27-15-11(22)9(20)10(21)12(29-15)14(24)25/h3,6-12,15,19-22H,2,4H2,1H3,(H,24,25)(H,17,23,26)/t6-,7+,8+,9?,10?,11?,12?,15?/m0/s1

> <InChIKey>
FLISVGDMHAUJRC-UKIQEGICSA-N

> <SMILES>
O=C1N(C=C(C)C(N1)=O)[C@@H]2O[C@H](COC3OC(C(O)=O)C(C(C3O)O)O)[C@H](C2)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H22N2O11

> <Major_Isotope_Mass>
418.122359524

> <ALogP>
-1.925899999999997

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01555

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Thymidine

> <Precursor_SMILES>
CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O

> <Precursor_InChI>
InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1

> <Precursor_InChIKey>
IQFYYKKMVGJFEH-XLPZGREQSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
242.0902

$$$$
BTM01556
  CDK     09212211122D

 21 22  0  0  1  0  0  0  0  0999 V2000
   -0.7668    0.1440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659    0.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0664    2.3946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3659    3.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6650    2.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9641    3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6645    0.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650    0.1438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9635    0.1446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7674    3.1446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6154    4.6390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8564    4.9390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4733    6.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659    6.4556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6007    3.6451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5942    2.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0921    3.4853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0753    7.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5828    7.8229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6949    9.3187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292    8.1930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
 10  3  1  6  0  0  0 
 10 11  1  0  0  0  0 
 12 11  1  0  0  0  0 
 12 13  1  6  0  0  0 
 13 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 16  1  0  0  0  0 
 15 17  1  1  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  2  0  0  0  0 
 19 14  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H14N2O8S/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H,16,17,18)/t6-,7+,8+/m0/s1

> <InChIKey>
RCJUEGCCNRGRSZ-XLPZGREQSA-N

> <SMILES>
O=C1N(C=C(C)C(N1)=O)[C@@H]2O[C@H](COS(O)(=O)=O)[C@H](C2)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H14N2O8S

> <Major_Isotope_Mass>
322.047086408

> <ALogP>
-0.3299999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01556

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Thymidine

> <Precursor_SMILES>
CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O

> <Precursor_InChI>
InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1

> <Precursor_InChIKey>
IQFYYKKMVGJFEH-XLPZGREQSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
242.0902

$$$$
BTM01557
  CDK     09212211122D

 21 22  0  0  1  0  0  0  0  0999 V2000
   -0.0410    0.0234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401    0.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3406    2.2740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401    3.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9392    2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2383    3.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9387    0.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6392    0.0232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2377    0.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416    3.0240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1104    4.5184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5822    4.8184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1991    6.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6917    6.3350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    3.5245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3200    2.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8179    3.3647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1935    4.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7021    4.5764    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1185    6.0174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3552    5.2367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
 10  3  1  6  0  0  0 
 10 11  1  0  0  0  0 
 12 11  1  0  0  0  0 
 12 13  1  6  0  0  0 
 13 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 16  1  0  0  0  0 
 15 17  1  1  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  2  0  0  0  0 
 19 17  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H14N2O8S/c1-5-3-12(10(15)11-9(5)14)8-2-6(7(4-13)19-8)20-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H,16,17,18)/t6-,7+,8+/m0/s1

> <InChIKey>
ZOMJZEFDGBIYSJ-XLPZGREQSA-N

> <SMILES>
O=C1N(C=C(C)C(N1)=O)[C@@H]2O[C@H](CO)[C@H](C2)OS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H14N2O8S

> <Major_Isotope_Mass>
322.047086408

> <ALogP>
-0.3299999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01557

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Thymidine

> <Precursor_SMILES>
CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O

> <Precursor_InChI>
InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1

> <Precursor_InChIKey>
IQFYYKKMVGJFEH-XLPZGREQSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
242.0902

$$$$
BTM01558
  CDK     09212211122D

 28 28  0  0  0  0  0  0  0  0999 V2000
   14.2773    4.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2722    5.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5686    6.3109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9705    6.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6741    5.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3725    6.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0760    5.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7744    6.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4780    5.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1764    6.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799    5.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783    6.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819    5.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0198    6.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0249    7.7571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3162    5.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178    6.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6283    7.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9278    8.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182    7.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5152    8.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2264    6.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5279    5.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9082    5.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9091    4.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9276   10.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2265   10.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284   10.7669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 17 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H28O10/c19-11(20)9-7-5-3-1-2-4-6-8-10-12(21)27-18-15(24)13(22)14(23)16(28-18)17(25)26/h7,9,13-16,18,22-24H,1-6,8,10H2,(H,19,20)(H,25,26)/b9-7+

> <InChIKey>
GVPRFALEDBMROD-VQHVLOKHSA-N

> <SMILES>
O=C(O)/C=C/CCCCCCCCC(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H28O10

> <Major_Isotope_Mass>
404.16824709599996

> <ALogP>
-3.3582999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01558

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Traumatic acid

> <Precursor_SMILES>
OC(=O)CCCCCCCC\C=C\C(O)=O

> <Precursor_InChI>
InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+

> <Precursor_InChIKey>
MAZWDMBCPDUFDJ-VQHVLOKHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
228.1361

$$$$
BTM01559
  CDK     09212211122D

 28 28  0  0  0  0  0  0  0  0999 V2000
   -0.0249    7.7571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0198    6.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3162    5.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819    5.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783    6.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799    5.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1764    6.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4780    5.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7744    6.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0760    5.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3725    6.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6741    5.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9705    6.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2722    5.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2773    4.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5686    6.3109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178    6.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6283    7.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9278    8.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182    7.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5152    8.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2264    6.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5279    5.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9082    5.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9091    4.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9276   10.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2265   10.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284   10.7669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 17  3  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H28O10/c19-11(20)9-7-5-3-1-2-4-6-8-10-12(21)27-18-15(24)13(22)14(23)16(28-18)17(25)26/h8,10,13-16,18,22-24H,1-7,9H2,(H,19,20)(H,25,26)/b10-8+

> <InChIKey>
VRMXLIQTZODTID-CSKARUKUSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)/C=C/CCCCCCCCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H28O10

> <Major_Isotope_Mass>
404.16824709599996

> <ALogP>
-3.3582999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01559

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Traumatic acid

> <Precursor_SMILES>
OC(=O)CCCCCCCC\C=C\C(O)=O

> <Precursor_InChI>
InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+

> <Precursor_InChIKey>
MAZWDMBCPDUFDJ-VQHVLOKHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
228.1361

$$$$
BTM01560
  CDK     09212211122D

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 14  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H23NO5/c16-12(15-11-14(19)20)9-7-5-3-1-2-4-6-8-10-13(17)18/h8,10H,1-7,9,11H2,(H,15,16)(H,17,18)(H,19,20)/b10-8+

> <InChIKey>
WEAAOQVRYLIPAP-CSKARUKUSA-N

> <SMILES>
O=C(O)/C=C/CCCCCCCCC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H23NO5

> <Major_Isotope_Mass>
285.15762283600003

> <ALogP>
-2.3927000000000005

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01560

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Traumatic acid

> <Precursor_SMILES>
OC(=O)CCCCCCCC\C=C\C(O)=O

> <Precursor_InChI>
InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+

> <Precursor_InChIKey>
MAZWDMBCPDUFDJ-VQHVLOKHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
228.1361

$$$$
BTM01561
  CDK     09212211122D

 20 19  0  0  0  0  0  0  0  0999 V2000
   15.5885    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H23NO5/c16-12(15-11-14(19)20)9-7-5-3-1-2-4-6-8-10-13(17)18/h7,9H,1-6,8,10-11H2,(H,15,16)(H,17,18)(H,19,20)/b9-7+

> <InChIKey>
DSTWIIJPUVWSRS-VQHVLOKHSA-N

> <SMILES>
O=C(/C=C/CCCCCCCCC(=O)O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H23NO5

> <Major_Isotope_Mass>
285.157622836

> <ALogP>
-2.3927000000000005

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01561

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Traumatic acid

> <Precursor_SMILES>
OC(=O)CCCCCCCC\C=C\C(O)=O

> <Precursor_InChI>
InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+

> <Precursor_InChIKey>
MAZWDMBCPDUFDJ-VQHVLOKHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
228.1361

$$$$
BTM01562
  CDK     09212211122D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.3618    6.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346    6.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810    6.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5546    6.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5618    4.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8681    3.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1597    4.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4660    3.8681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2954    3.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9418    4.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634    6.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6739    4.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734    3.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2638    4.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5608    3.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2720    6.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5735    6.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    6.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9547    8.3215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9732    2.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2721    1.5573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6740    1.5577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  2 10  1  0  0  0  0 
 11  1  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H19NO7/c15-6-5-7-1-3-8(4-2-7)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h1-4,9-12,14,16-18H,5-6,15H2,(H,19,20)

> <InChIKey>
AQKVISOBVPVACA-UHFFFAOYSA-N

> <SMILES>
O(C1=CC=C(CCN)C=C1)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H19NO7

> <Major_Isotope_Mass>
313.116151948

> <ALogP>
-0.750699999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01562

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Tyramine

> <Precursor_SMILES>
NCCC1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2

> <Precursor_InChIKey>
DZGWFCGJZKJUFP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
137.0840

$$$$
BTM01563
  CDK     09212211122D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.6324    0.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396    0.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104    0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2804    0.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2804   -1.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5831   -2.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5905   -3.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8932   -4.4159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104   -2.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396   -1.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9128    3.0926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    2.3319    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0954    3.7372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1450    2.0593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  2 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H11NO4S/c9-6-5-7-1-3-8(4-2-7)13-14(10,11)12/h1-4H,5-6,9H2,(H,10,11,12)

> <InChIKey>
DYDUXGMDSXJQFT-UHFFFAOYSA-N

> <SMILES>
O(C1=CC=C(CCN)C=C1)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H11NO4S

> <Major_Isotope_Mass>
217.04087883199998

> <ALogP>
0.6586999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01563

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Tyramine

> <Precursor_SMILES>
NCCC1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2

> <Precursor_InChIKey>
DZGWFCGJZKJUFP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
137.0840

$$$$
BTM01564
  CDK     09212211122D

 25 26  0  0  1  0  0  0  0  0999 V2000
   -6.0814    6.0219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3188    7.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0562    8.6198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8189    7.2990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0563    8.5907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0816    5.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816    5.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8254    7.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495    7.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4373    5.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    5.9579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811    4.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8629    4.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6917    4.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417    3.3414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6917    2.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1817    2.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9282    0.7403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9417    3.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4417    3.3364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1817    4.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9325    5.9600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415    0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6913   -0.5567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4415    0.7427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  7 13  1  0  0  0  0 
 14 11  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H20N2O8/c16-8(13(17)21)5-6-1-3-7(4-2-6)24-15-11(20)9(18)10(19)12(25-15)14(22)23/h1-4,8-12,15,18-20H,5,16H2,(H2,17,21)(H,22,23)/t8-,9?,10?,11?,12?,15?/m0/s1

> <InChIKey>
JVDFJFYCCXJYRO-FOALZGCHSA-N

> <SMILES>
O=C(N)[C@@H](N)CC1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H20N2O8

> <Major_Isotope_Mass>
356.1219656

> <ALogP>
-1.7473999999999994

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01564

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Tyrosinamide

> <Precursor_SMILES>
N[C@@H](CC1=CC=C(O)C=C1)C(N)=O

> <Precursor_InChI>
InChI=1S/C9H12N2O2/c10-8(9(11)13)5-6-1-3-7(12)4-2-6/h1-4,8,12H,5,10H2,(H2,11,13)/t8-/m0/s1

> <Precursor_InChIKey>
PQFMNVGMJJMLAE-QMMMGPOBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0898

$$$$
BTM01565
  CDK     09212211122D

 25 26  0  0  1  0  0  0  0  0999 V2000
    2.2991   -0.9362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2988   -2.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5978   -3.1865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9997   -3.1860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9994   -4.6860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2992   -2.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984   -3.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5912   -4.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -5.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2112   -4.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5004   -5.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2184   -3.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8719   -2.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7945   -3.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4955   -2.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1960   -3.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962   -4.6867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8969   -2.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8974   -0.9358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1969   -0.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4960   -0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7951   -0.1852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1967    1.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4956    2.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8975    2.0648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  7 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18  3  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 20 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H20N2O8/c16-8(5-6-1-3-7(18)4-2-6)13(22)17-14-11(21)9(19)10(20)12(25-14)15(23)24/h1-4,8-12,14,18-21H,5,16H2,(H,17,22)(H,23,24)/t8-,9?,10?,11?,12?,14?/m0/s1

> <InChIKey>
ZOKHIVMIUPMDBN-WNVRAWIISA-N

> <SMILES>
O=C(NC1C(C(O)C(C(O1)C(O)=O)O)O)[C@@H](N)CC2=CC=C(O)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H20N2O8

> <Major_Isotope_Mass>
356.1219656

> <ALogP>
-1.8960999999999992

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01565

> <Reaction>
N-Glucuronidation of amide

> <Reaction_ID>
BTMR0172

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Tyrosinamide

> <Precursor_SMILES>
N[C@@H](CC1=CC=C(O)C=C1)C(N)=O

> <Precursor_InChI>
InChI=1S/C9H12N2O2/c10-8(9(11)13)5-6-1-3-7(12)4-2-6/h1-4,8,12H,5,10H2,(H2,11,13)/t8-/m0/s1

> <Precursor_InChIKey>
PQFMNVGMJJMLAE-QMMMGPOBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0898

$$$$
BTM01566
  CDK     09212211122D

 17 17  0  0  1  0  0  0  0  0999 V2000
   -3.8437    3.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8511    1.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1538    0.8230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5558    0.8102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5632   -0.6898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2531    1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0423    0.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413    1.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6258    0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6513   -0.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9565   -1.4608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523   -1.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278   -0.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5545   -1.4394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2493   -0.7001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2040    0.4568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2757    0.4409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  7 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H12N2O5S/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H2,11,12)(H,13,14,15)/t8-/m0/s1

> <InChIKey>
XNAWJPOVUJLIGR-QMMMGPOBSA-N

> <SMILES>
O=C(N)[C@@H](N)CC1=CC=C(OS(O)(=O)=O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H12N2O5S

> <Major_Isotope_Mass>
260.046692484

> <ALogP>
-0.3379999999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01566

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Tyrosinamide

> <Precursor_SMILES>
N[C@@H](CC1=CC=C(O)C=C1)C(N)=O

> <Precursor_InChI>
InChI=1S/C9H12N2O2/c10-8(9(11)13)5-6-1-3-7(12)4-2-6/h1-4,8,12H,5,10H2,(H2,11,13)/t8-/m0/s1

> <Precursor_InChIKey>
PQFMNVGMJJMLAE-QMMMGPOBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0898

$$$$
BTM01567
  CDK     09212211122D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.8989    1.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981    0.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5154    1.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8181    0.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8234   -0.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1272   -1.7219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5262   -1.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5366   -3.2448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2035   -0.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076   -1.7450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1143    1.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4161    0.5197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1086    2.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  2 12  1  0  0  0  0 
 13 10  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H14O9/c16-9-4-2-6-1-3-7(5-8(6)23-9)22-15-12(19)10(17)11(18)13(24-15)14(20)21/h1-5,10-13,15,17-19H,(H,20,21)

> <InChIKey>
PRYLPCLGPXGILY-UHFFFAOYSA-N

> <SMILES>
O=C1OC2=C(C=CC(=C2)OC3OC(C(O)C(O)C3O)C(O)=O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H14O9

> <Major_Isotope_Mass>
338.063782028

> <ALogP>
0.20000000000000046

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01567

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Umbelliferone

> <Precursor_SMILES>
OC1=CC=C2C=CC(=O)OC2=C1

> <Precursor_InChI>
InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H

> <Precursor_InChIKey>
ORHBXUUXSCNDEV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
162.0316

$$$$
BTM01568
  CDK     09212211122D

 29 31  0  0  1  0  0  0  0  0999 V2000
   -6.3236   -0.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3238    0.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0243    1.5359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0238    3.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3229    3.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6224    3.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6229    1.5350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9214    3.7859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7253    0.7859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5699   -0.7022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1063   -1.0129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4968   -2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051   -2.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3586    0.2790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3621    1.3939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0506    2.8612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333    0.4348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1839    6.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4222    5.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9135    5.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4631    4.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431    3.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7443    1.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257    1.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1115    0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8396    3.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3304    3.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445    4.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5470    5.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  2  0  0  0  0 
  9  3  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 12 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 14 17  1  6  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 17  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H20N2O12/c18-3-4-10(9(23)12(27-4)17-2-1-5(19)16-15(17)26)28-14-8(22)6(20)7(21)11(29-14)13(24)25/h1-2,4,6-12,14,18,20-23H,3H2,(H,24,25)(H,16,19,26)/t4-,6?,7?,8?,9-,10-,11?,12-,14?/m1/s1

> <InChIKey>
CIIVFCKXPGENDL-PVHCGJJISA-N

> <SMILES>
O=C1N(C=CC(N1)=O)[C@@H]2O[C@H](CO)[C@H]([C@H]2O)OC3OC(C(O)=O)C(C(C3O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H20N2O12

> <Major_Isotope_Mass>
420.10162407999997

> <ALogP>
-2.6348000000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01568

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Uridine

> <Precursor_SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O

> <Precursor_InChI>
InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1

> <Precursor_InChIKey>
DRTQHJPVMGBUCF-XVFCMESISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
244.0695

$$$$
BTM01569
  CDK     09212211122D

 29 31  0  0  1  0  0  0  0  0999 V2000
   -6.6093   -0.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6095    1.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3100    1.8183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3095    3.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6086    4.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9081    3.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9086    1.8175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2071    4.0683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0110    1.0683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8556   -0.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3920   -0.7304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7825   -2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2908   -2.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6443    0.5614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6478    1.6764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3363    3.1437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1524    0.7173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906    2.5058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    0.5810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6512    3.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222    2.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    3.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5953    5.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    6.0719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8553    5.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768    6.9934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9657    4.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3950    4.9661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  2  0  0  0  0 
  9  3  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 12 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 14 17  1  6  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 16  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H20N2O12/c18-3-4-6(20)10(12(27-4)17-2-1-5(19)16-15(17)26)28-14-9(23)7(21)8(22)11(29-14)13(24)25/h1-2,4,6-12,14,18,20-23H,3H2,(H,24,25)(H,16,19,26)/t4-,6-,7?,8?,9?,10-,11?,12-,14?/m1/s1

> <InChIKey>
BUIKRKNWBHMTHG-ZAYZUTAZSA-N

> <SMILES>
O=C1N(C=CC(N1)=O)[C@@H]2O[C@H](CO)[C@H]([C@H]2OC3OC(C(O)=O)C(C(C3O)O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H20N2O12

> <Major_Isotope_Mass>
420.10162407999997

> <ALogP>
-2.6348000000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01569

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Uridine

> <Precursor_SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O

> <Precursor_InChI>
InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1

> <Precursor_InChIKey>
DRTQHJPVMGBUCF-XVFCMESISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
244.0695

$$$$
BTM01570
  CDK     09212211122D

 29 31  0  0  1  0  0  0  0  0999 V2000
   -0.7483    2.7664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475    3.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0480    5.0170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475    5.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6465    5.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6460    3.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3465    2.7662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9451    2.7670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7489    5.7670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6175    5.1575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183    6.2697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1100    6.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9922    7.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    7.5632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5939    7.2516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7089    8.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844    8.9331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6933    4.0844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2022    4.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3156    3.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5976    5.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1056    5.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4839    7.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3643    8.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7604    9.7431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8783    8.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7687    9.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4780    6.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9687    6.6554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  2  0  0  0  0 
  9  3  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 12 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 14 17  1  6  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 13  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H20N2O12/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(28-12)3-27-14-10(23)7(20)8(21)11(29-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,16,18,26)/t4-,6-,7?,8?,9-,10?,11?,12-,14?/m1/s1

> <InChIKey>
XIHBPXSWFMCKFM-XTESZCJMSA-N

> <SMILES>
O=C1N(C=CC(N1)=O)[C@@H]2O[C@H](COC3OC(C(O)=O)C(C(C3O)O)O)[C@H]([C@H]2O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H20N2O12

> <Major_Isotope_Mass>
420.10162407999997

> <ALogP>
-2.6348000000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01570

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Uridine

> <Precursor_SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O

> <Precursor_InChI>
InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1

> <Precursor_InChIKey>
DRTQHJPVMGBUCF-XVFCMESISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
244.0695

$$$$
BTM01571
  CDK     09212211122D

 21 22  0  0  1  0  0  0  0  0999 V2000
   -0.5074    0.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8065    1.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8070    2.8391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1065    3.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4056    2.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4051    1.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1056    0.5882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7041    0.5891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5080    3.5891    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8584    2.9796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8593    4.0917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3510    3.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2331    5.1475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143    5.3852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3529    5.0736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4679    6.0771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7253    6.7551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6070    6.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249    4.9901    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3108    3.5484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0728    4.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  2  0  0  0  0 
  9  3  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 12 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 14 17  1  6  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  2  0  0  0  0 
 19 13  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H12N2O9S/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H,16,17,18)/t4-,6-,7-,8-/m1/s1

> <InChIKey>
OURDJCBWCJFNTQ-XVFCMESISA-N

> <SMILES>
O=C1N(C=CC(N1)=O)[C@@H]2O[C@H](COS(O)(=O)=O)[C@H]([C@H]2O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H12N2O9S

> <Major_Isotope_Mass>
324.02635096399996

> <ALogP>
-1.0389000000000006

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01571

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Uridine

> <Precursor_SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O

> <Precursor_InChI>
InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1

> <Precursor_InChIKey>
DRTQHJPVMGBUCF-XVFCMESISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
244.0695

$$$$
BTM01572
  CDK     09212211122D

 21 22  0  0  1  0  0  0  0  0999 V2000
   -2.6689    1.5595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6691    3.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3696    3.8104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3691    5.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6682    6.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9677    5.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9682    3.8095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2667    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0706    3.0604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0848    1.5723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483    1.2616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1579   -0.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6496   -0.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2961    2.5535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2926    3.6684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6041    5.1357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7880    2.7093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1607    1.6511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6688    1.4952    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202    0.8386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0814    0.0531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  2  0  0  0  0 
  9  3  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 12 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 14 17  1  6  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  2  0  0  0  0 
 19 17  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H12N2O9S/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H,16,17,18)/t4-,6-,7-,8-/m1/s1

> <InChIKey>
FGHPUSRMGRTVHL-XVFCMESISA-N

> <SMILES>
O=C1N(C=CC(N1)=O)[C@@H]2O[C@H](CO)[C@H]([C@H]2O)OS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H12N2O9S

> <Major_Isotope_Mass>
324.026350964

> <ALogP>
-1.0389000000000006

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01572

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Uridine

> <Precursor_SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O

> <Precursor_InChI>
InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1

> <Precursor_InChIKey>
DRTQHJPVMGBUCF-XVFCMESISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
244.0695

$$$$
BTM01573
  CDK     09212211122D

 21 22  0  0  1  0  0  0  0  0999 V2000
    1.4713    5.3381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715    3.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720    3.0872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715    1.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4706    0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7701    1.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706    3.0881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0691    0.8372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    3.8372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2824    5.3253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7460    5.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3555    7.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8472    7.1639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4937    4.3441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4902    3.2292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8017    1.7619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9856    4.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5397   -0.1693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282    1.2980    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4373    2.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7273    1.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  2  0  0  0  0 
  9  3  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 12 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 14 17  1  6  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  2  0  0  0  0 
 19 16  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H12N2O9S/c12-3-4-6(14)7(20-21(16,17)18)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H,16,17,18)/t4-,6-,7-,8-/m1/s1

> <InChIKey>
PNJZVAAGZNJHDA-XVFCMESISA-N

> <SMILES>
O=C1N(C=CC(N1)=O)[C@@H]2O[C@H](CO)[C@H]([C@H]2OS(O)(=O)=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H12N2O9S

> <Major_Isotope_Mass>
324.026350964

> <ALogP>
-1.0389000000000006

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01573

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Uridine

> <Precursor_SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O

> <Precursor_InChI>
InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1

> <Precursor_InChIKey>
DRTQHJPVMGBUCF-XVFCMESISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
244.0695

$$$$
BTM01574
  CDK     09212211122D

 48 51  0  0  1  0  0  0  0  0999 V2000
    5.4362   10.2720    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.3430   11.7691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9457   10.4402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0548    9.2334    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303    7.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643    9.4016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733    8.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172    8.3630    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8260    7.2581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1880    7.8774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4924    7.1368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5028    5.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2091    4.8769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8072    4.8954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1013    5.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4057    4.9150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0909    7.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7865    7.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0223    9.3609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5528    9.6618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9319   11.0273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1299   10.3723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3979    8.5656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0359    8.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5264    8.7289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4323    9.9472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9243    9.7845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5247    8.4208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0162    8.2619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6411    7.2015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1268    7.3652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2408    6.1548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2500    5.8306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8109   10.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3020   10.8317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8944   10.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9714   14.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0805   12.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6801   11.5463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5900   13.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6984   11.8822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1886   12.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5927   13.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1023   13.5762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4987   14.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9034   16.0086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9941   14.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8881   15.6596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  8  7  1  1  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 11 18  1  0  0  0  0 
 10 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8 20  1  0  0  0  0 
 20 21  1  6  0  0  0 
 19 22  1  6  0  0  0 
  4 23  1  0  0  0  0 
  1 24  1  0  0  0  0 
 25 24  1  1  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  1  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 25 31  1  0  0  0  0 
 31 32  1  1  0  0  0 
 30 33  1  6  0  0  0 
 27 34  1  6  0  0  0 
 34 35  1  0  0  0  0 
  1 36  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  2  0  0  0  0 
 38 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 35  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 43 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 45 47  1  0  0  0  0 
 40 47  1  0  0  0  0 
 47 48  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H32N2O23P2/c24-7-1-2-23(21(35)22-7)17-13(30)9(26)6(42-17)4-41-47(36,37)46-48(38,39)45-20-15(32)10(27)8(25)5(43-20)3-40-19-14(31)11(28)12(29)16(44-19)18(33)34/h1-2,5-6,8-17,19-20,25-32H,3-4H2,(H,33,34)(H,36,37)(H,38,39)(H,22,24,35)/t5-,6-,8-,9-,10+,11?,12?,13-,14?,15-,16?,17-,19?,20-/m1/s1

> <InChIKey>
QENSYUDRZZTHSA-HFTUFGNDSA-N

> <SMILES>
P(=O)(OP(=O)(OC[C@H]1O[C@@H](N2C(=O)NC(=O)C=C2)[C@@H]([C@@H]1O)O)O)(O[C@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)O)COC4OC(C(O)=O)C(C(C4O)O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H32N2O23P2

> <Major_Isotope_Mass>
742.087108544

> <ALogP>
-4.7547999999999995

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01574

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Uridine diphosphate glucose

> <Precursor_SMILES>
OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@H](O)[C@@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1

> <Precursor_InChIKey>
HSCJRCZFDFQWRP-JZMIEXBBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
566.0550

$$$$
BTM01575
  CDK     09212211122D

 48 51  0  0  1  0  0  0  0  0999 V2000
    0.5172   10.0783    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8795    8.6227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534    9.4688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0666   10.3510    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9049   11.5949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4371    9.7414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6503   10.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0209   10.0140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3158   10.7635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4278    9.7625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8947   10.0756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3569   11.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3521   12.6172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8239   11.8165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8287   10.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2956   11.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3665    9.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8995    8.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8227    8.3980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3308    8.5539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3273    7.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5740    7.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871   11.3925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6746   11.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0451   12.1796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2761   11.2910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497   11.8957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8112   13.3769    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1855   13.9780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012   14.2733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2066   13.6608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9970   14.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7687   15.7639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8597   11.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2324   11.6137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0135   10.1824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3267   15.7633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9499   15.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7770   13.6780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7459   16.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3682   15.4673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1433   16.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3148   17.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1112   18.7395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7135   18.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8911   19.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9174   17.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2957   18.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  8  7  1  6  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 11 18  1  0  0  0  0 
 10 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8 20  1  0  0  0  0 
 20 21  1  1  0  0  0 
 19 22  1  1  0  0  0 
  4 23  1  0  0  0  0 
  1 24  1  0  0  0  0 
 25 24  1  6  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  6  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 25 31  1  0  0  0  0 
 31 32  1  6  0  0  0 
 30 33  1  1  0  0  0 
 27 34  1  1  0  0  0 
 34 35  1  0  0  0  0 
  1 36  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  2  0  0  0  0 
 38 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 33  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 43 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 45 47  1  0  0  0  0 
 40 47  1  0  0  0  0 
 47 48  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H32N2O23P2/c24-3-5-9(27)15(43-19-13(31)10(28)11(29)16(44-19)18(33)34)14(32)20(42-5)45-48(38,39)46-47(36,37)40-4-6-8(26)12(30)17(41-6)23-2-1-7(25)22-21(23)35/h1-2,5-6,8-17,19-20,24,26-32H,3-4H2,(H,33,34)(H,36,37)(H,38,39)(H,22,25,35)/t5-,6-,8-,9-,10?,11?,12-,13?,14-,15+,16?,17-,19?,20-/m1/s1

> <InChIKey>
ZWHLIYSMKIJROA-XPGBOFFRSA-N

> <SMILES>
P(=O)(OP(=O)(OC[C@H]1O[C@@H](N2C(=O)NC(=O)C=C2)[C@@H]([C@@H]1O)O)O)(O[C@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)OC4OC(C(O)=O)C(C(C4O)O)O)CO)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H32N2O23P2

> <Major_Isotope_Mass>
742.0871085439999

> <ALogP>
-4.7547999999999995

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01575

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Uridine diphosphate glucose

> <Precursor_SMILES>
OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@H](O)[C@@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1

> <Precursor_InChIKey>
HSCJRCZFDFQWRP-JZMIEXBBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
566.0550

$$$$
BTM01576
  CDK     09212211122D

 48 51  0  0  1  0  0  0  0  0999 V2000
   -1.4150    8.9928    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8291    7.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9067    9.1502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5163   10.5208    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6203   12.0172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0080   10.6782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6176   12.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1093   12.2061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8560   13.5027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3195   13.1918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4334   14.1964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1197   15.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6926   16.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2336   16.6687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6612   16.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7751   17.2102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9749   14.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8610   13.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4777   11.7076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1078   11.0966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7961    9.6293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7775   10.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0607   10.8831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5329   10.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589   10.0486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5806    8.6635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0725    8.5004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9530    9.7025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4437    9.5359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3533   11.0838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8393   11.2506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2353   12.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2437   12.2909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6771    7.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1683    6.9649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0671    8.3347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9061   15.9175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0147   14.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6137   13.3359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5242   14.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321   13.6730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224   13.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   15.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367   15.3687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336   16.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389   17.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290   16.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8235   17.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  8  7  1  6  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 11 18  1  0  0  0  0 
 10 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8 20  1  0  0  0  0 
 20 21  1  1  0  0  0 
 19 22  1  1  0  0  0 
  4 23  1  0  0  0  0 
  1 24  1  0  0  0  0 
 25 24  1  6  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  6  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 25 31  1  0  0  0  0 
 31 32  1  6  0  0  0 
 30 33  1  1  0  0  0 
 27 34  1  1  0  0  0 
 34 35  1  0  0  0  0 
  1 36  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  2  0  0  0  0 
 38 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 32  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 43 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 45 47  1  0  0  0  0 
 40 47  1  0  0  0  0 
 47 48  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H32N2O23P2/c24-3-5-8(26)11(29)16(44-19-14(32)10(28)12(30)15(43-19)18(33)34)20(42-5)45-48(38,39)46-47(36,37)40-4-6-9(27)13(31)17(41-6)23-2-1-7(25)22-21(23)35/h1-2,5-6,8-17,19-20,24,26-32H,3-4H2,(H,33,34)(H,36,37)(H,38,39)(H,22,25,35)/t5-,6-,8-,9-,10?,11+,12?,13-,14?,15?,16-,17-,19?,20-/m1/s1

> <InChIKey>
MMWGNAOOJPXOFB-PZEKMLSNSA-N

> <SMILES>
P(=O)(OP(=O)(OC[C@H]1O[C@@H](N2C(=O)NC(=O)C=C2)[C@@H]([C@@H]1O)O)O)(O[C@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3OC4OC(C(O)=O)C(C(C4O)O)O)O)CO)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H32N2O23P2

> <Major_Isotope_Mass>
742.087108544

> <ALogP>
-4.7547999999999995

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01576

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Uridine diphosphate glucose

> <Precursor_SMILES>
OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@H](O)[C@@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1

> <Precursor_InChIKey>
HSCJRCZFDFQWRP-JZMIEXBBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
566.0550

$$$$
BTM01577
  CDK     09212211122D

 48 51  0  0  1  0  0  0  0  0999 V2000
   14.8292   22.9539    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.7436   24.4514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3395   23.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4424   21.9274    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.0106   20.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9528   22.1032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0557   20.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5660   21.0768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5516   19.9771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1928   20.6034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8846   19.8695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8666   18.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1564   17.6030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584   17.6348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682   18.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600   17.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863   19.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5944   20.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3661   22.0859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8371   22.3794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4650   23.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2636   23.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7821   21.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4218   21.5759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9114   21.4001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8236   22.6137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3147   22.4435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.9081   21.0767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.3988   20.9101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0183   19.8619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5048   20.0333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6126   18.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6202   18.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2074   23.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6977   23.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2891   23.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4020   14.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8059   15.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3158   15.9005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6999   16.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1037   18.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9999   19.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4801   19.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3746   20.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0840   17.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5735   17.7902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1801   16.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7727   15.3845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  8  7  1  1  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 11 18  1  0  0  0  0 
 10 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8 20  1  0  0  0  0 
 20 21  1  6  0  0  0 
 19 22  1  6  0  0  0 
  4 23  1  0  0  0  0 
  1 24  1  0  0  0  0 
 25 24  1  1  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  1  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 25 31  1  0  0  0  0 
 31 32  1  1  0  0  0 
 30 33  1  6  0  0  0 
 27 34  1  6  0  0  0 
 34 35  1  0  0  0  0 
  1 36  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  2  0  0  0  0 
 38 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 29  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 43 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 45 47  1  0  0  0  0 
 40 47  1  0  0  0  0 
 47 48  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H32N2O23P2/c24-3-5-15(43-19-13(31)9(27)10(28)16(44-19)18(33)34)11(29)14(32)20(42-5)45-48(38,39)46-47(36,37)40-4-6-8(26)12(30)17(41-6)23-2-1-7(25)22-21(23)35/h1-2,5-6,8-17,19-20,24,26-32H,3-4H2,(H,33,34)(H,36,37)(H,38,39)(H,22,25,35)/t5-,6-,8-,9?,10?,11-,12-,13?,14-,15-,16?,17-,19?,20-/m1/s1

> <InChIKey>
QALCBMZAWIVRCX-GNHSXMBSSA-N

> <SMILES>
P(=O)(OP(=O)(OC[C@H]1O[C@@H](N2C(=O)NC(=O)C=C2)[C@@H]([C@@H]1O)O)O)(O[C@H]3O[C@@H]([C@@H](OC4OC(C(O)=O)C(C(C4O)O)O)[C@@H]([C@H]3O)O)CO)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H32N2O23P2

> <Major_Isotope_Mass>
742.0871085439999

> <ALogP>
-4.7547999999999995

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01577

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Uridine diphosphate glucose

> <Precursor_SMILES>
OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@H](O)[C@@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1

> <Precursor_InChIKey>
HSCJRCZFDFQWRP-JZMIEXBBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
566.0550

$$$$
BTM01578
  CDK     09212211122D

 48 51  0  0  1  0  0  0  0  0999 V2000
  -10.0853   -1.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6742   -2.8551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5932   -1.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9808    0.1110    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8736    1.6072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4887    0.2653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8763    1.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3843    1.7888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6349    3.0838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720    2.7698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0560    3.7721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3666    5.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7927    5.7056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2506    6.2427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1760    5.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2920    6.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4866    4.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706    3.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0169    1.2853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3881    0.6772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7028   -0.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187    0.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4356    0.4764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9649   -0.1975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4569   -0.3518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.0816   -1.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5738   -1.8955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.4518   -0.6916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -16.9428   -0.8551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8492    0.6884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.3348    0.8521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.7280    2.2239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7370    1.8975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1813   -3.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6728   -3.4266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4346   -2.0678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3499   -5.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3429   -3.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6385   -3.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0404   -3.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332   -1.7283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7202   -0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8696   -0.9735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581   -3.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8512   -4.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7534   -3.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7642   -5.4799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  8  7  1  1  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 11 18  1  0  0  0  0 
 10 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8 20  1  0  0  0  0 
 20 21  1  6  0  0  0 
 19 22  1  6  0  0  0 
  4 23  1  0  0  0  0 
  1 24  1  0  0  0  0 
 25 24  1  1  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  1  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 25 31  1  0  0  0  0 
 31 32  1  1  0  0  0 
 30 33  1  6  0  0  0 
 27 34  1  6  0  0  0 
 34 35  1  0  0  0  0 
  1 36  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  2  0  0  0  0 
 38 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 22  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 43 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 45 47  1  0  0  0  0 
 40 47  1  0  0  0  0 
 47 48  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H32N2O23P2/c24-3-5-8(26)10(28)14(32)20(42-5)45-48(38,39)46-47(36,37)40-4-6-9(27)15(17(41-6)23-2-1-7(25)22-21(23)35)43-19-13(31)11(29)12(30)16(44-19)18(33)34/h1-2,5-6,8-17,19-20,24,26-32H,3-4H2,(H,33,34)(H,36,37)(H,38,39)(H,22,25,35)/t5-,6-,8-,9-,10+,11?,12?,13?,14-,15-,16?,17-,19?,20-/m1/s1

> <InChIKey>
SVQMABFZIBSRIE-UFVYDDMWSA-N

> <SMILES>
P(=O)(OP(=O)(OC[C@H]1O[C@@H](N2C(=O)NC(=O)C=C2)[C@@H]([C@@H]1O)OC3OC(C(O)=O)C(C(C3O)O)O)O)(O[C@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H32N2O23P2

> <Major_Isotope_Mass>
742.087108544

> <ALogP>
-4.7547999999999995

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01578

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Uridine diphosphate glucose

> <Precursor_SMILES>
OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@H](O)[C@@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1

> <Precursor_InChIKey>
HSCJRCZFDFQWRP-JZMIEXBBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
566.0550

$$$$
BTM01579
  CDK     09212211122D

 48 51  0  0  1  0  0  0  0  0999 V2000
   -7.1016    9.7117    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6145    8.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8025    8.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5035    9.7119    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5394   10.8610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2044    8.9620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9054    9.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063    8.9622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7600    9.5718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7609    8.4597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2526    8.6172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8620    9.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9795   11.2017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3537   10.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2360    8.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7278    9.0897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6267    7.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350    7.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0161    7.1661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4512    7.4776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5661    6.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6272    5.7963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4678   10.8609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1017   11.2117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4008   11.9616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7181   11.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0208   11.9524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.0260   13.4424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.3297   14.1842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7287   14.2069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4060   13.4516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1101   14.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7390   15.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3170   11.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6188   11.9428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5788    9.9721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    1.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9332    2.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0445    3.6145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050    3.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1877    4.5325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545    5.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3585    4.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7869    4.4642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0351    2.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432    1.5067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5990    2.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2783    0.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  8  7  1  1  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 11 18  1  0  0  0  0 
 10 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8 20  1  0  0  0  0 
 20 21  1  6  0  0  0 
 19 22  1  6  0  0  0 
  4 23  1  0  0  0  0 
  1 24  1  0  0  0  0 
 25 24  1  1  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  1  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 25 31  1  0  0  0  0 
 31 32  1  1  0  0  0 
 30 33  1  6  0  0  0 
 27 34  1  6  0  0  0 
 34 35  1  0  0  0  0 
  1 36  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  2  0  0  0  0 
 38 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 21  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 43 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 45 47  1  0  0  0  0 
 40 47  1  0  0  0  0 
 47 48  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H32N2O23P2/c24-3-5-8(26)9(27)13(31)20(42-5)45-48(38,39)46-47(36,37)40-4-6-15(14(32)17(41-6)23-2-1-7(25)22-21(23)35)43-19-12(30)10(28)11(29)16(44-19)18(33)34/h1-2,5-6,8-17,19-20,24,26-32H,3-4H2,(H,33,34)(H,36,37)(H,38,39)(H,22,25,35)/t5-,6-,8-,9+,10?,11?,12?,13-,14-,15-,16?,17-,19?,20-/m1/s1

> <InChIKey>
OZLTZKVTEYIYGD-WBJBOHPZSA-N

> <SMILES>
P(=O)(OP(=O)(OC[C@H]1O[C@@H](N2C(=O)NC(=O)C=C2)[C@@H]([C@@H]1OC3OC(C(O)=O)C(C(C3O)O)O)O)O)(O[C@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H32N2O23P2

> <Major_Isotope_Mass>
742.0871085439999

> <ALogP>
-4.7547999999999995

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01579

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Uridine diphosphate glucose

> <Precursor_SMILES>
OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@H](O)[C@@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1

> <Precursor_InChIKey>
HSCJRCZFDFQWRP-JZMIEXBBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
566.0550

$$$$
BTM01580
  CDK     09212211122D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.7423   15.2303    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3283   16.6720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2506   15.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411   13.7023    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5370   12.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1494   13.5449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4602   12.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519   12.0170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6986   10.7205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1621   11.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2760   10.0267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9623    8.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5353    8.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0762    7.5545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5038    8.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6177    7.0129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8175    9.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7036   10.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203   12.5156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9504   13.1265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6388   14.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202   13.2642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0967   13.3401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6245   14.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1162   14.1745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7380   15.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2299   15.7227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1103   14.5206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6011   14.6872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5107   13.1394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9967   12.9725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3927   11.5995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4010   11.9322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8345   17.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3256   17.2582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0903   15.8884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7033   16.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2122   16.0483    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6314   14.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8666   15.3853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  8  7  1  6  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 11 18  1  0  0  0  0 
 10 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8 20  1  0  0  0  0 
 20 21  1  1  0  0  0 
 19 22  1  1  0  0  0 
  4 23  1  0  0  0  0 
  1 24  1  0  0  0  0 
 25 24  1  6  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  6  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 25 31  1  0  0  0  0 
 31 32  1  6  0  0  0 
 30 33  1  1  0  0  0 
 27 34  1  1  0  0  0 
 34 35  1  0  0  0  0 
  1 36  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  2  0  0  0  0 
 38 40  2  0  0  0  0 
 38 35  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H24N2O20P2S/c18-7-1-2-17(15(24)16-7)13-11(22)9(20)5(34-13)3-32-38(25,26)37-39(27,28)36-14-12(23)10(21)8(19)6(35-14)4-33-40(29,30)31/h1-2,5-6,8-14,19-23H,3-4H2,(H,25,26)(H,27,28)(H,16,18,24)(H,29,30,31)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1

> <InChIKey>
HEYZHDUTUNSYJV-JZMIEXBBSA-N

> <SMILES>
P(=O)(OP(=O)(OC[C@H]1O[C@@H](N2C(=O)NC(=O)C=C2)[C@@H]([C@@H]1O)O)O)(O[C@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)O)COS(O)(=O)=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H24N2O20P2S

> <Major_Isotope_Mass>
646.0118354280002

> <ALogP>
-3.1589000000000005

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01580

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Uridine diphosphate glucose

> <Precursor_SMILES>
OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@H](O)[C@@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1

> <Precursor_InChIKey>
HSCJRCZFDFQWRP-JZMIEXBBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
566.0550

$$$$
BTM01581
  CDK     09212211122D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -3.0567   -2.3140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7600   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -2.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300   -0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1300    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4200   -0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4200   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1300   -2.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7180   -2.3118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7600   -0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0600    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0600    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3577    2.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3550    4.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0414    5.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330    6.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3195    7.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3075    8.9561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6315    6.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9241    7.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6414    5.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9448    4.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299    7.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7218    8.9473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350    6.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  2 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 11 17  1  0  0  0  0 
 18 15  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H16O10/c20-7-1-3-10-9-4-2-8(6-11(9)18(26)28-12(10)5-7)27-19-15(23)13(21)14(22)16(29-19)17(24)25/h1-6,13-16,19-23H,(H,24,25)

> <InChIKey>
QMPHAAMUHRNZSL-UHFFFAOYSA-N

> <SMILES>
O=C1OC2=C(C=CC(=C2)O)C3=C1C=C(OC4OC(C(O)C(O)C4O)C(O)=O)C=C3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H16O10

> <Major_Isotope_Mass>
404.07434671199997

> <ALogP>
0.9683999999999978

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01581

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Urolithin A

> <Precursor_SMILES>
OC1=CC2=C(C=C1)C1=C(C=C(O)C=C1)C(=O)O2

> <Precursor_InChI>
InChI=1S/C13H8O4/c14-7-1-3-9-10-4-2-8(15)6-12(10)17-13(16)11(9)5-7/h1-6,14-15H

> <Precursor_InChIKey>
RIUPLDUFZCXCHM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
228.0422

$$$$
BTM01582
  CDK     09212211122D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -3.0567   -2.3140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7600   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -2.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300   -0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1300    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4200   -0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4200   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1300   -2.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7180   -2.3118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7600   -0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0600    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0600    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3577    2.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0181   -1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3344   -2.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6380   -1.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6453   -0.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9499    0.6538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3490    0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3612    2.1799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0253   -0.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7304    0.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9333   -2.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2361   -1.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9258   -3.8328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  2 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 11 17  1  0  0  0  0 
 18 10  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H16O10/c20-7-1-3-9-10-4-2-8(6-12(10)28-18(26)11(9)5-7)27-19-15(23)13(21)14(22)16(29-19)17(24)25/h1-6,13-16,19-23H,(H,24,25)

> <InChIKey>
KXBXNRJGUDTJQS-UHFFFAOYSA-N

> <SMILES>
O=C1OC2=C(C=CC(=C2)OC3OC(C(O)C(O)C3O)C(O)=O)C4=C1C=C(O)C=C4

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H16O10

> <Major_Isotope_Mass>
404.07434671199997

> <ALogP>
0.9683999999999978

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01582

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Urolithin A

> <Precursor_SMILES>
OC1=CC2=C(C=C1)C1=C(C=C(O)C=C1)C(=O)O2

> <Precursor_InChI>
InChI=1S/C13H8O4/c14-7-1-3-9-10-4-2-8(15)6-12(10)17-13(16)11(9)5-7/h1-6,14-15H

> <Precursor_InChIKey>
RIUPLDUFZCXCHM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
228.0422

$$$$
BTM01583
  CDK     09212211122D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -3.0567   -2.3140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7600   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -2.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300   -0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1300    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4200   -0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4200   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1300   -2.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7180   -2.3118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7600   -0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0600    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0600    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0181   -1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3344   -2.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6380   -1.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6453   -0.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9499    0.6538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3490    0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3612    2.1799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0253   -0.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7304    0.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9333   -2.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2361   -1.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9258   -3.8328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  2 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 11 16  1  0  0  0  0 
 17 10  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H16O9/c20-13-14(21)16(17(23)24)28-19(15(13)22)26-8-5-6-10-9-3-1-2-4-11(9)18(25)27-12(10)7-8/h1-7,13-16,19-22H,(H,23,24)

> <InChIKey>
MHBWCULXQBVPQT-UHFFFAOYSA-N

> <SMILES>
O=C1OC2=C(C=CC(=C2)OC3OC(C(O)C(O)C3O)C(O)=O)C4=C1C=CC=C4

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H16O9

> <Major_Isotope_Mass>
388.079432092

> <ALogP>
1.1083999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01583

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Urolithin B

> <Precursor_SMILES>
OC1=CC2=C(C=C1)C1=CC=CC=C1C(=O)O2

> <Precursor_InChI>
InChI=1S/C13H8O3/c14-8-5-6-10-9-3-1-2-4-11(9)13(15)16-12(10)7-8/h1-7,14H

> <Precursor_InChIKey>
WXUQMTRHPNOXBV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
212.0473

$$$$
BTM01584
  CDK     09212211122D

 72 77  0  0  0  0  0  0  0  0999 V2000
    2.3082   -1.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8011   -1.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4207   -3.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6742   -0.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0546    0.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584    1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584    2.5429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7584    3.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290    2.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3219    2.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1943    0.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6873    1.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3078    2.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5597   -0.0819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7584    4.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584    5.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584    4.7929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1316    5.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316    4.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7316    5.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0316    4.7929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0316    3.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7316    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316    3.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1316    2.5429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1316    1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584    0.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7279    0.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023    2.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4284    2.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3008    1.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6803   -0.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7938    1.2779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475   -0.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9155   -2.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5351   -4.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0280   -4.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619   -5.2246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4354    2.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6610    4.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681    4.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7043    3.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973    3.3883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0838    1.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2209    0.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6529   -1.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1458   -1.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7654   -0.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0190   -2.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889    7.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378    7.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8123    8.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3050    8.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232    6.7870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    9.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856    8.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326    9.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419   10.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2346   10.7391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237   12.2538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9982   13.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3773   14.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2477   16.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309   15.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5979   17.1628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637   14.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8573   14.4343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4814   13.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1052   11.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6246   17.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947   18.6669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8686   17.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  5  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  3  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  6 27  2  0  0  0  0 
 26 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 24 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  1  0  0  0  0 
 28 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 22 39  1  0  0  0  0 
 39 40  2  0  0  0  0 
 20 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  2  0  0  0  0 
 42 44  1  0  0  0  0 
 39 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 47 48  2  0  0  0  0 
 47 49  1  0  0  0  0 
 18 50  1  0  0  0  0 
 50 51  2  0  0  0  0 
 16 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52 53  1  0  0  0  0 
 53 54  2  0  0  0  0 
 53 55  1  0  0  0  0 
 50 56  1  0  0  0  0 
 56 57  1  0  0  0  0 
 57 58  1  0  0  0  0 
 58 59  2  0  0  0  0 
 58 60  1  0  0  0  0 
 61 60  1  0  0  0  0 
 61 62  1  0  0  0  0 
 62 63  1  0  0  0  0 
 63 64  1  0  0  0  0 
 64 65  1  0  0  0  0 
 64 66  1  0  0  0  0 
 66 67  1  0  0  0  0 
 66 68  1  0  0  0  0 
 61 68  1  0  0  0  0 
 68 69  1  0  0  0  0 
 63 70  1  0  0  0  0 
 70 71  1  0  0  0  0 
 70 72  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C46H46N4O22/c51-33(52)5-1-17-21(9-36(57)58)29-14-26-19(3-7-35(55)56)23(11-38(61)62)31(49-26)16-28-20(4-8-40(65)71-46-43(68)41(66)42(67)44(72-46)45(69)70)24(12-39(63)64)32(50-28)15-27-18(2-6-34(53)54)22(10-37(59)60)30(48-27)13-25(17)47-29/h13-16,41-44,46-47,50,66-68H,1-12H2,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,69,70)/b25-13-,26-14?,27-15-,28-16+,29-14-,30-13-,31-16-,32-15-

> <InChIKey>
LDYYQKUJYLVSBP-RAPPPGFMSA-N

> <SMILES>
O=C(O)CC=1C=2N=C(C1CCC(=O)O)/C=C/3\NC(=CC4=N/C(=C\C=5NC(C2)=C(C5CC(=O)O)CCC(=O)O)/C(=C4CC(=O)O)CCC(=O)O)C(=C3CC(=O)O)CCC(=O)OC6OC(C(O)C(O)C6O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C46H46N4O22

> <Major_Isotope_Mass>
1006.260369112

> <ALogP>
0.5668

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01584

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Uroporphyrin I

> <Precursor_SMILES>
OC(=O)CCC1=C(CC(O)=O)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(CC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CC(O)=O)=C4CCC(O)=O)/C(CC(O)=O)=C3CCC(O)=O

> <Precursor_InChI>
InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-

> <Precursor_InChIKey>
DAFUFNRZWDWXJP-JRHDEHKPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
830.2282

$$$$
BTM01585
  CDK     09212211122D

 72 77  0  0  0  0  0  0  0  0999 V2000
    2.3082   -1.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8011   -1.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4207   -3.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6742   -0.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0546    0.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584    1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584    2.5429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7584    3.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290    2.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3219    2.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1943    0.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6873    1.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3078    2.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5597   -0.0819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7584    4.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584    5.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584    4.7929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1316    5.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316    4.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7316    5.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0316    4.7929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0316    3.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7316    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316    3.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1316    2.5429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1316    1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584    0.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7279    0.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023    2.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4284    2.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3008    1.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6803   -0.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7938    1.2779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475   -0.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9155   -2.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5351   -4.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0280   -4.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619   -5.2246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4354    2.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6610    4.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681    4.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7043    3.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973    3.3883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0838    1.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2209    0.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6529   -1.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1458   -1.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7654   -0.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0190   -2.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889    7.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378    7.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8123    8.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3050    8.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232    6.7870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    9.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856    8.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326    9.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419   10.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2346   10.7391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237   12.2538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6722    9.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5615   10.4548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0556   10.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6743    8.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1679    8.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8073    7.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4347    6.3632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2909    7.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4213    6.6467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9257   11.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4189   11.3917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3026   12.8987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  5  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  3  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  6 27  2  0  0  0  0 
 26 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 24 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  1  0  0  0  0 
 28 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 22 39  1  0  0  0  0 
 39 40  2  0  0  0  0 
 20 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  2  0  0  0  0 
 42 44  1  0  0  0  0 
 39 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 47 48  2  0  0  0  0 
 47 49  1  0  0  0  0 
 18 50  1  0  0  0  0 
 50 51  2  0  0  0  0 
 16 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52 53  1  0  0  0  0 
 53 54  2  0  0  0  0 
 53 55  1  0  0  0  0 
 50 56  1  0  0  0  0 
 56 57  1  0  0  0  0 
 57 58  1  0  0  0  0 
 58 59  2  0  0  0  0 
 58 60  1  0  0  0  0 
 61 55  1  0  0  0  0 
 61 62  1  0  0  0  0 
 62 63  1  0  0  0  0 
 63 64  1  0  0  0  0 
 64 65  1  0  0  0  0 
 64 66  1  0  0  0  0 
 66 67  1  0  0  0  0 
 66 68  1  0  0  0  0 
 61 68  1  0  0  0  0 
 68 69  1  0  0  0  0 
 63 70  1  0  0  0  0 
 70 71  1  0  0  0  0 
 70 72  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C46H46N4O22/c51-33(52)5-1-17-21(9-37(59)60)29-13-26-18(2-6-34(53)54)22(10-38(61)62)31(48-26)15-28-20(4-8-36(57)58)24(12-40(65)71-46-43(68)41(66)42(67)44(72-46)45(69)70)32(50-28)16-27-19(3-7-35(55)56)23(11-39(63)64)30(49-27)14-25(17)47-29/h13-16,41-44,46-47,50,66-68H,1-12H2,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,69,70)/b25-14-,26-13?,27-16-,28-15+,29-13-,30-14-,31-15-,32-16-

> <InChIKey>
FOEHNGGIUXTHFY-QSRBBPDHSA-N

> <SMILES>
O=C(O)CC=1C=2N=C(C1CCC(=O)O)/C=C/3\NC(=CC4=N/C(=C\C=5NC(C2)=C(C5CC(=O)O)CCC(=O)O)/C(=C4CC(=O)O)CCC(=O)O)C(=C3CC(=O)OC6OC(C(O)C(O)C6O)C(O)=O)CCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C46H46N4O22

> <Major_Isotope_Mass>
1006.260369112

> <ALogP>
0.5668

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01585

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Uroporphyrin I

> <Precursor_SMILES>
OC(=O)CCC1=C(CC(O)=O)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(CC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CC(O)=O)=C4CCC(O)=O)/C(CC(O)=O)=C3CCC(O)=O

> <Precursor_InChI>
InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-

> <Precursor_InChIKey>
DAFUFNRZWDWXJP-JRHDEHKPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
830.2282

$$$$
BTM01586
  CDK     09212211122D

 72 77  0  0  0  0  0  0  0  0999 V2000
    2.2270   -1.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7199   -1.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3395   -2.9908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5931   -0.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9734    0.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3772    1.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3772    2.7765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772    3.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7478    2.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2407    2.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1131    1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2266    2.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4785    0.1517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772    5.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3772    5.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772    5.0265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2128    5.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5128    5.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8128    5.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1128    5.0265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1128    3.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8128    2.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5128    3.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2128    2.7765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2128    1.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772    0.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091    0.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5835    2.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5541    2.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4266    1.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8060   -0.0926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9195    1.4184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0236   -1.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5164   -1.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1361   -3.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2629   -4.4485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6289   -3.3753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5166    3.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7422    4.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493    4.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6231    3.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161    3.6219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026    2.1108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3021    0.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4547   -1.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402   -3.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2526   -3.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1134   -4.9735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3077    7.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8566    7.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311    8.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2238    8.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8420    7.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0983    9.6060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5668    8.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514    9.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231   11.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3158   10.9727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049   12.4874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4938   -6.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166   -6.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6418   -7.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214   -9.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066  -10.4340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213   -8.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863  -10.1637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3570   -7.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8504   -7.4136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1351   -7.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7597   -9.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0039   -6.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  5  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  3  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  6 27  2  0  0  0  0 
 26 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 24 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  1  0  0  0  0 
 28 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 22 39  1  0  0  0  0 
 39 40  2  0  0  0  0 
 20 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  2  0  0  0  0 
 42 44  1  0  0  0  0 
 39 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 47 48  2  0  0  0  0 
 47 49  1  0  0  0  0 
 18 50  1  0  0  0  0 
 50 51  2  0  0  0  0 
 16 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52 53  1  0  0  0  0 
 53 54  2  0  0  0  0 
 53 55  1  0  0  0  0 
 50 56  1  0  0  0  0 
 56 57  1  0  0  0  0 
 57 58  1  0  0  0  0 
 58 59  2  0  0  0  0 
 58 60  1  0  0  0  0 
 61 49  1  0  0  0  0 
 61 62  1  0  0  0  0 
 62 63  1  0  0  0  0 
 63 64  1  0  0  0  0 
 64 65  1  0  0  0  0 
 64 66  1  0  0  0  0 
 66 67  1  0  0  0  0 
 66 68  1  0  0  0  0 
 61 68  1  0  0  0  0 
 68 69  1  0  0  0  0 
 63 70  1  0  0  0  0 
 70 71  1  0  0  0  0 
 70 72  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C46H46N4O22/c51-33(52)5-1-17-21(9-36(57)58)29-14-26-19(3-7-35(55)56)23(11-38(61)62)31(49-26)16-28-20(4-8-40(65)71-46-43(68)41(66)42(67)44(72-46)45(69)70)24(12-39(63)64)32(50-28)15-27-18(2-6-34(53)54)22(10-37(59)60)30(48-27)13-25(17)47-29/h13-16,41-44,46,48-49,66-68H,1-12H2,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,69,70)/b25-13-,26-14-,27-15+,28-16?,29-14-,30-13-,31-16-,32-15-

> <InChIKey>
HBTVPKGYWYBRRV-GHQPWMPDSA-N

> <SMILES>
O=C(O)CC=1C=2N=C(C1CCC(=O)O)/C=C/3\NC(=CC4=N/C(=C\C=5NC(C2)=C(C5CC(=O)O)CCC(=O)O)/C(=C4CC(=O)O)CCC(=O)OC6OC(C(O)C(O)C6O)C(O)=O)C(=C3CC(=O)O)CCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C46H46N4O22

> <Major_Isotope_Mass>
1006.260369112

> <ALogP>
0.5668

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01586

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Uroporphyrin I

> <Precursor_SMILES>
OC(=O)CCC1=C(CC(O)=O)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(CC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CC(O)=O)=C4CCC(O)=O)/C(CC(O)=O)=C3CCC(O)=O

> <Precursor_InChI>
InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-

> <Precursor_InChIKey>
DAFUFNRZWDWXJP-JRHDEHKPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
830.2282

$$$$
BTM01587
  CDK     09212211122D

 72 77  0  0  0  0  0  0  0  0999 V2000
   -5.6417   -0.9971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7339    0.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1704   -0.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3895    1.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9530    1.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6654    0.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5355    1.9146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8257    3.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4528    3.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3252    4.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8181    4.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6906    5.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0700    7.0483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1835    5.5372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958    4.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2758    3.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0143    2.4153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278    1.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7179    0.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1379   -0.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4280   -1.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982   -2.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782   -1.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880   -0.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8320   -0.0363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9618   -1.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3753   -0.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1496   -2.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3693   -2.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5086   -4.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1634   -5.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7266   -6.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549   -6.6398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7710   -3.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2196   -4.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8410   -5.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9693   -6.6210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3340   -5.5447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0105   -1.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5107   -0.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6383    1.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574    3.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2525    5.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3836    3.2869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050   -2.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698   -4.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776   -5.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1589   -5.3228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6219   -7.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2454    3.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266    4.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694    5.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4762    6.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599    6.5627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8189    8.4563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1720    3.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0423    2.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5355    2.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1584    3.9078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4059    1.3216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5998    5.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1103    6.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7363    7.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8739    8.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5028   10.0569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3739    8.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5097    9.7885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7374    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2438    7.0392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2297    7.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8552    8.9835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0978    6.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  5  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  3  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  6 27  2  0  0  0  0 
 26 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 24 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  1  0  0  0  0 
 28 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 22 39  1  0  0  0  0 
 39 40  2  0  0  0  0 
 20 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  2  0  0  0  0 
 42 44  1  0  0  0  0 
 39 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 47 48  2  0  0  0  0 
 47 49  1  0  0  0  0 
 18 50  1  0  0  0  0 
 50 51  2  0  0  0  0 
 16 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52 53  1  0  0  0  0 
 53 54  2  0  0  0  0 
 53 55  1  0  0  0  0 
 50 56  1  0  0  0  0 
 56 57  1  0  0  0  0 
 57 58  1  0  0  0  0 
 58 59  2  0  0  0  0 
 58 60  1  0  0  0  0 
 61 44  1  0  0  0  0 
 61 62  1  0  0  0  0 
 62 63  1  0  0  0  0 
 63 64  1  0  0  0  0 
 64 65  1  0  0  0  0 
 64 66  1  0  0  0  0 
 66 67  1  0  0  0  0 
 66 68  1  0  0  0  0 
 61 68  1  0  0  0  0 
 68 69  1  0  0  0  0 
 63 70  1  0  0  0  0 
 70 71  1  0  0  0  0 
 70 72  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C46H46N4O22/c51-33(52)5-1-17-21(9-37(59)60)29-13-26-18(2-6-34(53)54)22(10-38(61)62)31(48-26)15-28-20(4-8-36(57)58)24(12-40(65)71-46-43(68)41(66)42(67)44(72-46)45(69)70)32(50-28)16-27-19(3-7-35(55)56)23(11-39(63)64)30(49-27)14-25(17)47-29/h13-16,41-44,46,48-49,66-68H,1-12H2,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,69,70)/b25-14-,26-13-,27-16+,28-15?,29-13-,30-14-,31-15-,32-16-

> <InChIKey>
UGKOJJLFPSKGSQ-RVQVSEFHSA-N

> <SMILES>
O=C(O)CC=1C=2N=C(C1CCC(=O)O)/C=C/3\NC(=CC4=N/C(=C\C=5NC(C2)=C(C5CC(=O)O)CCC(=O)O)/C(=C4CC(=O)OC6OC(C(O)C(O)C6O)C(O)=O)CCC(=O)O)C(=C3CC(=O)O)CCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C46H46N4O22

> <Major_Isotope_Mass>
1006.260369112

> <ALogP>
0.5668

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01587

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Uroporphyrin I

> <Precursor_SMILES>
OC(=O)CCC1=C(CC(O)=O)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(CC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CC(O)=O)=C4CCC(O)=O)/C(CC(O)=O)=C3CCC(O)=O

> <Precursor_InChI>
InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-

> <Precursor_InChIKey>
DAFUFNRZWDWXJP-JRHDEHKPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
830.2282

$$$$
BTM01588
  CDK     09212211122D

 72 77  0  0  0  0  0  0  0  0999 V2000
    3.4619   -3.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9548   -3.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5744   -5.3163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8280   -2.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2083   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6121   -1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6121    0.4510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121    1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9827   -0.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4756    0.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3480   -1.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8410   -0.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4615    0.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134   -2.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121    2.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6121    3.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121    2.7010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0221    3.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779    2.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5779    3.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8779    2.7010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8779    1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5779    0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779    1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0221    0.4510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0221   -1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486   -0.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2747    0.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1471   -0.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5266   -2.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6401   -0.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1938   -2.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206   -3.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9403   -5.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4331   -5.4627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0671   -6.5360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2817    0.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073    2.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9856    2.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580    1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3510    1.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6620   -0.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0941   -2.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5869   -2.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2066   -0.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4601   -3.5541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426    4.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0915    4.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9660    6.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4587    6.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0769    4.6950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3332    7.2804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6681    6.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863    7.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118    8.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0809    8.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   10.1618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867   -7.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1928   -9.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4220  -10.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9044  -10.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5156  -12.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918   -9.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2837   -9.5991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1691   -8.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0472   -6.8364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4556  -11.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1591  -13.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479  -11.5733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  5  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  3  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  6 27  2  0  0  0  0 
 26 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 24 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  1  0  0  0  0 
 28 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 22 39  1  0  0  0  0 
 39 40  2  0  0  0  0 
 20 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  2  0  0  0  0 
 42 44  1  0  0  0  0 
 39 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 47 48  2  0  0  0  0 
 47 49  1  0  0  0  0 
 18 50  1  0  0  0  0 
 50 51  2  0  0  0  0 
 16 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52 53  1  0  0  0  0 
 53 54  2  0  0  0  0 
 53 55  1  0  0  0  0 
 50 56  1  0  0  0  0 
 56 57  1  0  0  0  0 
 57 58  1  0  0  0  0 
 58 59  2  0  0  0  0 
 58 60  1  0  0  0  0 
 61 38  1  0  0  0  0 
 61 62  1  0  0  0  0 
 62 63  1  0  0  0  0 
 63 64  1  0  0  0  0 
 64 65  1  0  0  0  0 
 64 66  1  0  0  0  0 
 66 67  1  0  0  0  0 
 66 68  1  0  0  0  0 
 61 68  1  0  0  0  0 
 68 69  1  0  0  0  0 
 63 70  1  0  0  0  0 
 70 71  1  0  0  0  0 
 70 72  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C46H46N4O22/c51-33(52)5-1-17-21(9-36(57)58)29-14-26-19(3-7-35(55)56)23(11-38(61)62)31(49-26)16-28-20(4-8-40(65)71-46-43(68)41(66)42(67)44(72-46)45(69)70)24(12-39(63)64)32(50-28)15-27-18(2-6-34(53)54)22(10-37(59)60)30(48-27)13-25(17)47-29/h13-16,41-44,46-47,50,66-68H,1-12H2,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,69,70)/b25-13+,26-14-,27-15?,28-16-,29-14-,30-13-,31-16-,32-15-

> <InChIKey>
LDYYQKUJYLVSBP-MCRCLJNLSA-N

> <SMILES>
O=C(O)CC=1C=2N=C(C1CCC(=O)O)/C=C/3\NC(=CC4=N/C(=C\C=5NC(C2)=C(C5CC(=O)O)CCC(=O)OC6OC(C(O)C(O)C6O)C(O)=O)/C(=C4CC(=O)O)CCC(=O)O)C(=C3CC(=O)O)CCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C46H46N4O22

> <Major_Isotope_Mass>
1006.260369112

> <ALogP>
0.5668

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01588

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Uroporphyrin I

> <Precursor_SMILES>
OC(=O)CCC1=C(CC(O)=O)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(CC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CC(O)=O)=C4CCC(O)=O)/C(CC(O)=O)=C3CCC(O)=O

> <Precursor_InChI>
InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-

> <Precursor_InChIKey>
DAFUFNRZWDWXJP-JRHDEHKPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
830.2282

$$$$
BTM01589
  CDK     09212211122D

 72 77  0  0  0  0  0  0  0  0999 V2000
    3.1460   -0.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6388   -0.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2585   -2.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5120    0.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8924    1.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2961    2.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2961    3.7141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961    4.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6668    3.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1597    3.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0321    2.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5250    2.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1456    3.6751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3975    1.0893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2961    6.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9961    5.9641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061    6.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5939    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8939    6.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1939    5.9641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1939    4.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8939    3.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5939    4.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061    3.7141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061    2.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9961    1.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8901    1.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6645    3.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5907    3.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0214    1.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4009    0.1571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5143    1.6682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5098    0.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0777   -1.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974   -2.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1902   -2.9801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758   -4.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976    4.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8232    5.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6697    5.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5421    4.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0350    4.5595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9216    3.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831    1.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946   -0.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5874   -0.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2071    0.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4606   -1.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2267    8.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7756    8.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6501    9.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427    9.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7609    7.9582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0172   10.5436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522    9.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9704   10.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0959   12.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968   11.9103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141   13.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3868    0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8983    0.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7758   -0.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1641   -1.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0440   -3.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6667   -2.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0554   -3.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7751   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2827   -1.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2682   -0.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1450   -1.6938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8838    0.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  5  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  3  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  6 27  2  0  0  0  0 
 26 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 24 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  1  0  0  0  0 
 28 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 22 39  1  0  0  0  0 
 39 40  2  0  0  0  0 
 20 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  2  0  0  0  0 
 42 44  1  0  0  0  0 
 39 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 47 48  2  0  0  0  0 
 47 49  1  0  0  0  0 
 18 50  1  0  0  0  0 
 50 51  2  0  0  0  0 
 16 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52 53  1  0  0  0  0 
 53 54  2  0  0  0  0 
 53 55  1  0  0  0  0 
 50 56  1  0  0  0  0 
 56 57  1  0  0  0  0 
 57 58  1  0  0  0  0 
 58 59  2  0  0  0  0 
 58 60  1  0  0  0  0 
 61 33  1  0  0  0  0 
 61 62  1  0  0  0  0 
 62 63  1  0  0  0  0 
 63 64  1  0  0  0  0 
 64 65  1  0  0  0  0 
 64 66  1  0  0  0  0 
 66 67  1  0  0  0  0 
 66 68  1  0  0  0  0 
 61 68  1  0  0  0  0 
 68 69  1  0  0  0  0 
 63 70  1  0  0  0  0 
 70 71  1  0  0  0  0 
 70 72  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C46H46N4O22/c51-33(52)5-1-17-21(9-37(59)60)29-13-26-18(2-6-34(53)54)22(10-38(61)62)31(48-26)15-28-20(4-8-36(57)58)24(12-40(65)71-46-43(68)41(66)42(67)44(72-46)45(69)70)32(50-28)16-27-19(3-7-35(55)56)23(11-39(63)64)30(49-27)14-25(17)47-29/h13-16,41-44,46-47,50,66-68H,1-12H2,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,69,70)/b25-14+,26-13-,27-16?,28-15-,29-13-,30-14-,31-15-,32-16-

> <InChIKey>
FOEHNGGIUXTHFY-GDMKEVQPSA-N

> <SMILES>
O=C(O)CC=1C=2N=C(C1CCC(=O)O)/C=C/3\NC(=CC4=N/C(=C\C=5NC(C2)=C(C5CC(=O)OC6OC(C(O)C(O)C6O)C(O)=O)CCC(=O)O)/C(=C4CC(=O)O)CCC(=O)O)C(=C3CC(=O)O)CCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C46H46N4O22

> <Major_Isotope_Mass>
1006.260369112

> <ALogP>
0.5668

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01589

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Uroporphyrin I

> <Precursor_SMILES>
OC(=O)CCC1=C(CC(O)=O)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(CC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CC(O)=O)=C4CCC(O)=O)/C(CC(O)=O)=C3CCC(O)=O

> <Precursor_InChI>
InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-

> <Precursor_InChIKey>
DAFUFNRZWDWXJP-JRHDEHKPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
830.2282

$$$$
BTM01590
  CDK     09212211122D

 72 77  0  0  0  0  0  0  0  0999 V2000
    2.3082   -1.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8011   -1.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4207   -3.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6742   -0.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0546    0.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584    1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584    2.5429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7584    3.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290    2.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3219    2.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1943    0.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6873    1.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3078    2.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5597   -0.0819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7584    4.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584    5.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584    4.7929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1316    5.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316    4.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7316    5.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0316    4.7929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0316    3.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7316    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316    3.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1316    2.5429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1316    1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584    0.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7279    0.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023    2.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4284    2.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3008    1.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6803   -0.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7938    1.2779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475   -0.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9155   -2.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5351   -4.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0280   -4.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619   -5.2246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4354    2.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6610    4.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681    4.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7043    3.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973    3.3883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0838    1.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2209    0.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6529   -1.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1458   -1.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7654   -0.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0190   -2.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889    7.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378    7.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8123    8.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3050    8.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232    6.7870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    9.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856    8.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326    9.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419   10.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2346   10.7391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237   12.2538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0526    0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9399   -1.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4342   -1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0552    0.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5490    0.4621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1903    1.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8201    2.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6737    1.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8062    2.6416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3022   -2.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7956   -2.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6767   -3.6153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  5  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  3  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  6 27  2  0  0  0  0 
 26 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 24 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  1  0  0  0  0 
 28 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 22 39  1  0  0  0  0 
 39 40  2  0  0  0  0 
 20 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  2  0  0  0  0 
 42 44  1  0  0  0  0 
 39 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 47 48  2  0  0  0  0 
 47 49  1  0  0  0  0 
 18 50  1  0  0  0  0 
 50 51  2  0  0  0  0 
 16 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52 53  1  0  0  0  0 
 53 54  2  0  0  0  0 
 53 55  1  0  0  0  0 
 50 56  1  0  0  0  0 
 56 57  1  0  0  0  0 
 57 58  1  0  0  0  0 
 58 59  2  0  0  0  0 
 58 60  1  0  0  0  0 
 61 14  1  0  0  0  0 
 61 62  1  0  0  0  0 
 62 63  1  0  0  0  0 
 63 64  1  0  0  0  0 
 64 65  1  0  0  0  0 
 64 66  1  0  0  0  0 
 66 67  1  0  0  0  0 
 66 68  1  0  0  0  0 
 61 68  1  0  0  0  0 
 68 69  1  0  0  0  0 
 63 70  1  0  0  0  0 
 70 71  1  0  0  0  0 
 70 72  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C46H46N4O22/c51-33(52)5-1-17-21(9-36(57)58)29-14-26-19(3-7-35(55)56)23(11-38(61)62)31(49-26)16-28-20(4-8-40(65)71-46-43(68)41(66)42(67)44(72-46)45(69)70)24(12-39(63)64)32(50-28)15-27-18(2-6-34(53)54)22(10-37(59)60)30(48-27)13-25(17)47-29/h13-16,41-44,46,48-49,66-68H,1-12H2,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,69,70)/b25-13?,26-14+,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-

> <InChIKey>
HBTVPKGYWYBRRV-MJJVCHJFSA-N

> <SMILES>
O=C(O)CC=1C=2N=C(C1CCC(=O)OC3OC(C(O)C(O)C3O)C(O)=O)/C=C/4\NC(=CC5=N/C(=C\C=6NC(C2)=C(C6CC(=O)O)CCC(=O)O)/C(=C5CC(=O)O)CCC(=O)O)C(=C4CC(=O)O)CCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C46H46N4O22

> <Major_Isotope_Mass>
1006.260369112

> <ALogP>
0.5668

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01590

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Uroporphyrin I

> <Precursor_SMILES>
OC(=O)CCC1=C(CC(O)=O)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(CC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CC(O)=O)=C4CCC(O)=O)/C(CC(O)=O)=C3CCC(O)=O

> <Precursor_InChI>
InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-

> <Precursor_InChIKey>
DAFUFNRZWDWXJP-JRHDEHKPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
830.2282

$$$$
BTM01591
  CDK     09212211122D

 72 77  0  0  0  0  0  0  0  0999 V2000
    3.7413   -3.4136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2342   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8538   -4.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1074   -2.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4877   -0.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915   -0.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915    0.8412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1915    1.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621    0.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7551    0.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6275   -0.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1204   -0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7409    0.8023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9928   -1.7836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1915    3.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915    3.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915    3.0912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015    3.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015    3.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2985    3.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5985    3.0912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5985    1.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2985    0.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015    1.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015    0.8412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015   -0.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915   -1.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948   -0.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691    0.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9953    0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2324   -0.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1164   -1.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5856    0.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9144   -2.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6608   -4.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1537   -5.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2124   -6.1457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0023    1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279    2.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651    2.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1375    1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304    1.6866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5170    0.1755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3826   -0.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0941   -2.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5869   -2.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2066   -0.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4601   -3.5541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8221    5.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3709    5.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2454    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7381    6.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3563    5.0853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6126    7.6707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9476    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5657    7.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6912    9.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014    9.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3094   10.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9806   -6.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6030   -7.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7339   -8.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2505   -8.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849   -9.8387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6163   -7.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1225   -7.1117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4972   -6.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8721   -4.6419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585  -10.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4897  -11.3406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8519  -10.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  5  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  3  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  6 27  2  0  0  0  0 
 26 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 24 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  1  0  0  0  0 
 28 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 22 39  1  0  0  0  0 
 39 40  2  0  0  0  0 
 20 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  2  0  0  0  0 
 42 44  1  0  0  0  0 
 39 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 47 48  2  0  0  0  0 
 47 49  1  0  0  0  0 
 18 50  1  0  0  0  0 
 50 51  2  0  0  0  0 
 16 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52 53  1  0  0  0  0 
 53 54  2  0  0  0  0 
 53 55  1  0  0  0  0 
 50 56  1  0  0  0  0 
 56 57  1  0  0  0  0 
 57 58  1  0  0  0  0 
 58 59  2  0  0  0  0 
 58 60  1  0  0  0  0 
 61  3  1  0  0  0  0 
 61 62  1  0  0  0  0 
 62 63  1  0  0  0  0 
 63 64  1  0  0  0  0 
 64 65  1  0  0  0  0 
 64 66  1  0  0  0  0 
 66 67  1  0  0  0  0 
 66 68  1  0  0  0  0 
 61 68  1  0  0  0  0 
 68 69  1  0  0  0  0 
 63 70  1  0  0  0  0 
 70 71  1  0  0  0  0 
 70 72  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C46H46N4O22/c51-33(52)5-1-17-21(9-37(59)60)29-13-26-18(2-6-34(53)54)22(10-38(61)62)31(48-26)15-28-20(4-8-36(57)58)24(12-40(65)71-46-43(68)41(66)42(67)44(72-46)45(69)70)32(50-28)16-27-19(3-7-35(55)56)23(11-39(63)64)30(49-27)14-25(17)47-29/h13-16,41-44,46,48-49,66-68H,1-12H2,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,69,70)/b25-14?,26-13+,27-16-,28-15-,29-13-,30-14-,31-15-,32-16-

> <InChIKey>
UGKOJJLFPSKGSQ-ZSERYPSKSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CC=2C=3N=C(C2CCC(=O)O)/C=C/4\NC(=CC5=N/C(=C\C=6NC(C3)=C(C6CC(=O)O)CCC(=O)O)/C(=C5CC(=O)O)CCC(=O)O)C(=C4CC(=O)O)CCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C46H46N4O22

> <Major_Isotope_Mass>
1006.260369112

> <ALogP>
0.5668

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01591

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Uroporphyrin I

> <Precursor_SMILES>
OC(=O)CCC1=C(CC(O)=O)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(CC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CC(O)=O)=C4CCC(O)=O)/C(CC(O)=O)=C3CCC(O)=O

> <Precursor_InChI>
InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-

> <Precursor_InChIKey>
DAFUFNRZWDWXJP-JRHDEHKPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
830.2282

$$$$
BTM01592
  CDK     09212211122D

 64 68  0  0  0  0  0  0  0  0999 V2000
    2.3082   -1.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8011   -1.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4207   -3.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6742   -0.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0546    0.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584    1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584    2.5429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7584    3.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290    2.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3219    2.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1943    0.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6873    1.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3078    2.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5597   -0.0819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7584    4.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584    5.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584    4.7929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1316    5.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316    4.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7316    5.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0316    4.7929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0316    3.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7316    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316    3.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1316    2.5429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1316    1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584    0.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7279    0.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023    2.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4284    2.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3008    1.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6803   -0.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7938    1.2779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475   -0.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9155   -2.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5351   -4.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0280   -4.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619   -5.2246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4354    2.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6610    4.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681    4.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7043    3.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973    3.3883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0838    1.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2209    0.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6529   -1.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1458   -1.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7654   -0.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0190   -2.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889    7.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378    7.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8123    8.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3050    8.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232    6.7870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    9.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856    8.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326    9.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419   10.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2346   10.7391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545   16.0579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   14.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1127   14.9871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9982   13.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237   12.2538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  5  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  3  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  6 27  2  0  0  0  0 
 26 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 24 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  1  0  0  0  0 
 28 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 22 39  1  0  0  0  0 
 39 40  2  0  0  0  0 
 20 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  2  0  0  0  0 
 42 44  1  0  0  0  0 
 39 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 47 48  2  0  0  0  0 
 47 49  1  0  0  0  0 
 18 50  1  0  0  0  0 
 50 51  2  0  0  0  0 
 16 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52 53  1  0  0  0  0 
 53 54  2  0  0  0  0 
 53 55  1  0  0  0  0 
 50 56  1  0  0  0  0 
 56 57  1  0  0  0  0 
 57 58  1  0  0  0  0 
 58 59  2  0  0  0  0 
 60 61  1  0  0  0  0 
 61 62  2  0  0  0  0 
 61 63  1  0  0  0  0 
 63 64  1  0  0  0  0 
 64 58  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C42H41N5O17/c48-34(43-17-42(63)64)5-1-18-22(9-38(55)56)30-14-27-20(3-7-36(51)52)24(11-40(59)60)32(46-27)16-29-21(4-8-37(53)54)25(12-41(61)62)33(47-29)15-28-19(2-6-35(49)50)23(10-39(57)58)31(45-28)13-26(18)44-30/h13-16,44,47H,1-12,17H2,(H,43,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/b26-13+,27-14-,28-15?,29-16-,30-14-,31-13-,32-16-,33-15-

> <InChIKey>
JVGSZEFRAMDNAM-PAJQZXNRSA-N

> <SMILES>
O=C(O)CC=1C=2N=C(C1CCC(=O)O)/C=C/3\NC(=CC4=N/C(=C\C=5NC(C2)=C(C5CC(=O)O)CCC(=O)O)/C(=C4CC(=O)O)CCC(=O)O)C(=C3CC(=O)O)CCC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C42H41N5O17

> <Major_Isotope_Mass>
887.2497448519999

> <ALogP>
1.5324

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01592

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Uroporphyrin I

> <Precursor_SMILES>
OC(=O)CCC1=C(CC(O)=O)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(CC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CC(O)=O)=C4CCC(O)=O)/C(CC(O)=O)=C3CCC(O)=O

> <Precursor_InChI>
InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-

> <Precursor_InChIKey>
DAFUFNRZWDWXJP-JRHDEHKPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
830.2282

$$$$
BTM01593
  CDK     09212211122D

 64 68  0  0  0  0  0  0  0  0999 V2000
    2.3082   -1.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8011   -1.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4207   -3.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6742   -0.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0546    0.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584    1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584    2.5429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7584    3.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290    2.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3219    2.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1943    0.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6873    1.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3078    2.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5597   -0.0819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7584    4.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584    5.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584    4.7929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1316    5.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316    4.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7316    5.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0316    4.7929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0316    3.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7316    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316    3.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1316    2.5429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1316    1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584    0.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7279    0.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023    2.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4284    2.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3008    1.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6803   -0.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7938    1.2779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475   -0.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9155   -2.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5351   -4.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0280   -4.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619   -5.2246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4354    2.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6610    4.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681    4.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7043    3.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973    3.3883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0838    1.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2209    0.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6529   -1.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1458   -1.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7654   -0.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0190   -2.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889    7.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378    7.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8123    8.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3050    8.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232    6.7870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856    8.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326    9.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419   10.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2346   10.7391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237   12.2538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0393   10.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5467   10.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9285   11.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6722    9.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    9.3724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  5  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  3  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  6 27  2  0  0  0  0 
 26 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 24 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  1  0  0  0  0 
 28 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 22 39  1  0  0  0  0 
 39 40  2  0  0  0  0 
 20 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  2  0  0  0  0 
 42 44  1  0  0  0  0 
 39 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 47 48  2  0  0  0  0 
 47 49  1  0  0  0  0 
 18 50  1  0  0  0  0 
 50 51  2  0  0  0  0 
 16 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52 53  1  0  0  0  0 
 53 54  2  0  0  0  0 
 50 55  1  0  0  0  0 
 55 56  1  0  0  0  0 
 56 57  1  0  0  0  0 
 57 58  2  0  0  0  0 
 57 59  1  0  0  0  0 
 60 61  1  0  0  0  0 
 61 62  2  0  0  0  0 
 61 63  1  0  0  0  0 
 63 64  1  0  0  0  0 
 64 53  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C42H41N5O17/c48-34(43-17-42(63)64)9-22-18(1-5-35(49)50)26-14-31-24(11-40(59)60)20(3-7-37(53)54)28(46-31)16-33-25(12-41(61)62)21(4-8-38(55)56)29(47-33)15-32-23(10-39(57)58)19(2-6-36(51)52)27(45-32)13-30(22)44-26/h13-16,44,47H,1-12,17H2,(H,43,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/b26-14+,27-13-,28-16?,29-15-,30-13-,31-14-,32-15-,33-16-

> <InChIKey>
SPFTXRCANCQZOH-FLLQPFOSSA-N

> <SMILES>
O=C(O)CC=1C=2N=C(C1CCC(=O)O)/C=C/3\NC(=CC4=N/C(=C\C=5NC(C2)=C(C5CC(=O)O)CCC(=O)O)/C(=C4CC(=O)O)CCC(=O)O)C(=C3CC(=O)NCC(O)=O)CCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C42H41N5O17

> <Major_Isotope_Mass>
887.2497448519999

> <ALogP>
1.5324

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01593

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Uroporphyrin I

> <Precursor_SMILES>
OC(=O)CCC1=C(CC(O)=O)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(CC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CC(O)=O)=C4CCC(O)=O)/C(CC(O)=O)=C3CCC(O)=O

> <Precursor_InChI>
InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-

> <Precursor_InChIKey>
DAFUFNRZWDWXJP-JRHDEHKPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
830.2282

$$$$
BTM01594
  CDK     09212211122D

 64 68  0  0  0  0  0  0  0  0999 V2000
    2.0287   -1.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5216   -1.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1412   -2.5536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3948    0.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1789    1.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1789    3.2137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4789    3.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5495    2.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    2.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9149    1.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4078    1.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0283    3.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2802    0.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4789    5.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1789    6.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8789    5.4637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4111    6.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111    5.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0111    6.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3111    5.4637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3111    3.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0111    3.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111    3.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4111    3.2137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4111    1.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8789    0.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0074    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7818    2.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7524    2.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6248    1.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0043    0.3445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1178    1.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2219   -1.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7147   -1.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3343   -2.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4611   -4.0114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8272   -2.9382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7149    3.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9405    4.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476    5.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4249    3.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178    4.0590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1957    2.5480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5004    0.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6530   -0.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351   -2.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3422   -2.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1094    7.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583    7.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328    8.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0255    8.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6437    7.4577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   10.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7651    8.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1469   10.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0214   11.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5141   11.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4032   12.9245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3422   -7.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618   -6.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4547   -6.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886   -5.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083   -3.6621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  5  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  3  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  6 27  2  0  0  0  0 
 26 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 24 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  1  0  0  0  0 
 28 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 22 39  1  0  0  0  0 
 39 40  2  0  0  0  0 
 20 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  2  0  0  0  0 
 42 44  1  0  0  0  0 
 39 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 47 48  2  0  0  0  0 
 18 49  1  0  0  0  0 
 49 50  2  0  0  0  0 
 16 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52 53  2  0  0  0  0 
 52 54  1  0  0  0  0 
 49 55  1  0  0  0  0 
 55 56  1  0  0  0  0 
 56 57  1  0  0  0  0 
 57 58  2  0  0  0  0 
 57 59  1  0  0  0  0 
 60 61  1  0  0  0  0 
 61 62  2  0  0  0  0 
 61 63  1  0  0  0  0 
 63 64  1  0  0  0  0 
 64 47  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C42H41N5O17/c48-34(43-17-42(63)64)5-1-18-22(9-38(55)56)30-14-27-20(3-7-36(51)52)24(11-40(59)60)32(46-27)16-29-21(4-8-37(53)54)25(12-41(61)62)33(47-29)15-28-19(2-6-35(49)50)23(10-39(57)58)31(45-28)13-26(18)44-30/h13-16,45-46H,1-12,17H2,(H,43,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/b26-13?,27-14+,28-15-,29-16-,30-14-,31-13-,32-16-,33-15-

> <InChIKey>
BMLBAJFXBVJRQP-FTXPCBLASA-N

> <SMILES>
O=C(O)CC=1C=2N=C(C1CCC(=O)O)/C=C/3\NC(=CC4=N/C(=C\C=5NC(C2)=C(C5CC(=O)O)CCC(=O)O)/C(=C4CC(=O)O)CCC(=O)NCC(O)=O)C(=C3CC(=O)O)CCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C42H41N5O17

> <Major_Isotope_Mass>
887.249744852

> <ALogP>
1.5324

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01594

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Uroporphyrin I

> <Precursor_SMILES>
OC(=O)CCC1=C(CC(O)=O)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(CC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CC(O)=O)=C4CCC(O)=O)/C(CC(O)=O)=C3CCC(O)=O

> <Precursor_InChI>
InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-

> <Precursor_InChIKey>
DAFUFNRZWDWXJP-JRHDEHKPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
830.2282

$$$$
BTM01595
  CDK     09212211122D

 64 68  0  0  0  0  0  0  0  0999 V2000
    0.6764   -2.2886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1693   -2.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7889   -3.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0425   -1.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    0.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266    0.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266    1.9663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266    2.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1972    1.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6901    1.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5626    0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0555    0.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6760    1.9273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9279   -0.6585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266    4.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266    4.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4734    4.2163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634    4.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0634    4.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3634    4.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6634    4.2163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6634    2.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3634    1.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0634    2.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634    1.9663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634    0.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4734   -0.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3597    0.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1341    1.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0602    1.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9326    0.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3121   -0.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4256    0.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9793   -1.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473   -3.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1669   -4.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6597   -4.7279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2937   -5.8012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0672    2.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2928    3.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7999    3.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9808    5.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8532    6.9093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8527   -0.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2847   -2.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7776   -2.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3972   -0.7645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6508   -3.3502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2429    6.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3060    6.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805    7.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5623    9.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9304    9.2397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   10.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1174    7.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6100    7.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4845    8.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8664   10.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9772    8.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6793    8.8508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0588    7.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9312    6.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5659    7.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9454    5.9741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  5  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  3  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  6 27  2  0  0  0  0 
 26 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 24 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  1  0  0  0  0 
 28 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 22 39  1  0  0  0  0 
 39 40  2  0  0  0  0 
 20 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  2  0  0  0  0 
 39 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 46 47  2  0  0  0  0 
 46 48  1  0  0  0  0 
 18 49  1  0  0  0  0 
 49 50  2  0  0  0  0 
 16 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52 53  2  0  0  0  0 
 52 54  1  0  0  0  0 
 49 55  1  0  0  0  0 
 55 56  1  0  0  0  0 
 56 57  1  0  0  0  0 
 57 58  2  0  0  0  0 
 57 59  1  0  0  0  0 
 60 61  1  0  0  0  0 
 61 62  2  0  0  0  0 
 61 63  1  0  0  0  0 
 63 64  1  0  0  0  0 
 64 42  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C42H41N5O17/c48-34(43-17-42(63)64)9-22-18(1-5-35(49)50)26-14-31-24(11-40(59)60)20(3-7-37(53)54)28(46-31)16-33-25(12-41(61)62)21(4-8-38(55)56)29(47-33)15-32-23(10-39(57)58)19(2-6-36(51)52)27(45-32)13-30(22)44-26/h13-16,45-46H,1-12,17H2,(H,43,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/b26-14?,27-13+,28-16-,29-15-,30-13-,31-14-,32-15-,33-16-

> <InChIKey>
KBOUWPJYBTVBHL-QZFBTDBNSA-N

> <SMILES>
O=C(O)CC=1C=2N=C(C1CCC(=O)O)/C=C/3\NC(=CC4=N/C(=C\C=5NC(C2)=C(C5CC(=O)O)CCC(=O)O)/C(=C4CC(=O)NCC(O)=O)CCC(=O)O)C(=C3CC(=O)O)CCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C42H41N5O17

> <Major_Isotope_Mass>
887.2497448519999

> <ALogP>
1.5324

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01595

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Uroporphyrin I

> <Precursor_SMILES>
OC(=O)CCC1=C(CC(O)=O)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(CC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CC(O)=O)=C4CCC(O)=O)/C(CC(O)=O)=C3CCC(O)=O

> <Precursor_InChI>
InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-

> <Precursor_InChIKey>
DAFUFNRZWDWXJP-JRHDEHKPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
830.2282

$$$$
BTM01596
  CDK     09212211122D

 64 68  0  0  0  0  0  0  0  0999 V2000
    2.3082   -1.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8011   -1.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4207   -3.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6742   -0.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0546    0.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584    1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584    2.5429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7584    3.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290    2.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3219    2.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1943    0.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6873    1.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3078    2.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5597   -0.0819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7584    4.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584    5.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584    4.7929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1316    5.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316    4.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7316    5.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0316    4.7929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0316    3.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7316    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316    3.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1316    2.5429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1316    1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584    0.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7279    0.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023    2.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4284    2.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3008    1.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6803   -0.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7938    1.2779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475   -0.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9155   -2.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5351   -4.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0280   -4.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4354    2.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6610    4.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681    4.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7043    3.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973    3.3883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0838    1.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2209    0.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6529   -1.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1458   -1.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7654   -0.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0190   -2.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889    7.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378    7.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8123    8.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3050    8.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232    6.7870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    9.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856    8.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326    9.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419   10.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2346   10.7391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237   12.2538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280   -9.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4084   -7.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845   -7.6639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2816   -6.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619   -5.2246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  5  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  3  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  6 27  2  0  0  0  0 
 26 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 24 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  1  0  0  0  0 
 28 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 22 38  1  0  0  0  0 
 38 39  2  0  0  0  0 
 20 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  2  0  0  0  0 
 41 43  1  0  0  0  0 
 38 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 46 47  2  0  0  0  0 
 46 48  1  0  0  0  0 
 18 49  1  0  0  0  0 
 49 50  2  0  0  0  0 
 16 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52 53  2  0  0  0  0 
 52 54  1  0  0  0  0 
 49 55  1  0  0  0  0 
 55 56  1  0  0  0  0 
 56 57  1  0  0  0  0 
 57 58  2  0  0  0  0 
 57 59  1  0  0  0  0 
 60 61  1  0  0  0  0 
 61 62  2  0  0  0  0 
 61 63  1  0  0  0  0 
 63 64  1  0  0  0  0 
 64 36  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C42H41N5O17/c48-34(43-17-42(63)64)5-1-18-22(9-38(55)56)30-14-27-20(3-7-36(51)52)24(11-40(59)60)32(46-27)16-29-21(4-8-37(53)54)25(12-41(61)62)33(47-29)15-28-19(2-6-35(49)50)23(10-39(57)58)31(45-28)13-26(18)44-30/h13-16,44,47H,1-12,17H2,(H,43,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/b26-13-,27-14?,28-15-,29-16+,30-14-,31-13-,32-16-,33-15-

> <InChIKey>
JVGSZEFRAMDNAM-JTHGLSLFSA-N

> <SMILES>
O=C(O)CC=1C=2N=C(C1CCC(=O)O)/C=C/3\NC(=CC4=N/C(=C\C=5NC(C2)=C(C5CC(=O)O)CCC(=O)NCC(O)=O)/C(=C4CC(=O)O)CCC(=O)O)C(=C3CC(=O)O)CCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C42H41N5O17

> <Major_Isotope_Mass>
887.249744852

> <ALogP>
1.5324

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01596

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Uroporphyrin I

> <Precursor_SMILES>
OC(=O)CCC1=C(CC(O)=O)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(CC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CC(O)=O)=C4CCC(O)=O)/C(CC(O)=O)=C3CCC(O)=O

> <Precursor_InChI>
InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-

> <Precursor_InChIKey>
DAFUFNRZWDWXJP-JRHDEHKPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
830.2282

$$$$
BTM01597
  CDK     09212211122D

 64 68  0  0  0  0  0  0  0  0999 V2000
    2.5876   -1.3217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0805   -1.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001   -2.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9537   -0.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    2.9332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0378    3.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1084    2.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6014    2.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4738    1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9667    1.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5872    2.8942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8391    0.3084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0378    5.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    5.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378    5.1832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1478    5.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522    5.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4522    5.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7522    5.1832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7522    3.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4522    2.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522    3.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1478    2.9332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1478    1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378    0.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485    1.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2228    2.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1490    2.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2200    1.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8461    0.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681   -0.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6361   -2.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557   -3.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7485   -3.7610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3825   -4.8343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1560    3.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816    4.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1114    4.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4767    3.7786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633    2.2675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9415    0.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6529   -1.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1458   -1.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7654   -0.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0190   -2.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6684    7.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2172    7.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917    8.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5844    8.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2026    7.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4589    9.7627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2061    8.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120   10.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4625   11.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9551   11.1294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557   12.6440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2521    0.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1811    1.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5550    2.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7361    1.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6650    2.0953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  5  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  3  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  6 27  2  0  0  0  0 
 26 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 24 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 28 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  2  0  0  0  0 
 35 37  1  0  0  0  0 
 22 38  1  0  0  0  0 
 38 39  2  0  0  0  0 
 20 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  2  0  0  0  0 
 41 43  1  0  0  0  0 
 38 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 46 47  2  0  0  0  0 
 46 48  1  0  0  0  0 
 18 49  1  0  0  0  0 
 49 50  2  0  0  0  0 
 16 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52 53  2  0  0  0  0 
 52 54  1  0  0  0  0 
 49 55  1  0  0  0  0 
 55 56  1  0  0  0  0 
 56 57  1  0  0  0  0 
 57 58  2  0  0  0  0 
 57 59  1  0  0  0  0 
 60 61  1  0  0  0  0 
 61 62  2  0  0  0  0 
 61 63  1  0  0  0  0 
 63 64  1  0  0  0  0 
 64 31  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C42H41N5O17/c48-34(43-17-42(63)64)9-22-18(1-5-35(49)50)26-14-31-24(11-40(59)60)20(3-7-37(53)54)28(46-31)16-33-25(12-41(61)62)21(4-8-38(55)56)29(47-33)15-32-23(10-39(57)58)19(2-6-36(51)52)27(45-32)13-30(22)44-26/h13-16,44,47H,1-12,17H2,(H,43,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/b26-14-,27-13?,28-16-,29-15+,30-13-,31-14-,32-15-,33-16-

> <InChIKey>
SPFTXRCANCQZOH-SXAACZMJSA-N

> <SMILES>
O=C(O)CC=1C=2N=C(C1CCC(=O)O)/C=C/3\NC(=CC4=N/C(=C\C=5NC(C2)=C(C5CC(=O)NCC(O)=O)CCC(=O)O)/C(=C4CC(=O)O)CCC(=O)O)C(=C3CC(=O)O)CCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C42H41N5O17

> <Major_Isotope_Mass>
887.2497448519999

> <ALogP>
1.5324

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01597

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Uroporphyrin I

> <Precursor_SMILES>
OC(=O)CCC1=C(CC(O)=O)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(CC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CC(O)=O)=C4CCC(O)=O)/C(CC(O)=O)=C3CCC(O)=O

> <Precursor_InChI>
InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-

> <Precursor_InChIKey>
DAFUFNRZWDWXJP-JRHDEHKPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
830.2282

$$$$
BTM01598
  CDK     09212211122D

 64 68  0  0  0  0  0  0  0  0999 V2000
    2.3082   -1.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8011   -1.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4207   -3.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6742   -0.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0546    0.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584    1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584    2.5429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7584    3.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290    2.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3219    2.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1943    0.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6873    1.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3078    2.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7584    4.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584    5.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584    4.7929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1316    5.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316    4.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7316    5.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0316    4.7929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0316    3.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7316    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316    3.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1316    2.5429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1316    1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584    0.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7279    0.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023    2.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4284    2.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3008    1.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6803   -0.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7938    1.2779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475   -0.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9155   -2.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5351   -4.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0280   -4.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619   -5.2246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4354    2.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6610    4.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681    4.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7043    3.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973    3.3883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0838    1.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2209    0.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6529   -1.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1458   -1.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7654   -0.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0190   -2.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889    7.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378    7.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8123    8.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3050    8.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232    6.7870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    9.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856    8.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326    9.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419   10.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2346   10.7391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237   12.2538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4180   -1.0112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9250   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3045   -2.5223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0526    0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5597   -0.0819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  5  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  8 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  3  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  6 26  2  0  0  0  0 
 25 27  2  0  0  0  0 
 27 28  1  0  0  0  0 
 23 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 27 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  2  0  0  0  0 
 35 37  1  0  0  0  0 
 21 38  1  0  0  0  0 
 38 39  2  0  0  0  0 
 19 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  2  0  0  0  0 
 41 43  1  0  0  0  0 
 38 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 46 47  2  0  0  0  0 
 46 48  1  0  0  0  0 
 17 49  1  0  0  0  0 
 49 50  2  0  0  0  0 
 15 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52 53  2  0  0  0  0 
 52 54  1  0  0  0  0 
 49 55  1  0  0  0  0 
 55 56  1  0  0  0  0 
 56 57  1  0  0  0  0 
 57 58  2  0  0  0  0 
 57 59  1  0  0  0  0 
 60 61  1  0  0  0  0 
 61 62  2  0  0  0  0 
 61 63  1  0  0  0  0 
 63 64  1  0  0  0  0 
 64 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C42H41N5O17/c48-34(43-17-42(63)64)5-1-18-22(9-38(55)56)30-14-27-20(3-7-36(51)52)24(11-40(59)60)32(46-27)16-29-21(4-8-37(53)54)25(12-41(61)62)33(47-29)15-28-19(2-6-35(49)50)23(10-39(57)58)31(45-28)13-26(18)44-30/h13-16,45-46H,1-12,17H2,(H,43,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/b26-13-,27-14-,28-15+,29-16?,30-14-,31-13-,32-16-,33-15-

> <InChIKey>
BMLBAJFXBVJRQP-KWRCTRARSA-N

> <SMILES>
O=C(O)CC=1C=2N=C(C1CCC(=O)NCC(O)=O)/C=C/3\NC(=CC4=N/C(=C\C=5NC(C2)=C(C5CC(=O)O)CCC(=O)O)/C(=C4CC(=O)O)CCC(=O)O)C(=C3CC(=O)O)CCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C42H41N5O17

> <Major_Isotope_Mass>
887.249744852

> <ALogP>
1.5324

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01598

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Uroporphyrin I

> <Precursor_SMILES>
OC(=O)CCC1=C(CC(O)=O)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(CC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CC(O)=O)=C4CCC(O)=O)/C(CC(O)=O)=C3CCC(O)=O

> <Precursor_InChI>
InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-

> <Precursor_InChIKey>
DAFUFNRZWDWXJP-JRHDEHKPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
830.2282

$$$$
BTM01599
  CDK     09212211122D

 64 68  0  0  0  0  0  0  0  0999 V2000
    2.5876   -1.3217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0805   -1.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9537   -0.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    2.9332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0378    3.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1084    2.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6014    2.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4738    1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9667    1.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5872    2.8942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8391    0.3084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0378    5.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    5.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378    5.1832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1478    5.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522    5.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4522    5.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7522    5.1832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7522    3.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4522    2.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522    3.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1478    2.9332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1478    1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378    0.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485    1.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2228    2.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1490    2.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2200    1.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8461    0.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6650    2.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681   -0.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6361   -2.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557   -3.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7485   -3.7610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3825   -4.8343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1560    3.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816    4.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1114    4.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4767    3.7786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633    2.2675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9415    0.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6529   -1.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1458   -1.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7654   -0.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0190   -2.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6684    7.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2172    7.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917    8.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5844    8.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2026    7.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4589    9.7627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2061    8.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120   10.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4625   11.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9551   11.1294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557   12.6440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5734   -6.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4466   -5.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9394   -5.5661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8269   -4.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001   -2.8341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  4  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
  7 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  3  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  5 26  2  0  0  0  0 
 25 27  2  0  0  0  0 
 27 28  1  0  0  0  0 
 23 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 27 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  2  0  0  0  0 
 35 37  1  0  0  0  0 
 21 38  1  0  0  0  0 
 38 39  2  0  0  0  0 
 19 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  2  0  0  0  0 
 41 43  1  0  0  0  0 
 38 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 46 47  2  0  0  0  0 
 46 48  1  0  0  0  0 
 17 49  1  0  0  0  0 
 49 50  2  0  0  0  0 
 15 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52 53  2  0  0  0  0 
 52 54  1  0  0  0  0 
 49 55  1  0  0  0  0 
 55 56  1  0  0  0  0 
 56 57  1  0  0  0  0 
 57 58  2  0  0  0  0 
 57 59  1  0  0  0  0 
 60 61  1  0  0  0  0 
 61 62  2  0  0  0  0 
 61 63  1  0  0  0  0 
 63 64  1  0  0  0  0 
 64  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C42H41N5O17/c48-34(43-17-42(63)64)9-22-18(1-5-35(49)50)26-14-31-24(11-40(59)60)20(3-7-37(53)54)28(46-31)16-33-25(12-41(61)62)21(4-8-38(55)56)29(47-33)15-32-23(10-39(57)58)19(2-6-36(51)52)27(45-32)13-30(22)44-26/h13-16,45-46H,1-12,17H2,(H,43,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/b26-14-,27-13-,28-16+,29-15?,30-13-,31-14-,32-15-,33-16-

> <InChIKey>
KBOUWPJYBTVBHL-JEICRFFTSA-N

> <SMILES>
O=C(CC=1C=2N=C(C1CCC(=O)O)/C=C/3\NC(=CC4=N/C(=C\C=5NC(C2)=C(C5CC(=O)O)CCC(=O)O)/C(=C4CC(=O)O)CCC(=O)O)C(=C3CC(=O)O)CCC(=O)O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C42H41N5O17

> <Major_Isotope_Mass>
887.249744852

> <ALogP>
1.5324

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01599

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Uroporphyrin I

> <Precursor_SMILES>
OC(=O)CCC1=C(CC(O)=O)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(CC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CC(O)=O)=C4CCC(O)=O)/C(CC(O)=O)=C3CCC(O)=O

> <Precursor_InChI>
InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-

> <Precursor_InChIKey>
DAFUFNRZWDWXJP-JRHDEHKPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
830.2282

$$$$
BTM01600
  CDK     09212211122D

 72 77  0  0  0  0  0  0  0  0999 V2000
    5.1169   -3.7443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6098   -3.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2294   -5.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -2.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8633   -1.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2671   -0.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2671    0.5106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5671    1.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6377    0.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1306    0.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0031   -1.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4960   -0.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1165    0.4716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3684   -2.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5671    2.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2671    3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671    2.7606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771    3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771    2.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0771    3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229    2.7606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229    1.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0771    0.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771    1.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771    0.5106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771   -0.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671   -1.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808   -1.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064    0.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1420    0.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2936   -1.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7865   -1.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4070    0.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6589   -2.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337   -3.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7395   -5.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324   -5.0557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199   -6.5681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733    0.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477    2.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6406    2.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2612    3.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512    6.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583    6.0425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717    7.5536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864   -1.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2796   -2.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260   -4.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993   -1.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976    5.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7465    5.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6210    6.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1137    6.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9882    7.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3700    8.7067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4809    7.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4836    7.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018    8.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5945    8.9539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273   10.0247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455   11.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557   11.5464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9794   12.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1149   14.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7415   15.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6152   13.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7489   15.2144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9810   12.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5123   12.4630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4726   13.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0957   14.4185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3427   11.8322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  5  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  3  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  6 27  2  0  0  0  0 
 26 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 24 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 22 39  1  0  0  0  0 
 39 40  2  0  0  0  0 
 20 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  2  0  0  0  0 
 43 45  1  0  0  0  0 
 39 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 47 48  2  0  0  0  0 
 47 49  1  0  0  0  0 
 18 50  1  0  0  0  0 
 50 51  2  0  0  0  0 
 16 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52 53  1  0  0  0  0 
 53 54  1  0  0  0  0 
 54 55  2  0  0  0  0 
 54 56  1  0  0  0  0 
 50 57  1  0  0  0  0 
 57 58  1  0  0  0  0 
 58 59  2  0  0  0  0 
 58 60  1  0  0  0  0 
 61 60  1  0  0  0  0 
 61 62  1  0  0  0  0 
 62 63  1  0  0  0  0 
 63 64  1  0  0  0  0 
 64 65  1  0  0  0  0 
 64 66  1  0  0  0  0 
 66 67  1  0  0  0  0 
 66 68  1  0  0  0  0 
 61 68  1  0  0  0  0 
 68 69  1  0  0  0  0 
 63 70  1  0  0  0  0 
 70 71  1  0  0  0  0 
 70 72  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C46H46N4O22/c51-33(52)5-1-17-22(10-38(61)62)30-16-31-23(11-39(63)64)19(3-7-35(55)56)27(49-31)14-29-21(9-37(59)60)18(2-6-34(53)54)28(48-29)15-32-24(20(4-8-36(57)58)26(50-32)13-25(17)47-30)12-40(65)71-46-43(68)41(66)42(67)44(72-46)45(69)70/h13-16,41-44,46,49-50,66-68H,1-12H2,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,69,70)/b25-13-,26-13-,27-14-,28-15-,29-14?,30-16-,31-16-,32-15+

> <InChIKey>
PJHQGXHJRLRZFD-SWZNXJIYSA-N

> <SMILES>
O=C(O)CC=1C=2N=C(C1CCC(=O)O)/C=C/3\NC(=CC4=N/C(=C\C=5NC(C2)=C(C5CCC(=O)O)CC(=O)O)/C(=C4CCC(=O)O)CC(=O)O)C(=C3CCC(=O)O)CC(=O)OC6OC(C(O)C(O)C6O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C46H46N4O22

> <Major_Isotope_Mass>
1006.260369112

> <ALogP>
0.5668

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01600

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Uroporphyrin III

> <Precursor_SMILES>
OC(=O)CCC1=C(CC(O)=O)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(CC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CCC(O)=O)=C4CC(O)=O)/C(CC(O)=O)=C3CCC(O)=O

> <Precursor_InChI>
InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

> <Precursor_InChIKey>
VZVFNUAIRVUCEW-UJJXFSCMSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
830.2282

$$$$
BTM01601
  CDK     09212211122D

 72 77  0  0  0  0  0  0  0  0999 V2000
    5.1169   -3.7443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6098   -3.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2294   -5.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -2.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8633   -1.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2671   -0.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2671    0.5106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5671    1.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6377    0.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1306    0.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0031   -1.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4960   -0.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1165    0.4716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3684   -2.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5671    2.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2671    3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671    2.7606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771    3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771    2.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0771    3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229    2.7606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229    1.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0771    0.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771    1.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771    0.5106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771   -0.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671   -1.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808   -1.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064    0.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1420    0.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2936   -1.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7865   -1.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4070    0.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6589   -2.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337   -3.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7395   -5.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324   -5.0557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199   -6.5681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733    0.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477    2.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6406    2.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2612    3.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512    6.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583    6.0425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717    7.5536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864   -1.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2796   -2.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260   -4.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993   -1.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976    5.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7465    5.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6210    6.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1137    6.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9882    7.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3700    8.7067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4809    7.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4836    7.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018    8.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5945    8.9539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273   10.0247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3554    8.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7345    9.7962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6049   11.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0881   10.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9551   12.1010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7208    9.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2145    9.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8386    8.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4623    6.9047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9817   12.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8518   13.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4885   12.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  5  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  3  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  6 27  2  0  0  0  0 
 26 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 24 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 22 39  1  0  0  0  0 
 39 40  2  0  0  0  0 
 20 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  2  0  0  0  0 
 43 45  1  0  0  0  0 
 39 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 47 48  2  0  0  0  0 
 47 49  1  0  0  0  0 
 18 50  1  0  0  0  0 
 50 51  2  0  0  0  0 
 16 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52 53  1  0  0  0  0 
 53 54  1  0  0  0  0 
 54 55  2  0  0  0  0 
 54 56  1  0  0  0  0 
 50 57  1  0  0  0  0 
 57 58  1  0  0  0  0 
 58 59  2  0  0  0  0 
 58 60  1  0  0  0  0 
 61 56  1  0  0  0  0 
 61 62  1  0  0  0  0 
 62 63  1  0  0  0  0 
 63 64  1  0  0  0  0 
 64 65  1  0  0  0  0 
 64 66  1  0  0  0  0 
 66 67  1  0  0  0  0 
 66 68  1  0  0  0  0 
 61 68  1  0  0  0  0 
 68 69  1  0  0  0  0 
 63 70  1  0  0  0  0 
 70 71  1  0  0  0  0 
 70 72  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C46H46N4O22/c51-33(52)5-1-17-22(10-37(59)60)31-16-32-23(11-38(61)62)19(3-7-35(55)56)28(50-32)14-29-21(9-36(57)58)18(2-6-34(53)54)27(49-29)15-30-24(12-39(63)64)20(26(48-30)13-25(17)47-31)4-8-40(65)71-46-43(68)41(66)42(67)44(72-46)45(69)70/h13-16,41-44,46,48,50,66-68H,1-12H2,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,69,70)/b25-13-,26-13-,27-15-,28-14-,29-14?,30-15+,31-16-,32-16-

> <InChIKey>
QEFSKHSEJOYPNL-PLLNEKHDSA-N

> <SMILES>
O=C(O)CC=1C=2N=C(C1CCC(=O)O)/C=C/3\NC(=CC4=N/C(=C\C=5NC(C2)=C(C5CCC(=O)O)CC(=O)O)/C(=C4CCC(=O)O)CC(=O)O)C(=C3CCC(=O)OC6OC(C(O)C(O)C6O)C(O)=O)CC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C46H46N4O22

> <Major_Isotope_Mass>
1006.260369112

> <ALogP>
0.5668

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01601

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Uroporphyrin III

> <Precursor_SMILES>
OC(=O)CCC1=C(CC(O)=O)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(CC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CCC(O)=O)=C4CC(O)=O)/C(CC(O)=O)=C3CCC(O)=O

> <Precursor_InChI>
InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

> <Precursor_InChIKey>
VZVFNUAIRVUCEW-UJJXFSCMSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
830.2282

$$$$
BTM01602
  CDK     09212211122D

 72 77  0  0  0  0  0  0  0  0999 V2000
    4.3105   -6.1611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8034   -6.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4230   -7.6735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6766   -5.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569   -3.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4607   -3.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4607   -1.9062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7607   -1.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8313   -2.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3242   -2.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1967   -3.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6896   -3.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3101   -1.9452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5620   -4.5310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7607    0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4607    1.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1607    0.3438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707    1.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707    0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293    1.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293    0.3438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293   -1.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293   -1.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707   -1.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707   -1.9062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707   -3.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1607   -4.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2744   -3.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5000   -2.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4706   -2.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0911   -0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5841   -0.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4565   -1.8987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2046    0.6872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3452   -5.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280   -6.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208   -6.1611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0916   -7.6735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331   -1.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3413   -0.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8342    0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548    1.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448    3.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7481    3.6257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653    5.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0601   -2.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8177   -4.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447   -6.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2624   -4.2424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3912    2.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9401    2.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8146    3.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073    3.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1818    4.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5636    6.2899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6745    4.7753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6772    5.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954    6.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881    6.5372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209    7.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3341   -5.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7978   -4.8887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8741   -5.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5085   -7.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5867   -8.4220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0618   -7.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6986   -9.2524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686   -6.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255   -7.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3173   -5.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3928   -6.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6851   -4.0719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  5  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  3  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  6 27  2  0  0  0  0 
 26 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 24 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 22 39  1  0  0  0  0 
 39 40  2  0  0  0  0 
 20 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  2  0  0  0  0 
 43 45  1  0  0  0  0 
 39 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 47 48  2  0  0  0  0 
 47 49  1  0  0  0  0 
 18 50  1  0  0  0  0 
 50 51  2  0  0  0  0 
 16 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52 53  1  0  0  0  0 
 53 54  1  0  0  0  0 
 54 55  2  0  0  0  0 
 54 56  1  0  0  0  0 
 50 57  1  0  0  0  0 
 57 58  1  0  0  0  0 
 58 59  2  0  0  0  0 
 58 60  1  0  0  0  0 
 61 49  1  0  0  0  0 
 61 62  1  0  0  0  0 
 62 63  1  0  0  0  0 
 63 64  1  0  0  0  0 
 64 65  1  0  0  0  0 
 64 66  1  0  0  0  0 
 66 67  1  0  0  0  0 
 66 68  1  0  0  0  0 
 61 68  1  0  0  0  0 
 68 69  1  0  0  0  0 
 63 70  1  0  0  0  0 
 70 71  1  0  0  0  0 
 70 72  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C46H46N4O22/c51-33(52)5-1-17-21(9-37(59)60)29-14-28-20(4-8-36(57)58)24(12-40(65)71-46-43(68)41(66)42(67)44(72-46)45(69)70)32(50-28)15-27-19(3-7-35(55)56)23(11-39(63)64)31(49-27)16-30-22(10-38(61)62)18(2-6-34(53)54)26(48-30)13-25(17)47-29/h13-16,41-44,46-47,49,66-68H,1-12H2,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,69,70)/b25-13-,26-13-,27-15-,28-14-,29-14+,30-16-,31-16-,32-15?

> <InChIKey>
WMBVXFFBBVMIQR-BTCRUINTSA-N

> <SMILES>
O=C(O)CC=1C=2N=C(C1CCC(=O)O)/C=C/3\NC(=CC4=N/C(=C\C=5NC(C2)=C(C5CCC(=O)O)CC(=O)O)/C(=C4CCC(=O)O)CC(=O)OC6OC(C(O)C(O)C6O)C(O)=O)C(=C3CCC(=O)O)CC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C46H46N4O22

> <Major_Isotope_Mass>
1006.260369112

> <ALogP>
0.5668

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01602

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Uroporphyrin III

> <Precursor_SMILES>
OC(=O)CCC1=C(CC(O)=O)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(CC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CCC(O)=O)=C4CC(O)=O)/C(CC(O)=O)=C3CCC(O)=O

> <Precursor_InChI>
InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

> <Precursor_InChIKey>
VZVFNUAIRVUCEW-UJJXFSCMSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
830.2282

$$$$
BTM01603
  CDK     09212211122D

 72 77  0  0  0  0  0  0  0  0999 V2000
    6.1130   -0.6719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6059   -0.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2255   -2.1843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4791    0.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8594    1.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2632    2.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2632    3.5830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5632    4.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6338    3.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1267    3.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9992    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4921    2.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1126    3.5440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3645    0.9582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5632    5.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2632    6.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9632    5.8330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    6.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732    5.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732    6.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2268    5.8330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2268    4.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732    3.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732    4.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    3.5830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    2.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9632    1.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769    1.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025    3.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1459    3.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2975    1.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7904    1.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4109    3.2466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6628    0.6608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8624   -0.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7356   -2.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2285   -1.9832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160   -3.4957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    4.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438    5.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    5.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2573    6.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8265    8.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4470   10.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    8.7245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825    1.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2835    0.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4299   -1.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1937    8.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7426    8.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6171    9.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1098    9.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9843   10.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3661   11.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4770   10.2645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7596   10.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777   11.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8704   11.6364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5032   12.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4611    9.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0844   11.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2161   12.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2674   12.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1322   13.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9024   11.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3963   10.9131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0223    9.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6484    8.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416   13.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264   15.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350   14.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  5  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  3  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  6 27  2  0  0  0  0 
 26 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 24 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 22 39  1  0  0  0  0 
 39 40  2  0  0  0  0 
 20 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  2  0  0  0  0 
 43 45  1  0  0  0  0 
 39 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 47 48  2  0  0  0  0 
 47 49  1  0  0  0  0 
 18 50  1  0  0  0  0 
 50 51  2  0  0  0  0 
 16 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52 53  1  0  0  0  0 
 53 54  1  0  0  0  0 
 54 55  2  0  0  0  0 
 54 56  1  0  0  0  0 
 50 57  1  0  0  0  0 
 57 58  1  0  0  0  0 
 58 59  2  0  0  0  0 
 58 60  1  0  0  0  0 
 61 45  1  0  0  0  0 
 61 62  1  0  0  0  0 
 62 63  1  0  0  0  0 
 63 64  1  0  0  0  0 
 64 65  1  0  0  0  0 
 64 66  1  0  0  0  0 
 66 67  1  0  0  0  0 
 66 68  1  0  0  0  0 
 61 68  1  0  0  0  0 
 68 69  1  0  0  0  0 
 63 70  1  0  0  0  0 
 70 71  1  0  0  0  0 
 70 72  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C46H46N4O22/c51-33(52)5-1-17-21(9-36(57)58)29-15-28-20(4-8-40(65)71-46-43(68)41(66)42(67)44(72-46)45(69)70)24(12-39(63)64)30(50-28)14-27-19(3-7-35(55)56)23(11-38(61)62)32(49-27)16-31-22(10-37(59)60)18(2-6-34(53)54)26(48-31)13-25(17)47-29/h13-16,41-44,46-47,49,66-68H,1-12H2,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,69,70)/b25-13-,26-13-,27-14-,28-15-,29-15+,30-14?,31-16-,32-16-

> <InChIKey>
HOTGSFCXQWMIDT-LDTBACEHSA-N

> <SMILES>
O=C(O)CC=1C=2N=C(C1CCC(=O)O)/C=C/3\NC(=CC4=N/C(=C\C=5NC(C2)=C(C5CCC(=O)O)CC(=O)O)/C(=C4CCC(=O)OC6OC(C(O)C(O)C6O)C(O)=O)CC(=O)O)C(=C3CCC(=O)O)CC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C46H46N4O22

> <Major_Isotope_Mass>
1006.260369112

> <ALogP>
0.5668

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01603

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Uroporphyrin III

> <Precursor_SMILES>
OC(=O)CCC1=C(CC(O)=O)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(CC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CCC(O)=O)=C4CC(O)=O)/C(CC(O)=O)=C3CCC(O)=O

> <Precursor_InChI>
InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

> <Precursor_InChIKey>
VZVFNUAIRVUCEW-UJJXFSCMSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
830.2282

$$$$
BTM01604
  CDK     09212211122D

 72 77  0  0  0  0  0  0  0  0999 V2000
    4.9186   -4.1814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4115   -4.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0311   -5.6939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2847   -3.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6650   -1.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0688   -1.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0688    0.0734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3688    0.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4394   -0.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9324   -0.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8048   -1.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2977   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9182    0.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1701   -2.5514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3688    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0688    3.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688    2.3234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4788    3.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1212    3.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4212    2.3234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4212    0.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1212    0.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788    0.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4788    0.0734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4788   -1.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688   -2.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8825   -1.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082   -0.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3402   -0.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4918   -1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9848   -1.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6053   -0.2630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8572   -2.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337   -3.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7395   -5.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324   -5.0557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199   -6.5681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1750    0.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9494    1.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424    1.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0629    3.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3529    5.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1400    5.6054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9735    7.1164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1119   -2.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779   -3.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6243   -4.5306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6976   -2.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9994    4.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5482    4.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4227    5.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9154    5.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7899    6.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1717    8.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2826    6.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853    7.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9035    8.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3962    8.5168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290    9.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9931   -7.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5045   -7.6448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3828   -8.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7720  -10.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527  -11.4351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2747  -10.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6643  -11.7513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823   -9.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1100   -9.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8751   -8.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7527   -9.9265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4898   -7.3418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  5  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  3  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  6 27  2  0  0  0  0 
 26 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 24 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 22 39  1  0  0  0  0 
 39 40  2  0  0  0  0 
 20 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  2  0  0  0  0 
 43 45  1  0  0  0  0 
 39 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 47 48  2  0  0  0  0 
 47 49  1  0  0  0  0 
 18 50  1  0  0  0  0 
 50 51  2  0  0  0  0 
 16 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52 53  1  0  0  0  0 
 53 54  1  0  0  0  0 
 54 55  2  0  0  0  0 
 54 56  1  0  0  0  0 
 50 57  1  0  0  0  0 
 57 58  1  0  0  0  0 
 58 59  2  0  0  0  0 
 58 60  1  0  0  0  0 
 61 38  1  0  0  0  0 
 61 62  1  0  0  0  0 
 62 63  1  0  0  0  0 
 63 64  1  0  0  0  0 
 64 65  1  0  0  0  0 
 64 66  1  0  0  0  0 
 66 67  1  0  0  0  0 
 66 68  1  0  0  0  0 
 61 68  1  0  0  0  0 
 68 69  1  0  0  0  0 
 63 70  1  0  0  0  0 
 70 71  1  0  0  0  0 
 70 72  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C46H46N4O22/c51-33(52)5-1-17-21(9-37(59)60)29-14-27-19(3-7-35(55)56)22(10-38(61)62)30(49-27)15-28-20(4-8-36(57)58)24(12-40(65)71-46-43(68)41(66)42(67)44(72-46)45(69)70)32(50-28)16-31-23(11-39(63)64)18(2-6-34(53)54)26(48-31)13-25(17)47-29/h13-16,41-44,46-47,50,66-68H,1-12H2,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,69,70)/b25-13-,26-13-,27-14-,28-15-,29-14+,30-15?,31-16-,32-16-

> <InChIKey>
AKWTUJZYVYOHPN-JRLFCQIKSA-N

> <SMILES>
O=C(O)CC=1C=2N=C(C1CCC(=O)O)/C=C/3\NC(=CC4=N/C(=C\C=5NC(C2)=C(C5CCC(=O)O)CC(=O)OC6OC(C(O)C(O)C6O)C(O)=O)/C(=C4CCC(=O)O)CC(=O)O)C(=C3CCC(=O)O)CC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C46H46N4O22

> <Major_Isotope_Mass>
1006.260369112

> <ALogP>
0.5668

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01604

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Uroporphyrin III

> <Precursor_SMILES>
OC(=O)CCC1=C(CC(O)=O)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(CC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CCC(O)=O)=C4CC(O)=O)/C(CC(O)=O)=C3CCC(O)=O

> <Precursor_InChI>
InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

> <Precursor_InChIKey>
VZVFNUAIRVUCEW-UJJXFSCMSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
830.2282

$$$$
BTM01605
  CDK     09212211122D

 72 77  0  0  0  0  0  0  0  0999 V2000
    5.7120   -3.8313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2049   -3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8245   -5.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0781   -2.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4584   -1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8622   -1.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8622    0.4236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1622    1.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2328   -0.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257    0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5982   -1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0911   -0.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7116    0.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9635   -2.2012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1622    2.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8622    3.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622    2.6736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2722    3.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9722    2.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6722    3.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6278    2.6736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6278    1.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6722    0.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9722    1.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2722    0.4236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2722   -1.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622   -1.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6759   -1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015   -0.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0246    0.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8970   -0.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3900   -0.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0105    0.5242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2624   -2.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614   -4.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3346   -5.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275   -5.1427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -6.6551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9684    0.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428    2.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7135    2.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    3.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6241    6.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1311    6.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2446    7.5131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815   -2.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588   -3.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052   -4.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7784   -2.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7927    4.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3416    4.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2161    6.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7088    6.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5833    7.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9651    8.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0760    7.1051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0787    7.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6969    8.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1896    8.8670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8224    9.9377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7553   -1.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3881   -0.5362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8813   -0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7521   -1.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2441   -1.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1414   -2.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0220   -4.1848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6261   -3.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0111   -4.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4969    0.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9893    1.1337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6201    2.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  5  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  3  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  6 27  2  0  0  0  0 
 26 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 24 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 22 39  1  0  0  0  0 
 39 40  2  0  0  0  0 
 20 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  2  0  0  0  0 
 43 45  1  0  0  0  0 
 39 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 47 48  2  0  0  0  0 
 47 49  1  0  0  0  0 
 18 50  1  0  0  0  0 
 50 51  2  0  0  0  0 
 16 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52 53  1  0  0  0  0 
 53 54  1  0  0  0  0 
 54 55  2  0  0  0  0 
 54 56  1  0  0  0  0 
 50 57  1  0  0  0  0 
 57 58  1  0  0  0  0 
 58 59  2  0  0  0  0 
 58 60  1  0  0  0  0 
 61 34  1  0  0  0  0 
 61 62  1  0  0  0  0 
 62 63  1  0  0  0  0 
 63 64  1  0  0  0  0 
 64 65  1  0  0  0  0 
 64 66  1  0  0  0  0 
 66 67  1  0  0  0  0 
 66 68  1  0  0  0  0 
 61 68  1  0  0  0  0 
 68 69  1  0  0  0  0 
 63 70  1  0  0  0  0 
 70 71  1  0  0  0  0 
 70 72  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C46H46N4O22/c51-33(52)5-1-17-21(9-36(57)58)29-14-27-19(3-7-35(55)56)22(10-37(59)60)30(49-27)15-28-20(4-8-40(65)71-46-43(68)41(66)42(67)44(72-46)45(69)70)24(12-39(63)64)32(50-28)16-31-23(11-38(61)62)18(2-6-34(53)54)26(48-31)13-25(17)47-29/h13-16,41-44,46-47,50,66-68H,1-12H2,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,69,70)/b25-13-,26-13-,27-14-,28-15-,29-14+,30-15?,31-16-,32-16-

> <InChIKey>
OTMHDHUKQAQCNY-JRLFCQIKSA-N

> <SMILES>
O=C(O)CC=1C=2N=C(C1CCC(=O)O)/C=C/3\NC(=CC4=N/C(=C\C=5NC(C2)=C(C5CCC(=O)OC6OC(C(O)C(O)C6O)C(O)=O)CC(=O)O)/C(=C4CCC(=O)O)CC(=O)O)C(=C3CCC(=O)O)CC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C46H46N4O22

> <Major_Isotope_Mass>
1006.260369112

> <ALogP>
0.5668

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01605

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Uroporphyrin III

> <Precursor_SMILES>
OC(=O)CCC1=C(CC(O)=O)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(CC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CCC(O)=O)=C4CC(O)=O)/C(CC(O)=O)=C3CCC(O)=O

> <Precursor_InChI>
InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

> <Precursor_InChIKey>
VZVFNUAIRVUCEW-UJJXFSCMSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
830.2282

$$$$
BTM01606
  CDK     09212211122D

 72 77  0  0  0  0  0  0  0  0999 V2000
    5.1169   -3.7443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6098   -3.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2294   -5.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -2.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8633   -1.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2671   -0.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2671    0.5106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5671    1.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6377    0.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1306    0.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0031   -1.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4960   -0.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1165    0.4716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3684   -2.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5671    2.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2671    3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671    2.7606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771    3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771    2.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0771    3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229    2.7606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229    1.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0771    0.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771    1.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771    0.5106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771   -0.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671   -1.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808   -1.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064    0.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1420    0.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2936   -1.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7865   -1.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4070    0.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6589   -2.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337   -3.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7395   -5.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324   -5.0557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199   -6.5681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733    0.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477    2.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6406    2.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2612    3.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512    6.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583    6.0425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717    7.5536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864   -1.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2796   -2.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260   -4.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993   -1.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976    5.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7465    5.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6210    6.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1137    6.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9882    7.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3700    8.7067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4809    7.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4836    7.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018    8.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5945    8.9539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273   10.0247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8613   -1.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7486   -3.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2429   -3.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8640   -1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3578   -1.5703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9991   -0.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6288    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4824   -0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6149    0.6093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1109   -4.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6044   -4.1442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4855   -5.6476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  5  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  3  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  6 27  2  0  0  0  0 
 26 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 24 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 22 39  1  0  0  0  0 
 39 40  2  0  0  0  0 
 20 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  2  0  0  0  0 
 43 45  1  0  0  0  0 
 39 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 47 48  2  0  0  0  0 
 47 49  1  0  0  0  0 
 18 50  1  0  0  0  0 
 50 51  2  0  0  0  0 
 16 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52 53  1  0  0  0  0 
 53 54  1  0  0  0  0 
 54 55  2  0  0  0  0 
 54 56  1  0  0  0  0 
 50 57  1  0  0  0  0 
 57 58  1  0  0  0  0 
 58 59  2  0  0  0  0 
 58 60  1  0  0  0  0 
 61 14  1  0  0  0  0 
 61 62  1  0  0  0  0 
 62 63  1  0  0  0  0 
 63 64  1  0  0  0  0 
 64 65  1  0  0  0  0 
 64 66  1  0  0  0  0 
 66 67  1  0  0  0  0 
 66 68  1  0  0  0  0 
 61 68  1  0  0  0  0 
 68 69  1  0  0  0  0 
 63 70  1  0  0  0  0 
 70 71  1  0  0  0  0 
 70 72  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C46H46N4O22/c51-33(52)5-1-17-21(9-36(57)58)29-14-27-18(2-6-34(53)54)22(10-37(59)60)30(49-27)15-28-19(3-7-35(55)56)23(11-38(61)62)31(50-28)16-32-24(12-39(63)64)20(26(48-32)13-25(17)47-29)4-8-40(65)71-46-43(68)41(66)42(67)44(72-46)45(69)70/h13-16,41-44,46-47,50,66-68H,1-12H2,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,69,70)/b25-13-,26-13-,27-14-,28-15-,29-14+,30-15?,31-16-,32-16-

> <InChIKey>
UMDFKXPEZABHRA-JRLFCQIKSA-N

> <SMILES>
O=C(O)CC=1C=2N=C(C1CCC(=O)OC3OC(C(O)C(O)C3O)C(O)=O)/C=C/4\NC(=CC5=N/C(=C\C=6NC(C2)=C(C6CCC(=O)O)CC(=O)O)/C(=C5CCC(=O)O)CC(=O)O)C(=C4CCC(=O)O)CC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C46H46N4O22

> <Major_Isotope_Mass>
1006.260369112

> <ALogP>
0.5668

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01606

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Uroporphyrin III

> <Precursor_SMILES>
OC(=O)CCC1=C(CC(O)=O)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(CC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CCC(O)=O)=C4CC(O)=O)/C(CC(O)=O)=C3CCC(O)=O

> <Precursor_InChI>
InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

> <Precursor_InChIKey>
VZVFNUAIRVUCEW-UJJXFSCMSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
830.2282

$$$$
BTM01607
  CDK     09212211122D

 72 77  0  0  0  0  0  0  0  0999 V2000
    4.4284   -6.0111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9212   -6.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5409   -7.5235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7944   -4.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1748   -3.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5785   -3.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5785   -1.7563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8785   -1.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9492   -2.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4421   -2.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3145   -3.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8075   -3.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4280   -1.7952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6799   -4.3811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8785    0.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5785    1.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2785    0.4937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9885    1.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6885    0.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6115    1.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9115    0.4937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9115   -1.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6115   -1.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6885   -1.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9885   -1.7563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9885   -3.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2785   -4.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923   -3.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3821   -2.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8305   -1.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9821   -3.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4750   -3.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0955   -2.0926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3474   -4.6785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2274   -4.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458   -6.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1387   -6.0111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0262   -7.5235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3152   -1.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4592    0.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521    0.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726    1.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8627    3.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303    3.7757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832    5.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5085   -3.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8745   -3.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0209   -5.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941   -3.0388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    2.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0580    2.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9325    4.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4252    3.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2997    5.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6815    6.4399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7923    4.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7951    5.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133    6.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9059    6.6871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5388    7.7579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6677   -8.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2900  -10.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4210  -11.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9376  -11.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0719  -12.4362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3034   -9.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8096   -9.7092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1843   -8.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5591   -7.2394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0455  -12.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1768  -13.9381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5389  -12.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  5  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  3  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  6 27  2  0  0  0  0 
 26 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 24 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 22 39  1  0  0  0  0 
 39 40  2  0  0  0  0 
 20 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  2  0  0  0  0 
 43 45  1  0  0  0  0 
 39 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 47 48  2  0  0  0  0 
 47 49  1  0  0  0  0 
 18 50  1  0  0  0  0 
 50 51  2  0  0  0  0 
 16 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52 53  1  0  0  0  0 
 53 54  1  0  0  0  0 
 54 55  2  0  0  0  0 
 54 56  1  0  0  0  0 
 50 57  1  0  0  0  0 
 57 58  1  0  0  0  0 
 58 59  2  0  0  0  0 
 58 60  1  0  0  0  0 
 61  3  1  0  0  0  0 
 61 62  1  0  0  0  0 
 62 63  1  0  0  0  0 
 63 64  1  0  0  0  0 
 64 65  1  0  0  0  0 
 64 66  1  0  0  0  0 
 66 67  1  0  0  0  0 
 66 68  1  0  0  0  0 
 61 68  1  0  0  0  0 
 68 69  1  0  0  0  0 
 63 70  1  0  0  0  0 
 70 71  1  0  0  0  0 
 70 72  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C46H46N4O22/c51-33(52)5-1-17-21(9-37(59)60)29-14-27-18(2-6-34(53)54)22(10-38(61)62)30(48-27)15-28-19(3-7-35(55)56)23(11-39(63)64)31(49-28)16-32-24(20(4-8-36(57)58)26(50-32)13-25(17)47-29)12-40(65)71-46-43(68)41(66)42(67)44(72-46)45(69)70/h13-16,41-44,46-47,49,66-68H,1-12H2,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,69,70)/b25-13-,26-13-,27-14-,28-15-,29-14+,30-15?,31-16-,32-16-

> <InChIKey>
NKYWCXIRNVNONM-JRLFCQIKSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CC=2C=3N=C(C2CCC(=O)O)/C=C/4\NC(=CC5=N/C(=C\C=6NC(C3)=C(C6CCC(=O)O)CC(=O)O)/C(=C5CCC(=O)O)CC(=O)O)C(=C4CCC(=O)O)CC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C46H46N4O22

> <Major_Isotope_Mass>
1006.260369112

> <ALogP>
0.5668

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01607

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Uroporphyrin III

> <Precursor_SMILES>
OC(=O)CCC1=C(CC(O)=O)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(CC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CCC(O)=O)=C4CC(O)=O)/C(CC(O)=O)=C3CCC(O)=O

> <Precursor_InChI>
InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

> <Precursor_InChIKey>
VZVFNUAIRVUCEW-UJJXFSCMSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
830.2282

$$$$
BTM01608
  CDK     09212211122D

 64 68  0  0  0  0  0  0  0  0999 V2000
    5.1169   -3.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6098   -3.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2294   -5.3498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -2.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8633   -1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2671   -1.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2671    0.4175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5671    1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6377   -0.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1306    0.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0031   -1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4960   -0.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1165    0.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3684   -2.2074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5671    2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2671    3.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671    2.6675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771    3.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771    2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0771    3.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229    2.6675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229    1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0771    0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771    1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771    0.4175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771   -1.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671   -1.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808   -1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064   -0.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197    0.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7713   -1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2642   -1.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8847    0.1276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1366   -2.4582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337   -4.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7395   -5.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324   -5.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199   -6.6612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733    0.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477    2.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1184    2.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7389    3.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0290    6.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360    5.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6495    7.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864   -2.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2796   -2.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260   -4.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993   -1.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976    4.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7465    4.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6210    6.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1137    6.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9882    7.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3700    8.6136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4809    7.0990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4836    7.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018    8.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5945    8.8609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5892   13.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9710   12.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5217   12.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455   11.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273    9.9316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  5  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  3  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  6 27  2  0  0  0  0 
 26 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 24 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 22 39  1  0  0  0  0 
 39 40  2  0  0  0  0 
 20 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  2  0  0  0  0 
 43 45  1  0  0  0  0 
 39 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 47 48  2  0  0  0  0 
 47 49  1  0  0  0  0 
 18 50  1  0  0  0  0 
 50 51  2  0  0  0  0 
 16 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52 53  1  0  0  0  0 
 53 54  1  0  0  0  0 
 54 55  2  0  0  0  0 
 54 56  1  0  0  0  0 
 50 57  1  0  0  0  0 
 57 58  1  0  0  0  0 
 58 59  2  0  0  0  0 
 60 61  1  0  0  0  0 
 61 62  2  0  0  0  0 
 61 63  1  0  0  0  0 
 63 64  1  0  0  0  0 
 64 58  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C42H41N5O17/c48-34(43-17-42(63)64)9-22-18(1-5-35(49)50)26-13-27-19(2-6-36(51)52)24(11-40(59)60)32(45-27)16-33-25(12-41(61)62)21(4-8-38(55)56)29(47-33)15-31-23(10-39(57)58)20(3-7-37(53)54)28(46-31)14-30(22)44-26/h13-16,44,47H,1-12,17H2,(H,43,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/b26-13-,27-13-,28-14-,29-15-,30-14+,31-15?,32-16-,33-16-

> <InChIKey>
NFRMRVYVKWCATH-ZNNCOTJOSA-N

> <SMILES>
O=C(O)CC=1C=2N=C(C1CCC(=O)O)/C=C/3\NC(=CC4=N/C(=C\C=5NC(C2)=C(C5CCC(=O)O)CC(=O)O)/C(=C4CCC(=O)O)CC(=O)O)C(=C3CCC(=O)O)CC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C42H41N5O17

> <Major_Isotope_Mass>
887.2497448519999

> <ALogP>
1.5324

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01608

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Uroporphyrin III

> <Precursor_SMILES>
OC(=O)CCC1=C(CC(O)=O)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(CC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CCC(O)=O)=C4CC(O)=O)/C(CC(O)=O)=C3CCC(O)=O

> <Precursor_InChI>
InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

> <Precursor_InChIKey>
VZVFNUAIRVUCEW-UJJXFSCMSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
830.2282

$$$$
BTM01609
  CDK     09212211122D

 64 68  0  0  0  0  0  0  0  0999 V2000
    5.6246   -4.0642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174   -4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7370   -5.5766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9906   -2.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3710   -1.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7747   -1.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7747    0.1907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0747    0.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1453   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6383   -0.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5107   -1.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0036   -1.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6241    0.1517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8760   -2.4341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0747    2.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7747    3.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4747    2.4407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847    3.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8847    2.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5847    3.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153    2.4407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153    0.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5847    0.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8847    0.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847    0.1907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847   -1.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4747   -2.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5885   -1.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8141   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6343   -0.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -0.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2202    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0747    1.6987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5858   -0.4147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740   -4.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472   -5.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7400   -5.3756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6275   -6.8880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    0.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6553    1.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6260    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2465    3.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5366    5.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0437    5.7692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1571    7.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409   -1.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0365   -3.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1829   -4.5305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2562   -2.1644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7053    4.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2541    4.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286    5.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6213    5.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4958    7.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8777    8.3869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9913    7.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6094    8.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1021    8.6341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349    9.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2302    9.1616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3557    7.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9739    6.5762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8630    8.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9885    6.8722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  5  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  3  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  6 27  2  0  0  0  0 
 26 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 24 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 22 39  1  0  0  0  0 
 39 40  2  0  0  0  0 
 20 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  2  0  0  0  0 
 43 45  1  0  0  0  0 
 39 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 47 48  2  0  0  0  0 
 47 49  1  0  0  0  0 
 18 50  1  0  0  0  0 
 50 51  2  0  0  0  0 
 16 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52 53  1  0  0  0  0 
 53 54  1  0  0  0  0 
 54 55  2  0  0  0  0 
 50 56  1  0  0  0  0 
 56 57  1  0  0  0  0 
 57 58  2  0  0  0  0 
 57 59  1  0  0  0  0 
 60 61  1  0  0  0  0 
 61 62  2  0  0  0  0 
 61 63  1  0  0  0  0 
 63 64  1  0  0  0  0 
 64 54  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C42H41N5O17/c48-34(43-17-42(63)64)5-1-18-22(9-38(55)56)30-14-28-20(3-7-36(51)52)23(10-39(57)58)31(46-28)15-29-21(4-8-37(53)54)25(12-41(61)62)33(47-29)16-32-24(11-40(59)60)19(2-6-35(49)50)27(45-32)13-26(18)44-30/h13-16,44,47H,1-12,17H2,(H,43,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/b26-13-,27-13-,28-14-,29-15-,30-14+,31-15?,32-16-,33-16-

> <InChIKey>
GKANRJQCGUNQSD-ZNNCOTJOSA-N

> <SMILES>
O=C(O)CC=1C=2N=C(C1CCC(=O)O)/C=C/3\NC(=CC4=N/C(=C\C=5NC(C2)=C(C5CCC(=O)O)CC(=O)O)/C(=C4CCC(=O)O)CC(=O)O)C(=C3CCC(=O)NCC(O)=O)CC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C42H41N5O17

> <Major_Isotope_Mass>
887.2497448519999

> <ALogP>
1.5324

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01609

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Uroporphyrin III

> <Precursor_SMILES>
OC(=O)CCC1=C(CC(O)=O)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(CC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CCC(O)=O)=C4CC(O)=O)/C(CC(O)=O)=C3CCC(O)=O

> <Precursor_InChI>
InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

> <Precursor_InChIKey>
VZVFNUAIRVUCEW-UJJXFSCMSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
830.2282

$$$$
BTM01610
  CDK     09212211122D

 64 68  0  0  0  0  0  0  0  0999 V2000
    4.0212   -5.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5140   -5.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1336   -6.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3872   -4.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7676   -2.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1713   -2.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1713   -0.9228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4713   -0.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5420   -1.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0349   -1.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9073   -2.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4002   -2.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0208   -0.9617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2727   -3.5476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4713    1.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1713    2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713    1.3272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5813    2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2813    1.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0187    2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3187    1.3272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3187   -0.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0187   -0.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2813   -0.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5813   -0.9228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5813   -2.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713   -3.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149   -2.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7893   -1.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600   -1.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3805    0.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8734    0.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7459   -0.9152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4940    1.6706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294   -5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562   -6.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366   -6.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9759   -8.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224   -0.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0520    0.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226    1.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    2.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9332    4.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597    4.6557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5537    6.1668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1028   -1.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554   -3.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358   -4.8303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1019    3.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    3.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5253    4.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0179    4.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8924    5.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2743    7.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851    5.7587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3879    6.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0060    7.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4987    7.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1315    8.5914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9875   -5.6108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1143   -4.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7339   -3.0251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6215   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483   -3.3179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  5  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  3  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  6 27  2  0  0  0  0 
 26 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 24 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 22 39  1  0  0  0  0 
 39 40  2  0  0  0  0 
 20 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  2  0  0  0  0 
 43 45  1  0  0  0  0 
 39 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 47 48  2  0  0  0  0 
 18 49  1  0  0  0  0 
 49 50  2  0  0  0  0 
 16 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52 53  1  0  0  0  0 
 53 54  2  0  0  0  0 
 53 55  1  0  0  0  0 
 49 56  1  0  0  0  0 
 56 57  1  0  0  0  0 
 57 58  2  0  0  0  0 
 57 59  1  0  0  0  0 
 60 61  1  0  0  0  0 
 61 62  2  0  0  0  0 
 61 63  1  0  0  0  0 
 63 64  1  0  0  0  0 
 64 47  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C42H41N5O17/c48-34(43-17-42(63)64)9-22-18(1-5-35(49)50)28-15-31-23(10-39(57)58)19(2-6-36(51)52)26(45-31)13-27-20(3-7-37(53)54)24(11-40(59)60)32(46-27)16-33-25(12-41(61)62)21(4-8-38(55)56)29(47-33)14-30(22)44-28/h13-16,45,47H,1-12,17H2,(H,43,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/b26-13-,27-13-,28-15-,29-14-,30-14?,31-15+,32-16-,33-16-

> <InChIKey>
SDWLFSSRRDTPTD-IBLLDJNKSA-N

> <SMILES>
O=C(O)CC=1C=2N=C(C1CCC(=O)O)/C=C/3\NC(=CC4=N/C(=C\C=5NC(C2)=C(C5CCC(=O)O)CC(=O)O)/C(=C4CCC(=O)O)CC(=O)NCC(O)=O)C(=C3CCC(=O)O)CC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C42H41N5O17

> <Major_Isotope_Mass>
887.2497448519999

> <ALogP>
1.5324

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01610

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Uroporphyrin III

> <Precursor_SMILES>
OC(=O)CCC1=C(CC(O)=O)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(CC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CCC(O)=O)=C4CC(O)=O)/C(CC(O)=O)=C3CCC(O)=O

> <Precursor_InChI>
InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

> <Precursor_InChIKey>
VZVFNUAIRVUCEW-UJJXFSCMSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
830.2282

$$$$
BTM01611
  CDK     09212211122D

 64 68  0  0  0  0  0  0  0  0999 V2000
    4.8378   -3.3538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3306   -3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9502   -4.8663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2038   -2.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5842   -0.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9879   -0.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9879    0.9010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3585    0.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8515    0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7239   -0.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2168   -0.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8373    0.8620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0892   -1.7238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    3.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9879    3.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6879    3.1510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979    3.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0979    3.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021    3.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5021    3.1510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5021    1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021    0.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0979    1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979    0.9010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979   -0.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6879   -1.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8017   -0.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0273    0.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4211    0.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5727   -0.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0657   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6862    0.5646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9381   -2.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4128   -3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4604   -4.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9532   -4.6652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1593   -6.1777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942    1.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8685    2.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9820    4.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512    6.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717    7.5536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1928   -1.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588   -2.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052   -3.7030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7784   -1.3370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9185    5.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4673    5.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3418    6.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8345    6.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7090    7.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0908    9.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2017    7.5825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045    7.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8226    9.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153    9.3444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481   10.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1795    8.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3071    7.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9276    5.7516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8141    7.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583    6.0425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  5  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  3  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  6 27  2  0  0  0  0 
 26 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 24 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 22 39  1  0  0  0  0 
 39 40  2  0  0  0  0 
 20 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  2  0  0  0  0 
 39 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 46 47  2  0  0  0  0 
 46 48  1  0  0  0  0 
 18 49  1  0  0  0  0 
 49 50  2  0  0  0  0 
 16 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52 53  1  0  0  0  0 
 53 54  2  0  0  0  0 
 53 55  1  0  0  0  0 
 49 56  1  0  0  0  0 
 56 57  1  0  0  0  0 
 57 58  2  0  0  0  0 
 57 59  1  0  0  0  0 
 60 61  1  0  0  0  0 
 61 62  2  0  0  0  0 
 61 63  1  0  0  0  0 
 63 64  1  0  0  0  0 
 64 43  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C42H41N5O17/c48-34(43-17-42(63)64)5-1-18-22(9-38(55)56)30-15-29-21(4-8-37(53)54)25(12-41(61)62)33(47-29)16-32-24(11-40(59)60)20(3-7-36(51)52)27(45-32)13-26-19(2-6-35(49)50)23(10-39(57)58)31(44-26)14-28(18)46-30/h13-16,44,47H,1-12,17H2,(H,43,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/b26-13-,27-13-,28-14-,29-15-,30-15?,31-14+,32-16-,33-16-

> <InChIKey>
FQNYHCFFYATRSK-FSBFDZIPSA-N

> <SMILES>
O=C(O)CC=1C=2N=C(C1CCC(=O)O)/C=C/3\NC(=CC4=N/C(=C\C=5NC(C2)=C(C5CCC(=O)O)CC(=O)O)/C(=C4CCC(=O)NCC(O)=O)CC(=O)O)C(=C3CCC(=O)O)CC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C42H41N5O17

> <Major_Isotope_Mass>
887.249744852

> <ALogP>
1.5324

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01611

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Uroporphyrin III

> <Precursor_SMILES>
OC(=O)CCC1=C(CC(O)=O)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(CC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CCC(O)=O)=C4CC(O)=O)/C(CC(O)=O)=C3CCC(O)=O

> <Precursor_InChI>
InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

> <Precursor_InChIKey>
VZVFNUAIRVUCEW-UJJXFSCMSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
830.2282

$$$$
BTM01612
  CDK     09212211122D

 64 68  0  0  0  0  0  0  0  0999 V2000
    4.9186   -4.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4115   -4.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0311   -5.7869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2847   -3.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6650   -1.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0688   -1.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0688   -0.0197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3688    0.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4394   -0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9324   -0.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8048   -1.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2977   -1.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9182   -0.0586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1701   -2.6445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3688    2.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0688    2.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688    2.2303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4788    2.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788    2.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1212    2.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4212    2.2303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4212    0.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1212   -0.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788    0.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4788   -0.0197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4788   -1.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688   -2.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8825   -1.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082   -0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8180   -0.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9696   -1.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4625   -1.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0830   -0.3095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3349   -2.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337   -4.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7395   -5.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324   -5.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1750    0.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9494    1.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201    1.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5406    3.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8307    5.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377    5.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4512    7.0699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1119   -2.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779   -3.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6243   -4.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6976   -2.2576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9994    4.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5482    4.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4227    5.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9154    5.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7899    6.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1717    8.1765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2826    6.6618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853    6.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9035    8.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3962    8.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290    9.4945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467  -10.4665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3735   -9.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1194   -9.3933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9931   -7.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199   -6.6612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  5  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  3  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  6 27  2  0  0  0  0 
 26 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 24 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 22 38  1  0  0  0  0 
 38 39  2  0  0  0  0 
 20 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  2  0  0  0  0 
 42 44  1  0  0  0  0 
 38 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 46 47  2  0  0  0  0 
 46 48  1  0  0  0  0 
 18 49  1  0  0  0  0 
 49 50  2  0  0  0  0 
 16 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52 53  1  0  0  0  0 
 53 54  2  0  0  0  0 
 53 55  1  0  0  0  0 
 49 56  1  0  0  0  0 
 56 57  1  0  0  0  0 
 57 58  2  0  0  0  0 
 57 59  1  0  0  0  0 
 60 61  1  0  0  0  0 
 61 62  2  0  0  0  0 
 61 63  1  0  0  0  0 
 63 64  1  0  0  0  0 
 64 36  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C42H41N5O17/c48-34(43-17-42(63)64)9-22-18(1-5-35(49)50)28-14-31-24(11-40(59)60)21(4-8-38(55)56)29(47-31)15-32-23(10-39(57)58)19(2-6-36(51)52)26(45-32)13-27-20(3-7-37(53)54)25(12-41(61)62)33(46-27)16-30(22)44-28/h13-16,44-45H,1-12,17H2,(H,43,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/b26-13-,27-13-,28-14-,29-15-,30-16-,31-14?,32-15+,33-16-

> <InChIKey>
YHAUCSSWIPAYMH-OWTDIZNISA-N

> <SMILES>
O=C(O)CC=1C=2N=C(C1CCC(=O)O)/C=C/3\NC(=CC4=N/C(=C\C=5NC(C2)=C(C5CCC(=O)O)CC(=O)NCC(O)=O)/C(=C4CCC(=O)O)CC(=O)O)C(=C3CCC(=O)O)CC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C42H41N5O17

> <Major_Isotope_Mass>
887.2497448519999

> <ALogP>
1.5324

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01612

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Uroporphyrin III

> <Precursor_SMILES>
OC(=O)CCC1=C(CC(O)=O)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(CC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CCC(O)=O)=C4CC(O)=O)/C(CC(O)=O)=C3CCC(O)=O

> <Precursor_InChI>
InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

> <Precursor_InChIKey>
VZVFNUAIRVUCEW-UJJXFSCMSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
830.2282

$$$$
BTM01613
  CDK     09212211122D

 64 68  0  0  0  0  0  0  0  0999 V2000
    5.6714   -3.5865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1643   -3.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7839   -5.0989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0374   -2.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4178   -1.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8216   -0.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8216    0.6684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1216    1.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1922    0.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6851    0.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5575   -0.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0505   -0.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6710    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9229   -1.9564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1216    2.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8216    3.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5216    2.9184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2316    3.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9316    2.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6316    3.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6684    2.9184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6684    1.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6316    0.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9316    1.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2316    0.6684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2316   -0.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5216   -1.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353   -1.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8609    0.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5875    0.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6377    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0903    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4928   -0.3163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208   -3.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940   -5.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7869   -4.8978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744   -6.4103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278    1.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022    2.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729    2.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2934    4.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834    6.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0905    6.2469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040    7.7579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409   -1.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0365   -3.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1829   -4.5305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2562   -2.1644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521    5.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3010    5.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1755    6.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6682    6.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5427    7.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9245    8.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0354    7.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0381    7.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6563    8.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1490    9.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818   10.1825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0959    2.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6433    2.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2408    4.3419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5931    1.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1405    2.1998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  5  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  3  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  6 27  2  0  0  0  0 
 26 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 24 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 28 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  2  0  0  0  0 
 35 37  1  0  0  0  0 
 22 38  1  0  0  0  0 
 38 39  2  0  0  0  0 
 20 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  2  0  0  0  0 
 42 44  1  0  0  0  0 
 38 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 46 47  2  0  0  0  0 
 46 48  1  0  0  0  0 
 18 49  1  0  0  0  0 
 49 50  2  0  0  0  0 
 16 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52 53  1  0  0  0  0 
 53 54  2  0  0  0  0 
 53 55  1  0  0  0  0 
 49 56  1  0  0  0  0 
 56 57  1  0  0  0  0 
 57 58  2  0  0  0  0 
 57 59  1  0  0  0  0 
 60 61  1  0  0  0  0 
 61 62  2  0  0  0  0 
 61 63  1  0  0  0  0 
 63 64  1  0  0  0  0 
 64 32  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C42H41N5O17/c48-34(43-17-42(63)64)5-1-18-22(9-38(55)56)32-16-33-25(12-41(61)62)20(3-7-36(51)52)27(45-33)13-26-19(2-6-35(49)50)23(10-39(57)58)31(44-26)15-29-21(4-8-37(53)54)24(11-40(59)60)30(47-29)14-28(18)46-32/h13-16,44,46H,1-12,17H2,(H,43,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/b26-13-,27-13-,28-14-,29-15-,30-14?,31-15+,32-16-,33-16-

> <InChIKey>
WUABRMJXOPPMDE-GVAYBIMLSA-N

> <SMILES>
O=C(O)CC=1C=2N=C(C1CCC(=O)O)/C=C/3\NC(=CC4=N/C(=C\C=5NC(C2)=C(C5CCC(=O)NCC(O)=O)CC(=O)O)/C(=C4CCC(=O)O)CC(=O)O)C(=C3CCC(=O)O)CC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C42H41N5O17

> <Major_Isotope_Mass>
887.2497448519999

> <ALogP>
1.5324

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01613

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Uroporphyrin III

> <Precursor_SMILES>
OC(=O)CCC1=C(CC(O)=O)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(CC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CCC(O)=O)=C4CC(O)=O)/C(CC(O)=O)=C3CCC(O)=O

> <Precursor_InChI>
InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

> <Precursor_InChIKey>
VZVFNUAIRVUCEW-UJJXFSCMSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
830.2282

$$$$
BTM01614
  CDK     09212211122D

 64 68  0  0  0  0  0  0  0  0999 V2000
    5.1169   -3.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6098   -3.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2294   -5.3498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -2.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8633   -1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2671   -1.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2671    0.4175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5671    1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6377   -0.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1306    0.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0031   -1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4960   -0.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1165    0.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5671    2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2671    3.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671    2.6675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771    3.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771    2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0771    3.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229    2.6675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229    1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0771    0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771    1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771    0.4175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771   -1.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671   -1.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808   -1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064   -0.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197    0.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7713   -1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2642   -1.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8847    0.1276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1366   -2.4582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337   -4.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7395   -5.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324   -5.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199   -6.6612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733    0.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477    2.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1184    2.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7389    3.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0290    6.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360    5.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6495    7.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864   -2.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2796   -2.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260   -4.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993   -1.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976    4.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7465    4.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6210    6.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1137    6.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9882    7.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3700    8.6136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4809    7.0990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4836    7.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018    8.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5945    8.8609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273    9.9316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2267   -3.1367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7338   -3.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1132   -4.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8613   -2.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3684   -2.2074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  5  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  8 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  3  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  6 26  2  0  0  0  0 
 25 27  2  0  0  0  0 
 27 28  1  0  0  0  0 
 23 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  2  0  0  0  0 
 35 37  1  0  0  0  0 
 21 38  1  0  0  0  0 
 38 39  2  0  0  0  0 
 19 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  2  0  0  0  0 
 42 44  1  0  0  0  0 
 38 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 46 47  2  0  0  0  0 
 46 48  1  0  0  0  0 
 17 49  1  0  0  0  0 
 49 50  2  0  0  0  0 
 15 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52 53  1  0  0  0  0 
 53 54  2  0  0  0  0 
 53 55  1  0  0  0  0 
 49 56  1  0  0  0  0 
 56 57  1  0  0  0  0 
 57 58  2  0  0  0  0 
 57 59  1  0  0  0  0 
 60 61  1  0  0  0  0 
 61 62  2  0  0  0  0 
 61 63  1  0  0  0  0 
 63 64  1  0  0  0  0 
 64 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C42H41N5O17/c48-34(43-17-42(63)64)5-1-18-22(9-38(55)56)32-16-33-25(12-41(61)62)21(4-8-37(53)54)29(47-33)15-31-24(11-40(59)60)20(3-7-36(51)52)28(46-31)14-30-23(10-39(57)58)19(2-6-35(49)50)27(45-30)13-26(18)44-32/h13-16,45,47H,1-12,17H2,(H,43,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/b26-13-,27-13-,28-14-,29-15-,30-14+,31-15?,32-16-,33-16-

> <InChIKey>
UDUQGRFSQWDQOQ-ZNNCOTJOSA-N

> <SMILES>
O=C(O)CC=1C=2N=C(C1CCC(=O)NCC(O)=O)/C=C/3\NC(=CC4=N/C(=C\C=5NC(C2)=C(C5CCC(=O)O)CC(=O)O)/C(=C4CCC(=O)O)CC(=O)O)C(=C3CCC(=O)O)CC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C42H41N5O17

> <Major_Isotope_Mass>
887.2497448519999

> <ALogP>
1.5324

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01614

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Uroporphyrin III

> <Precursor_SMILES>
OC(=O)CCC1=C(CC(O)=O)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(CC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CCC(O)=O)=C4CC(O)=O)/C(CC(O)=O)=C3CCC(O)=O

> <Precursor_InChI>
InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

> <Precursor_InChIKey>
VZVFNUAIRVUCEW-UJJXFSCMSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
830.2282

$$$$
BTM01615
  CDK     09212211122D

 64 68  0  0  0  0  0  0  0  0999 V2000
    5.1169   -3.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6098   -3.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -2.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8633   -1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2671   -1.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2671    0.4175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5671    1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6377   -0.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1306    0.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0031   -1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4960   -0.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1165    0.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3684   -2.2074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5671    2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2671    3.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671    2.6675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771    3.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771    2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0771    3.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229    2.6675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229    1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0771    0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771    1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771    0.4175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771   -1.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671   -1.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808   -1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064   -0.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197    0.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7713   -1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2642   -1.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8847    0.1276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1366   -2.4582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337   -4.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7395   -5.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324   -5.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199   -6.6612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733    0.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477    2.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1184    2.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7389    3.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0290    6.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360    5.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6495    7.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864   -2.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2796   -2.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260   -4.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993   -1.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976    4.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7465    4.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6210    6.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1137    6.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9882    7.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3700    8.6136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4809    7.0990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4836    7.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018    8.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5945    8.8609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273    9.9316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027   -9.1551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9759   -7.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4687   -8.0819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3562   -6.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2294   -5.3498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  4  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
  7 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  3  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  5 26  2  0  0  0  0 
 25 27  2  0  0  0  0 
 27 28  1  0  0  0  0 
 23 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  2  0  0  0  0 
 35 37  1  0  0  0  0 
 21 38  1  0  0  0  0 
 38 39  2  0  0  0  0 
 19 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  2  0  0  0  0 
 42 44  1  0  0  0  0 
 38 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 46 47  2  0  0  0  0 
 46 48  1  0  0  0  0 
 17 49  1  0  0  0  0 
 49 50  2  0  0  0  0 
 15 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52 53  1  0  0  0  0 
 53 54  2  0  0  0  0 
 53 55  1  0  0  0  0 
 49 56  1  0  0  0  0 
 56 57  1  0  0  0  0 
 57 58  2  0  0  0  0 
 57 59  1  0  0  0  0 
 60 61  1  0  0  0  0 
 61 62  2  0  0  0  0 
 61 63  1  0  0  0  0 
 63 64  1  0  0  0  0 
 64  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C42H41N5O17/c48-34(43-17-42(63)64)9-22-18(1-5-35(49)50)26-13-27-19(2-6-36(51)52)23(10-39(57)58)31(45-27)14-28-20(3-7-37(53)54)24(11-40(59)60)32(46-28)15-29-21(4-8-38(55)56)25(12-41(61)62)33(47-29)16-30(22)44-26/h13-16,45,47H,1-12,17H2,(H,43,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/b26-13-,27-13-,28-14-,29-15-,30-16-,31-14+,32-15?,33-16-

> <InChIKey>
MWUHSBXQGJCMLZ-ZGVSVXGTSA-N

> <SMILES>
O=C(CC=1C=2N=C(C1CCC(=O)O)/C=C/3\NC(=CC4=N/C(=C\C=5NC(C2)=C(C5CCC(=O)O)CC(=O)O)/C(=C4CCC(=O)O)CC(=O)O)C(=C3CCC(=O)O)CC(=O)O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C42H41N5O17

> <Major_Isotope_Mass>
887.2497448519999

> <ALogP>
1.5324

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01615

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Uroporphyrin III

> <Precursor_SMILES>
OC(=O)CCC1=C(CC(O)=O)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(CC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CCC(O)=O)=C4CC(O)=O)/C(CC(O)=O)=C3CCC(O)=O

> <Precursor_InChI>
InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

> <Precursor_InChIKey>
VZVFNUAIRVUCEW-UJJXFSCMSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
830.2282

$$$$
BTM01616
  CDK     09212211122D

 40 44  0  0  1  0  0  0  0  0999 V2000
    8.4781    4.6062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4758    5.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9410    7.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0082    5.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5429    3.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753    3.6760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6100    2.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1800    1.7900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1800    0.2900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8800   -0.4600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8800   -1.9600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1789   -2.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200   -2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -1.9600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0200   -2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3200   -1.9600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6189   -2.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3200   -0.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -0.4600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4200    0.2900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4200    1.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8800    2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200    1.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    1.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    3.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0730    4.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2167   -4.2012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2109   -2.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5266   -1.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8305   -2.6751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5134   -0.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8079    0.3299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2206    0.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9236   -0.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9181   -1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2154    1.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5119    2.5673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9138    2.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  0  0  0  0 
  7  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10  9  1  6  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 11 13  1  0  0  0  0 
 14 13  1  6  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 10 21  1  0  0  0  0 
 21 22  1  1  0  0  0 
 22 23  1  0  0  0  0 
  8 23  1  0  0  0  0 
 20 24  1  1  0  0  0 
  9 25  1  1  0  0  0 
 25 26  1  0  0  0  0 
  7 26  1  1  0  0  0 
  8 27  1  1  0  0  0 
  6 28  1  6  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 30 37  1  0  0  0  0 
 37 17  1  0  0  0  0 
 35 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 38 40  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C30H48O10/c1-14(4-7-21(32)33)17-5-6-18-22-19(9-11-30(17,18)3)29(2)10-8-16(12-15(29)13-20(22)31)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-20,22-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/t14-,15+,16-,17-,18+,19+,20+,22+,23?,24?,25?,26?,28?,29+,30-/m1/s1

> <InChIKey>
GDNGOAUIUTXUES-HNYOYLJZSA-N

> <SMILES>
O=C(O)CC[C@H]([C@@H]1[C@@]2([C@H]([C@@H]3[C@@H](O)C[C@@H]4C[C@H](OC5OC(C(C(C5O)O)O)C(O)=O)CC[C@@]4([C@H]3CC2)C)CC1)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C30H48O10

> <Major_Isotope_Mass>
568.3247477360001

> <ALogP>
-1.537999999999997

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01616

> <Reaction>
3-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0157

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Ursodeoxycholic acid

> <Precursor_SMILES>
[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)C[C@]2([H])C[C@H](O)CC[C@]12C

> <Precursor_InChI>
InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1

> <Precursor_InChIKey>
RUDATBOHQWOJDD-UZVSRGJWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
392.2926

$$$$
BTM01617
  CDK     09212211122D

 40 44  0  0  1  0  0  0  0  0999 V2000
    8.4781    4.6062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4758    5.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9410    7.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0082    5.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5429    3.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753    3.6760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6100    2.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1800    1.7900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1800    0.2900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8800   -0.4600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8800   -1.9600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1789   -2.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200   -2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -1.9600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0200   -2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3200   -1.9600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6189   -2.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3200   -0.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -0.4600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4200    0.2900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4200    1.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8800    2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200    1.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    1.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    3.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0730    4.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7685   -4.2153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4664   -4.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4590   -6.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528   -7.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1482   -7.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1387   -8.7241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8605   -6.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8664   -4.9736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1787   -4.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4414   -7.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4470   -8.7195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376   -6.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  0  0  0  0 
  7  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10  9  1  6  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 11 13  1  0  0  0  0 
 14 13  1  6  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 10 21  1  0  0  0  0 
 21 22  1  1  0  0  0 
 22 23  1  0  0  0  0 
  8 23  1  0  0  0  0 
 20 24  1  1  0  0  0 
  9 25  1  1  0  0  0 
 25 26  1  0  0  0  0 
  7 26  1  1  0  0  0 
  8 27  1  1  0  0  0 
  6 28  1  6  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 30 37  1  0  0  0  0 
 37 12  1  0  0  0  0 
 35 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 38 40  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C30H48O10/c1-14(4-7-21(32)33)17-5-6-18-22-19(9-11-30(17,18)3)29(2)10-8-16(31)12-15(29)13-20(22)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-20,22-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/t14-,15+,16-,17-,18+,19+,20+,22+,23?,24?,25?,26?,28?,29+,30-/m1/s1

> <InChIKey>
DWHJEDOSIFNCDJ-HNYOYLJZSA-N

> <SMILES>
O=C(O)CC[C@H]([C@@H]1[C@@]2([C@H]([C@@H]3[C@@H](OC4OC(C(C(C4O)O)O)C(O)=O)C[C@@H]5C[C@H](O)CC[C@@]5([C@H]3CC2)C)CC1)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C30H48O10

> <Major_Isotope_Mass>
568.324747736

> <ALogP>
-1.537999999999997

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01617

> <Reaction>
7-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0161

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Ursodeoxycholic acid

> <Precursor_SMILES>
[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)C[C@]2([H])C[C@H](O)CC[C@]12C

> <Precursor_InChI>
InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1

> <Precursor_InChIKey>
RUDATBOHQWOJDD-UZVSRGJWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
392.2926

$$$$
BTM01618
  CDK     09212211122D

 40 44  0  0  1  0  0  0  0  0999 V2000
    8.4781    4.6062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4758    5.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9410    7.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0082    5.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5429    3.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753    3.6760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6100    2.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1800    1.7900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1800    0.2900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8800   -0.4600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8800   -1.9600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1789   -2.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200   -2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -1.9600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0200   -2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3200   -1.9600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6189   -2.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3200   -0.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -0.4600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4200    0.2900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4200    1.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8800    2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200    1.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    1.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    3.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0730    4.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8779    9.9931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8757    8.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3674    9.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8423   10.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3637    8.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8331    8.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8966    6.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4270    6.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4086    7.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8949    5.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3636    5.8222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4245    4.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  0  0  0  0 
  7  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10  9  1  6  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 11 13  1  0  0  0  0 
 14 13  1  6  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 10 21  1  0  0  0  0 
 21 22  1  1  0  0  0 
 22 23  1  0  0  0  0 
  8 23  1  0  0  0  0 
 20 24  1  1  0  0  0 
  9 25  1  1  0  0  0 
 25 26  1  0  0  0  0 
  7 26  1  1  0  0  0 
  8 27  1  1  0  0  0 
  6 28  1  6  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 30 37  1  0  0  0  0 
 37  3  1  0  0  0  0 
 35 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 38 40  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C30H48O10/c1-14(4-7-21(33)39-28-25(36)23(34)24(35)26(40-28)27(37)38)17-5-6-18-22-19(9-11-30(17,18)3)29(2)10-8-16(31)12-15(29)13-20(22)32/h14-20,22-26,28,31-32,34-36H,4-13H2,1-3H3,(H,37,38)/t14-,15+,16-,17-,18+,19+,20+,22+,23?,24?,25?,26?,28?,29+,30-/m1/s1

> <InChIKey>
ZTJBLIAPAIPNJE-HNYOYLJZSA-N

> <SMILES>
O=C(OC1OC(C(C(C1O)O)O)C(O)=O)CC[C@H]([C@@H]2[C@@]3([C@H]([C@@H]4[C@@H](O)C[C@@H]5C[C@H](O)CC[C@@]5([C@H]4CC3)C)CC2)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C30H48O10

> <Major_Isotope_Mass>
568.324747736

> <ALogP>
-1.6954999999999967

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01618

> <Reaction>
Bile acid C24 acyl glucuronidation

> <Reaction_ID>
BTMR1275

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Ursodeoxycholic acid

> <Precursor_SMILES>
[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)C[C@]2([H])C[C@H](O)CC[C@]12C

> <Precursor_InChI>
InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1

> <Precursor_InChIKey>
RUDATBOHQWOJDD-UZVSRGJWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
392.2926

$$$$
BTM01619
  CDK     09212211122D

 32 35  0  0  1  0  0  0  0  0999 V2000
    8.4781    4.6062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4758    5.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9410    7.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0082    5.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5429    3.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753    3.6760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6100    2.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1800    1.7900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1800    0.2900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8800   -0.4600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8800   -1.9600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1789   -2.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200   -2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -1.9600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0200   -2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3200   -1.9600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6189   -2.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3200   -0.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -0.4600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4200    0.2900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4200    1.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8800    2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200    1.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    1.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    3.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0730    4.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2170   -2.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9181   -1.9604    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9541   -0.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8824   -0.8115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  0  0  0  0 
  7  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10  9  1  6  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 11 13  1  0  0  0  0 
 14 13  1  6  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 10 21  1  0  0  0  0 
 21 22  1  1  0  0  0 
 22 23  1  0  0  0  0 
  8 23  1  0  0  0  0 
 20 24  1  1  0  0  0 
  9 25  1  1  0  0  0 
 25 26  1  0  0  0  0 
  7 26  1  1  0  0  0 
  8 27  1  1  0  0  0 
  6 28  1  6  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  2  0  0  0  0 
 30 17  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H40O7S/c1-14(4-7-21(26)27)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(31-32(28,29)30)12-15(23)13-20(22)25/h14-20,22,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1

> <InChIKey>
WHMOBEGYTDWMIG-UZVSRGJWSA-N

> <SMILES>
O=C(O)CC[C@H]([C@@H]1[C@@]2([C@H]([C@@H]3[C@@H](O)C[C@@H]4C[C@H](OS(O)(=O)=O)CC[C@@]4([C@H]3CC2)C)CC1)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H40O7S

> <Major_Isotope_Mass>
472.24947462

> <ALogP>
0.05789999999999207

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01619

> <Reaction>
3-OH-Sulfation of sterol

> <Reaction_ID>
BTMR0503

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Ursodeoxycholic acid

> <Precursor_SMILES>
[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)C[C@]2([H])C[C@H](O)CC[C@]12C

> <Precursor_InChI>
InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1

> <Precursor_InChIKey>
RUDATBOHQWOJDD-UZVSRGJWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
392.2926

$$$$
BTM01620
  CDK     09212211122D

 32 35  0  0  1  0  0  0  0  0999 V2000
    8.4781    4.6062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4758    5.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9410    7.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0082    5.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5429    3.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753    3.6760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6100    2.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1800    1.7900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1800    0.2900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8800   -0.4600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8800   -1.9600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1789   -2.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200   -2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -1.9600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0200   -2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3200   -1.9600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6189   -2.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3200   -0.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -0.4600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4200    0.2900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4200    1.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8800    2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200    1.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    1.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    3.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0730    4.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4776   -4.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1787   -4.2102    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015   -3.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6654   -5.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  0  0  0  0 
  7  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10  9  1  6  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 11 13  1  0  0  0  0 
 14 13  1  6  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 10 21  1  0  0  0  0 
 21 22  1  1  0  0  0 
 22 23  1  0  0  0  0 
  8 23  1  0  0  0  0 
 20 24  1  1  0  0  0 
  9 25  1  1  0  0  0 
 25 26  1  0  0  0  0 
  7 26  1  1  0  0  0 
  8 27  1  1  0  0  0 
  6 28  1  6  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  2  0  0  0  0 
 30 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H40O7S/c1-14(4-7-21(26)27)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)31-32(28,29)30/h14-20,22,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1

> <InChIKey>
DPVCTIYTPXYDMQ-UZVSRGJWSA-N

> <SMILES>
O=C(O)CC[C@H]([C@@H]1[C@@]2([C@H]([C@@H]3[C@@H](OS(O)(=O)=O)C[C@@H]4C[C@H](O)CC[C@@]4([C@H]3CC2)C)CC1)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H40O7S

> <Major_Isotope_Mass>
472.24947462

> <ALogP>
0.05789999999999207

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01620

> <Reaction>
7-OH-Sulfation of sterol

> <Reaction_ID>
BTMR0504

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Ursodeoxycholic acid

> <Precursor_SMILES>
[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)C[C@]2([H])C[C@H](O)CC[C@]12C

> <Precursor_InChI>
InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1

> <Precursor_InChIKey>
RUDATBOHQWOJDD-UZVSRGJWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
392.2926

$$$$
BTM01621
  CDK     09212211122D

 32 35  0  0  1  0  0  0  0  0999 V2000
    8.4781    4.6062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4758    5.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0082    5.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5429    3.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753    3.6760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6100    2.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1800    1.7900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1800    0.2900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8800   -0.4600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8800   -1.9600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1789   -2.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200   -2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -1.9600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0200   -2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3200   -1.9600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6189   -2.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3200   -0.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -0.4600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4200    0.2900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4200    1.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8800    2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200    1.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    1.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    3.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0730    4.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3415    9.1943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8739    8.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8716   10.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4086    7.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9410    7.1482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5  4  1  0  0  0  0 
  6  5  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9  8  1  6  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 13 12  1  6  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 20  1  0  0  0  0 
 20 21  1  1  0  0  0 
 21 22  1  0  0  0  0 
  7 22  1  0  0  0  0 
 19 23  1  1  0  0  0 
  8 24  1  1  0  0  0 
 24 25  1  0  0  0  0 
  6 25  1  1  0  0  0 
  7 26  1  1  0  0  0 
  5 27  1  6  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1

> <InChIKey>
GHCZAUBVMUEKKP-XROMFQGDSA-N

> <SMILES>
O=C(CC[C@H]([C@@H]1[C@@]2([C@H]([C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@@]4([C@H]3CC2)C)CC1)C)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H43NO5

> <Major_Isotope_Mass>
449.314123476

> <ALogP>
-0.7299000000000022

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01621

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Ursodeoxycholic acid

> <Precursor_SMILES>
[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)C[C@]2([H])C[C@H](O)CC[C@]12C

> <Precursor_InChI>
InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1

> <Precursor_InChIKey>
RUDATBOHQWOJDD-UZVSRGJWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
392.2926

$$$$
BTM01622
  CDK     09212211122D

 15 14  0  0  0  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H16N2O4/c1-2-3-4-7(12)10-5-8(13)11-6-9(14)15/h2-6H2,1H3,(H,10,12)(H,11,13)(H,14,15)

> <InChIKey>
XWISJVYBNPTRGT-UHFFFAOYSA-N

> <SMILES>
O=C(CNC(=O)CCCC)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H16N2O4

> <Major_Isotope_Mass>
216.111006992

> <ALogP>
-2.402900000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01622

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
BTM01359

> <Precursor_SMILES>
O=C(CCCC)NCC(O)=O

> <Precursor_InChI>
InChI=1S/C7H13NO3/c1-2-3-4-6(9)8-5-7(10)11/h2-5H2,1H3,(H,8,9)(H,10,11)

> <Precursor_InChIKey>
NYZBWOSRZJKQAI-UHFFFAOYSA-N

> <Precursor_ALogP>
-1.5663000000000005

> <Precursor_Major_Isotope_Mass>
159.089543276

$$$$
BTM01623
  CDK     09212211122D

 27 28  0  0  0  0  0  0  0  0999 V2000
   -5.1899    1.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1951    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4967    4.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8986    4.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9038    5.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970    3.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006    4.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062    5.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098    6.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147    7.7810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3162    8.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923    5.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888    6.2891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980    4.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015    3.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8904    5.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9009    4.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2004    3.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4907    4.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7877    3.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4989    5.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8004    6.2712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1807    6.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1816    7.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2001    1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4990    1.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    1.0248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  9 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  7 15  1  0  0  0  0 
 16 13  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H18O11/c1-25-9-5-6(4-7(17)14(21)22)2-3-8(9)26-16-12(20)10(18)11(19)13(27-16)15(23)24/h2-3,5,10-13,16,18-20H,4H2,1H3,(H,21,22)(H,23,24)

> <InChIKey>
VATSQCYCBIJZAD-UHFFFAOYSA-N

> <SMILES>
O=C(O)C(=O)CC1=CC(OC)=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H18O11

> <Major_Isotope_Mass>
386.084911396

> <ALogP>
-0.6258000000000011

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01623

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Vanilpyruvic acid

> <Precursor_SMILES>
COC1=C(O)C=CC(CC(=O)C(O)=O)=C1

> <Precursor_InChI>
InChI=1S/C10H10O5/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,11H,4H2,1H3,(H,13,14)

> <Precursor_InChIKey>
YGQHQTMRZPHIBB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
210.0528

$$$$
BTM01624
  CDK     09212211122D

 27 28  0  0  0  0  0  0  0  0999 V2000
    3.8706    4.0430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5690    4.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    6.2885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    4.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291    4.7796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777    2.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    1.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0131    0.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3095   -0.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3046   -1.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116    0.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -0.4839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6173    1.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209    2.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8602    7.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1802    6.2930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4802    7.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4802    8.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7813    9.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1802    9.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1852   10.7930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8602    8.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5616    9.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7791    6.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0783    7.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7789    4.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  9 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  7 15  1  0  0  0  0 
 16  3  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H18O11/c1-25-9-5-6(2-3-7(9)17)4-8(18)15(24)27-16-12(21)10(19)11(20)13(26-16)14(22)23/h2-3,5,10-13,16-17,19-21H,4H2,1H3,(H,22,23)

> <InChIKey>
BJMFRVXIUYANJO-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C(=O)CC2=CC(OC)=C(O)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H18O11

> <Major_Isotope_Mass>
386.084911396

> <ALogP>
-0.6258000000000011

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01624

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Vanilpyruvic acid

> <Precursor_SMILES>
COC1=C(O)C=CC(CC(=O)C(O)=O)=C1

> <Precursor_InChI>
InChI=1S/C10H10O5/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,11H,4H2,1H3,(H,13,14)

> <Precursor_InChIKey>
YGQHQTMRZPHIBB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
210.0528

$$$$
BTM01625
  CDK     09212211122D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -5.1168    3.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1168    1.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4159    1.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8178    1.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8178   -0.4697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5188    1.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197    1.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    1.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6780    1.7810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9769    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783   -0.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774   -1.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788   -1.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2202   -0.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2755   -1.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764   -0.4697    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9406    0.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0122    0.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  9 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  7 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  2  0  0  0  0 
 17 13  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H10O8S/c1-17-9-5-6(4-7(11)10(12)13)2-3-8(9)18-19(14,15)16/h2-3,5H,4H2,1H3,(H,12,13)(H,14,15,16)

> <InChIKey>
DYMIWVZZOIJKLJ-UHFFFAOYSA-N

> <SMILES>
O=C(O)C(=O)CC1=CC(OC)=C(OS(O)(=O)=O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H10O8S

> <Major_Isotope_Mass>
290.00963828

> <ALogP>
0.7836000000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01625

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Vanilpyruvic acid

> <Precursor_SMILES>
COC1=C(O)C=CC(CC(=O)C(O)=O)=C1

> <Precursor_InChI>
InChI=1S/C10H10O5/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,11H,4H2,1H3,(H,13,14)

> <Precursor_InChIKey>
YGQHQTMRZPHIBB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
210.0528

$$$$
BTM01626
  CDK     09212211122D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -3.2127    5.9821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2127    4.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9137    3.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9137    2.2321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146    4.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6844    3.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839    4.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2830    3.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5821    4.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8810    3.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2825    2.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5815    1.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9830    1.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6839    2.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4089    4.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1098    3.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1098    2.2321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8108    4.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5118    3.7321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  8 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  6 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H13NO6/c1-19-10-5-7(2-3-8(10)14)4-9(15)12(18)13-6-11(16)17/h2-3,5,14H,4,6H2,1H3,(H,13,18)(H,16,17)

> <InChIKey>
TXJVSZGYLDHEBG-UHFFFAOYSA-N

> <SMILES>
O=C(C(=O)CC1=CC(OC)=C(O)C=C1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H13NO6

> <Major_Isotope_Mass>
267.074287136

> <ALogP>
0.33980000000000044

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01626

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Vanilpyruvic acid

> <Precursor_SMILES>
COC1=C(O)C=CC(CC(=O)C(O)=O)=C1

> <Precursor_InChI>
InChI=1S/C10H10O5/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,11H,4H2,1H3,(H,13,14)

> <Precursor_InChIKey>
YGQHQTMRZPHIBB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
210.0528

$$$$
BTM01627
  CDK     09212211122D

 28 31  0  0  1  0  0  0  0  0999 V2000
   -2.6000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4921    8.2782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1958    7.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8940    8.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2012    6.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9043    5.2682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1920    3.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981    1.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5075    3.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8116    3.0360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4941    5.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7885    6.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
  6 11  2  0  0  0  0 
  7 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  2 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22  1  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H22N2O7/c20-13-8-4-1-2-5-9(8)21-10-6-3-7-11(12(10)13)27-19-16(24)14(22)15(23)17(28-19)18(25)26/h1-2,4-5,11,14-17,19,22-24H,3,6-7H2,(H2,20,21)(H,25,26)/t11-,14?,15?,16?,17?,19?/m0/s1

> <InChIKey>
OLAWTPGWEIPNES-IPAJBWBYSA-N

> <SMILES>
O([C@@H]1C2=C(N)C=3C(=CC=CC3)N=C2CCC1)C4OC(C(O)=O)C(C(C4O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H22N2O7

> <Major_Isotope_Mass>
390.142701044

> <ALogP>
-1.2647999999999988

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01627

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Velnacrine

> <Precursor_SMILES>
NC1=C2C(O)CCCC2=NC2=CC=CC=C12

> <Precursor_InChI>
InChI=1S/C13H14N2O/c14-13-8-4-1-2-5-9(8)15-10-6-3-7-11(16)12(10)13/h1-2,4-5,11,16H,3,6-7H2,(H2,14,15)/t11-/m0/s1

> <Precursor_InChIKey>
HLVVITIHAZBPKB-NSHDSACASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
214.1106

$$$$
BTM01628
  CDK     09212211122D

 28 31  0  0  1  0  0  0  0  0999 V2000
   -1.3000    0.7483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    1.4983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5986    2.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2986    5.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5976    6.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5971    7.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976    8.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    7.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    6.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    5.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976    3.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1971    2.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1976    1.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8986    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2993    5.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987    6.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978    5.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969    6.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976    3.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1968    3.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5982    3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5982    7.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970    8.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989    8.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
  6 11  2  0  0  0  0 
  7 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  2 16  1  0  0  0  0 
  5 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H22N2O7/c22-11-7-3-6-10-12(11)13(8-4-1-2-5-9(8)20-10)21-18-16(25)14(23)15(24)17(28-18)19(26)27/h1-2,4-5,11,14-18,22-25H,3,6-7H2,(H,20,21)(H,26,27)/t11-,14?,15?,16?,17?,18?/m0/s1

> <InChIKey>
SLIDUNMIRLTQME-PGGCBECLSA-N

> <SMILES>
O[C@@H]1C2=C(NC3OC(C(O)C(O)C3O)C(O)=O)C=4C(=CC=CC4)N=C2CCC1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H22N2O7

> <Major_Isotope_Mass>
390.142701044

> <ALogP>
-1.117999999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01628

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Velnacrine

> <Precursor_SMILES>
NC1=C2C(O)CCCC2=NC2=CC=CC=C12

> <Precursor_InChI>
InChI=1S/C13H14N2O/c14-13-8-4-1-2-5-9(8)15-10-6-3-7-11(16)12(10)13/h1-2,4-5,11,16H,3,6-7H2,(H2,14,15)/t11-/m0/s1

> <Precursor_InChIKey>
HLVVITIHAZBPKB-NSHDSACASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
214.1106

$$$$
BTM01629
  CDK     09212211122D

 20 22  0  0  1  0  0  0  0  0999 V2000
   -2.6000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    3.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3762    4.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4121    2.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
  6 11  2  0  0  0  0 
  7 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  2 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  2  0  0  0  0 
 18  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H14N2O4S/c14-13-8-4-1-2-5-9(8)15-10-6-3-7-11(12(10)13)19-20(16,17)18/h1-2,4-5,11H,3,6-7H2,(H2,14,15)(H,16,17,18)/t11-/m0/s1

> <InChIKey>
SDASMPVUYYZFQE-NSHDSACASA-N

> <SMILES>
O([C@@H]1C2=C(N)C=3C(=CC=CC3)N=C2CCC1)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H14N2O4S

> <Major_Isotope_Mass>
294.067427928

> <ALogP>
0.3311000000000009

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01629

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Velnacrine

> <Precursor_SMILES>
NC1=C2C(O)CCCC2=NC2=CC=CC=C12

> <Precursor_InChI>
InChI=1S/C13H14N2O/c14-13-8-4-1-2-5-9(8)15-10-6-3-7-11(16)12(10)13/h1-2,4-5,11,16H,3,6-7H2,(H2,14,15)/t11-/m0/s1

> <Precursor_InChIKey>
HLVVITIHAZBPKB-NSHDSACASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
214.1106

$$$$
BTM01630
  CDK     09212211122D

 40 43  0  0  1  0  0  0  0  0999 V2000
    0.2743   -8.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0224   -7.4863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0156   -5.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6092   -5.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9060   -5.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6160   -7.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226   -8.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9081   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9081    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3381    1.2100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8034    2.6360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2710    2.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7362    4.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2038    4.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6691    6.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1367    6.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6668    7.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8010    3.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2181    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3381   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3081    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3081   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0668    2.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3688  -14.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3589  -12.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6529  -11.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0549  -12.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447  -10.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2698   -9.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5553  -10.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596   -9.7528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5436  -12.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8353  -12.7794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306  -12.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168  -14.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  4  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 15 22  1  1  0  0  0 
 14 23  1  6  0  0  0 
 23 24  1  0  0  0  0 
 12 24  1  6  0  0  0 
 13 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 11 27  1  0  0  0  0 
 13 28  1  6  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34  1  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  1  0  0  0  0 
 32 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C33H52O7/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-33(25,26)5)12-13-23-18-24(14-11-20(23)3)39-32-29(36)27(34)28(35)30(40-32)31(37)38/h12-13,19,21,24-30,32,34-36H,3,6-11,14-18H2,1-2,4-5H3,(H,37,38)/b22-12+,23-13-/t21-,24+,25-,26+,27?,28?,29?,30?,32?,33-/m1/s1

> <InChIKey>
HSMHKPFJPOTDCW-XZTONPNXSA-N

> <SMILES>
O([C@@H]1C/C(/C(=C)CC1)=C/C=C\2/[C@H]3[C@@]([C@@H]([C@@H](CCCC(C)C)C)CC3)(CCC2)C)C4OC(C(O)=O)C(C(C4O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C33H52O7

> <Major_Isotope_Mass>
560.371304004

> <ALogP>
0.12219999999999664

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01630

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Vitamin D3

> <Precursor_SMILES>
[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](C)CCCC(C)C

> <Precursor_InChI>
InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1

> <Precursor_InChIKey>
QYSXJUFSXHHAJI-YRZJJWOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
384.3392

$$$$
BTM01631
  CDK     09212211122D

 32 34  0  0  1  0  0  0  0  0999 V2000
    0.2743   -8.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0224   -7.4863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0156   -5.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6092   -5.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9060   -5.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6160   -7.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226   -8.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9081   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9081    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3381    1.2100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8034    2.6360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2710    2.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7362    4.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2038    4.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6691    6.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1367    6.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6668    7.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8010    3.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2181    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3381   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3081    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3081   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0668    2.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0315  -10.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2698   -9.7402    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7786  -11.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478   -9.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  4  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 15 22  1  1  0  0  0 
 14 23  1  6  0  0  0 
 23 24  1  0  0  0  0 
 12 24  1  6  0  0  0 
 13 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 11 27  1  0  0  0  0 
 13 28  1  6  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  2  0  0  0  0 
 30  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C27H44O4S/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(14-11-20(23)3)31-32(28,29)30/h12-13,19,21,24-26H,3,6-11,14-18H2,1-2,4-5H3,(H,28,29,30)/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1

> <InChIKey>
CAVKNZYPPDUUIT-YRZJJWOYSA-N

> <SMILES>
O([C@@H]1C/C(/C(=C)CC1)=C/C=C\2/[C@H]3[C@@]([C@@H]([C@@H](CCCC(C)C)C)CC3)(CCC2)C)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C27H44O4S

> <Major_Isotope_Mass>
464.296030888

> <ALogP>
1.7180999999999993

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01631

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Vitamin D3

> <Precursor_SMILES>
[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](C)CCCC(C)C

> <Precursor_InChI>
InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1

> <Precursor_InChIKey>
QYSXJUFSXHHAJI-YRZJJWOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
384.3392

$$$$
BTM01632
  CDK     09212211122D

 32 35  0  0  1  0  0  0  0  0999 V2000
   -3.6089   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3065   -3.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -5.0560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7254   -6.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -7.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073   -4.5946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6057   -3.0946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8180   -2.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213   -5.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2410   -0.6305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8733   -1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6560   -0.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7227   -2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3543   -3.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1913   -4.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4002   -5.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504   -7.2280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7885   -5.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0084   -5.9815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9317   -3.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2978   -2.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  6 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
  2 11  1  0  0  0  0 
 12  9  1  1  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  1  0  0  0 
 15 16  1  0  0  0  0 
 14 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 18  1  0  0  0  0 
 18 19  1  6  0  0  0 
 17 20  1  6  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 20  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H20N4O12/c21-1-3-9(31-15-7(24)5(22)6(23)10(32-15)14(27)28)8(25)13(30-3)20-2-17-4-11(20)18-16(29)19-12(4)26/h2-3,5-10,13,15,21-25H,1H2,(H,27,28)(H2,18,19,26,29)/t3-,5?,6?,7?,8-,9-,10?,13-,15?/m1/s1

> <InChIKey>
PMJXPAXNJYINDA-IACXHSGQSA-N

> <SMILES>
O=C1NC(=O)C=2N=CN(C2N1)[C@@H]3O[C@H](CO)[C@H]([C@H]3O)OC4OC(C(O)=O)C(C(C4O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H20N4O12

> <Major_Isotope_Mass>
460.10777207999996

> <ALogP>
-3.1221999999999985

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01632

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Xanthosine

> <Precursor_SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1NC(=O)NC2=O

> <Precursor_InChI>
InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1

> <Precursor_InChIKey>
UBORTCNDUKBEOP-UUOKFMHZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
284.0756

$$$$
BTM01633
  CDK     09212211122D

 32 35  0  0  1  0  0  0  0  0999 V2000
   -3.6089   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3065   -3.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -5.0560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7254   -6.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -7.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073   -4.5946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6057   -3.0946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8180   -2.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213   -5.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2476   -7.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -6.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6632   -7.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7250   -4.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3553   -4.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1892   -2.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3964   -1.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2434   -0.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7859   -2.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0040   -1.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9321   -4.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2996   -4.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  6 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
  2 11  1  0  0  0  0 
 12  9  1  1  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  1  0  0  0 
 15 16  1  0  0  0  0 
 14 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 18  1  0  0  0  0 
 18 19  1  6  0  0  0 
 17 20  1  6  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 19  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H20N4O12/c21-1-3-5(22)9(31-15-8(25)6(23)7(24)10(32-15)14(27)28)13(30-3)20-2-17-4-11(20)18-16(29)19-12(4)26/h2-3,5-10,13,15,21-25H,1H2,(H,27,28)(H2,18,19,26,29)/t3-,5-,6?,7?,8?,9-,10?,13-,15?/m1/s1

> <InChIKey>
UIDYDZWADLMGFP-CBKOQXAOSA-N

> <SMILES>
O=C1NC(=O)C=2N=CN(C2N1)[C@@H]3O[C@H](CO)[C@H]([C@H]3OC4OC(C(O)=O)C(C(C4O)O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H20N4O12

> <Major_Isotope_Mass>
460.10777207999996

> <ALogP>
-3.1221999999999985

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01633

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Xanthosine

> <Precursor_SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1NC(=O)NC2=O

> <Precursor_InChI>
InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1

> <Precursor_InChIKey>
UBORTCNDUKBEOP-UUOKFMHZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
284.0756

$$$$
BTM01634
  CDK     09212211122D

 32 35  0  0  1  0  0  0  0  0999 V2000
   -3.6089   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3065   -3.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -5.0560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7254   -6.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -7.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073   -4.5946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6057   -3.0946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8180   -2.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213   -5.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6196  -12.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1521  -11.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526   -9.9621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160  -10.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7840   -9.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -9.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2618  -10.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7300   -9.8266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7855  -11.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7826  -12.7012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3101  -11.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390  -13.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  6 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
  2 11  1  0  0  0  0 
 12  9  1  1  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  1  0  0  0 
 15 16  1  0  0  0  0 
 14 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 18  1  0  0  0  0 
 18 19  1  6  0  0  0 
 17 20  1  6  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 16  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H20N4O12/c21-5-3(1-30-15-9(25)6(22)7(23)10(32-15)14(27)28)31-13(8(5)24)20-2-17-4-11(20)18-16(29)19-12(4)26/h2-3,5-10,13,15,21-25H,1H2,(H,27,28)(H2,18,19,26,29)/t3-,5-,6?,7?,8-,9?,10?,13-,15?/m1/s1

> <InChIKey>
BVRJUMZQQJKIQR-JMQLGWLJSA-N

> <SMILES>
O=C1NC(=O)C=2N=CN(C2N1)[C@@H]3O[C@H](COC4OC(C(O)=O)C(C(C4O)O)O)[C@H]([C@H]3O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H20N4O12

> <Major_Isotope_Mass>
460.10777207999996

> <ALogP>
-3.1221999999999985

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01634

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Xanthosine

> <Precursor_SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1NC(=O)NC2=O

> <Precursor_InChI>
InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1

> <Precursor_InChIKey>
UBORTCNDUKBEOP-UUOKFMHZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
284.0756

$$$$
BTM01635
  CDK     09212211122D

 24 26  0  0  1  0  0  0  0  0999 V2000
   -3.6089   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3065   -3.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -5.0560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7254   -6.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -7.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073   -4.5946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6057   -3.0946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8180   -2.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213   -5.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723  -10.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -9.0238    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427   -8.3207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452  -10.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  6 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
  2 11  1  0  0  0  0 
 12  9  1  1  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  1  0  0  0 
 15 16  1  0  0  0  0 
 14 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 18  1  0  0  0  0 
 18 19  1  6  0  0  0 
 17 20  1  6  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  2  0  0  0  0 
 22 16  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H12N4O9S/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1

> <InChIKey>
RWROQXPPCBNMHD-UUOKFMHZSA-N

> <SMILES>
O=C1NC(=O)C=2N=CN(C2N1)[C@@H]3O[C@H](COS(O)(=O)=O)[C@H]([C@H]3O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H12N4O9S

> <Major_Isotope_Mass>
364.03249896399996

> <ALogP>
-1.5263

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01635

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Xanthosine

> <Precursor_SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1NC(=O)NC2=O

> <Precursor_InChI>
InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1

> <Precursor_InChIKey>
UBORTCNDUKBEOP-UUOKFMHZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
284.0756

$$$$
BTM01636
  CDK     09212211122D

 24 26  0  0  1  0  0  0  0  0999 V2000
   -3.6089   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3065   -3.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -5.0560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7254   -6.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -7.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073   -4.5946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6057   -3.0946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8180   -2.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213   -5.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8794   -7.8484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6654   -6.9674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2233   -6.5548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0086   -8.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  6 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
  2 11  1  0  0  0  0 
 12  9  1  1  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  1  0  0  0 
 15 16  1  0  0  0  0 
 14 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 18  1  0  0  0  0 
 18 19  1  6  0  0  0 
 17 20  1  6  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  2  0  0  0  0 
 22 20  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H12N4O9S/c15-1-3-6(23-24(19,20)21)5(16)9(22-3)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1

> <InChIKey>
QEFVHEFFGLGMPL-UUOKFMHZSA-N

> <SMILES>
O=C1NC(=O)C=2N=CN(C2N1)[C@@H]3O[C@H](CO)[C@H]([C@H]3O)OS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H12N4O9S

> <Major_Isotope_Mass>
364.03249896399996

> <ALogP>
-1.5263

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01636

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Xanthosine

> <Precursor_SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1NC(=O)NC2=O

> <Precursor_InChI>
InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1

> <Precursor_InChIKey>
UBORTCNDUKBEOP-UUOKFMHZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
284.0756

$$$$
BTM01637
  CDK     09212211122D

 24 26  0  0  1  0  0  0  0  0999 V2000
   -3.6089   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3065   -3.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -5.0560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7254   -6.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -7.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073   -4.5946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6057   -3.0946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8180   -2.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213   -5.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4014   -1.9357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1892   -2.8192    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522   -4.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2697   -3.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  6 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
  2 11  1  0  0  0  0 
 12  9  1  1  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  1  0  0  0 
 15 16  1  0  0  0  0 
 14 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 18  1  0  0  0  0 
 18 19  1  6  0  0  0 
 17 20  1  6  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  2  0  0  0  0 
 22 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H12N4O9S/c15-1-3-5(16)6(23-24(19,20)21)9(22-3)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1

> <InChIKey>
HMBNONAHTLSSKZ-UUOKFMHZSA-N

> <SMILES>
O=C1NC(=O)C=2N=CN(C2N1)[C@@H]3O[C@H](CO)[C@H]([C@H]3OS(O)(=O)=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H12N4O9S

> <Major_Isotope_Mass>
364.032498964

> <ALogP>
-1.5263

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01637

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Xanthosine

> <Precursor_SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1NC(=O)NC2=O

> <Precursor_InChI>
InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1

> <Precursor_InChIKey>
UBORTCNDUKBEOP-UUOKFMHZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
284.0756

$$$$
BTM01638
  CDK     09212211122D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.0000    3.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    1.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000    0.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000   -1.3800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000    0.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967   -1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922   -2.8940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8981   -0.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -1.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6043   -2.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9000   -0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9000    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    1.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9055   -3.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2207   -2.8779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5255   -3.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5349   -5.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8406   -5.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2397   -5.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2542   -7.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9149   -5.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6211   -5.8852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8196   -2.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1235   -3.6028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8099   -1.3613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  3 15  1  0  0  0  0 
 16 12  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H15NO10/c18-7-4-6(14(22)23)17-9-5(7)2-1-3-8(9)26-16-12(21)10(19)11(20)13(27-16)15(24)25/h1-4,10-13,16,19-21H,(H,17,18)(H,22,23)(H,24,25)

> <InChIKey>
NHNJKUURAWXBTH-UHFFFAOYSA-N

> <SMILES>
O=C1C2=C(NC(=C1)C(=O)O)C(OC3OC(C(O)C(O)C3O)C(O)=O)=CC=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H15NO10

> <Major_Isotope_Mass>
381.06959568

> <ALogP>
0.0630999999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01638

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Xanthurenic acid

> <Precursor_SMILES>
OC(=O)C1=CC(=O)C2=C(N1)C(O)=CC=C2

> <Precursor_InChI>
InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)

> <Precursor_InChIKey>
FBZONXHGGPHHIY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
205.0375

$$$$
BTM01639
  CDK     09212211122D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.0000    3.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    1.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000    0.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000   -1.3800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000    0.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967   -1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922   -2.8940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8981   -0.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -1.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6043   -2.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9000   -0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9000    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    1.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1948   -1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1954   -2.9201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4900   -3.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7852   -2.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0773   -3.7047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8032   -1.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1095   -0.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4900   -0.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5007    0.8346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4800   -5.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7740   -5.9380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760   -5.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  3 15  1  0  0  0  0 
 10 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H15NO10/c18-7-3-1-2-5-8(19)4-6(17-9(5)7)15(25)27-16-12(22)10(20)11(21)13(26-16)14(23)24/h1-4,10-13,16,18,20-22H,(H,17,19)(H,23,24)

> <InChIKey>
JQOSJVSFNRTYGJ-UHFFFAOYSA-N

> <SMILES>
O=C1C2=C(NC(=C1)C(=O)OC3OC(C(O)C(O)C3O)C(O)=O)C(O)=CC=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H15NO10

> <Major_Isotope_Mass>
381.06959568

> <ALogP>
0.0630999999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01639

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Xanthurenic acid

> <Precursor_SMILES>
OC(=O)C1=CC(=O)C2=C(N1)C(O)=CC=C2

> <Precursor_InChI>
InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)

> <Precursor_InChIKey>
FBZONXHGGPHHIY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
205.0375

$$$$
BTM01640
  CDK     09212211122D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.0000    3.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    1.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000    0.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000   -1.3800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000    0.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967   -1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922   -2.8940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -1.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6043   -2.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9000   -0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9000    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    1.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7929   -1.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4961   -0.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5007    0.8441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1948   -1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8981   -0.6479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  3 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H10N2O5/c15-8-3-1-2-6-9(16)4-7(14-11(6)8)12(19)13-5-10(17)18/h1-4,15H,5H2,(H,13,19)(H,14,16)(H,17,18)

> <InChIKey>
NLRMLEVKOPBYFC-UHFFFAOYSA-N

> <SMILES>
O=C1C2=C(NC(=C1)C(=O)NCC(O)=O)C(O)=CC=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H10N2O5

> <Major_Isotope_Mass>
262.05897142

> <ALogP>
1.0287

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01640

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Xanthurenic acid

> <Precursor_SMILES>
OC(=O)C1=CC(=O)C2=C(N1)C(O)=CC=C2

> <Precursor_InChI>
InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)

> <Precursor_InChIKey>
FBZONXHGGPHHIY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
205.0375

$$$$
BTM01641
  CDK     09212211122D

 23 23  0  0  1  0  0  0  0  0999 V2000
   -3.9081   -0.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0084   -1.2210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    3.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741    3.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    5.5334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838    5.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    7.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4848    8.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838    8.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8887   10.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    7.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    8.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4827    5.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7819    6.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4825    4.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 12 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H19NO10/c13-4(10(18)19)2-1-3-5(14)22-12-8(17)6(15)7(16)9(23-12)11(20)21/h4,6-9,12,15-17H,1-3,13H2,(H,18,19)(H,20,21)/t4-,6?,7?,8?,9?,12?/m0/s1

> <InChIKey>
IDUQFJMMEMVYER-ZRUIGULRSA-N

> <SMILES>
O=C(O)[C@@H](N)CCCC(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H19NO10

> <Major_Isotope_Mass>
337.100895808

> <ALogP>
-3.73

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01641

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
alpha-Aminoadipic acid

> <Precursor_SMILES>
NC(CCCC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1

> <Precursor_InChIKey>
OYIFNHCXNCRBQI-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
161.0688

$$$$
BTM01642
  CDK     09212211122D

 15 14  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  9  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H14N2O5/c9-5(8(14)15)2-1-3-6(11)10-4-7(12)13/h5H,1-4,9H2,(H,10,11)(H,12,13)(H,14,15)/t5-/m0/s1

> <InChIKey>
UCORZUZJZCJLPN-YFKPBYRVSA-N

> <SMILES>
O=C(O)[C@@H](N)CCCC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H14N2O5

> <Major_Isotope_Mass>
218.090271548

> <ALogP>
-2.7644000000000006

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01642

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
alpha-Aminoadipic acid

> <Precursor_SMILES>
NC(CCCC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1

> <Precursor_InChIKey>
OYIFNHCXNCRBQI-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
161.0688

$$$$
BTM01643
  CDK     09212211122D

 15 14  0  0  1  0  0  0  0  0999 V2000
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H14N2O5/c9-5(2-1-3-6(11)12)8(15)10-4-7(13)14/h5H,1-4,9H2,(H,10,15)(H,11,12)(H,13,14)/t5-/m0/s1

> <InChIKey>
XDXNGDCGLYIAPI-YFKPBYRVSA-N

> <SMILES>
O=C([C@@H](N)CCCC(=O)O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H14N2O5

> <Major_Isotope_Mass>
218.09027154799998

> <ALogP>
-2.7644000000000006

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01643

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
alpha-Aminoadipic acid

> <Precursor_SMILES>
NC(CCCC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1

> <Precursor_InChIKey>
OYIFNHCXNCRBQI-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
161.0688

$$$$
BTM01644
  CDK     09212211122D

 35 39  0  0  0  0  0  0  0  0999 V2000
    0.6707    5.9497    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4471    4.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9492    3.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1727    2.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6351    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2860    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6351   -0.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1727   -0.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3963    2.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199    3.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2519   -0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528   -2.2723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457   -2.3396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6562   -0.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148   -1.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5704    3.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0544    3.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9896    4.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4408    5.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9568    5.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0216    4.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3637   -1.5979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9575   -2.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7064   -3.5987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8023   -1.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952   -1.6851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2192   -0.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4684    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3136    1.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8969    1.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1526    2.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0515    0.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4590    0.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  4 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  2 12  1  0  0  0  0 
  9 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
  8 15  2  0  0  0  0 
 13 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 18 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 17  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C23H21ClN4O7/c24-12-6-7-14-13(8-12)17(11-4-2-1-3-5-11)25-9-15-26-27-16(28(14)15)10-34-23-20(31)18(29)19(30)21(35-23)22(32)33/h1-8,18-21,23,29-31H,9-10H2,(H,32,33)

> <InChIKey>
RVFFPZASOVCVMN-UHFFFAOYSA-N

> <SMILES>
ClC1=CC=2C(=NCC=3N(C2C=C1)C(=NN3)COC4OC(C(O)=O)C(C(C4O)O)O)C5=CC=CC=C5

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C23H21ClN4O7

> <Major_Isotope_Mass>
500.109876692

> <ALogP>
1.5711999999999997

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01644

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
alpha-Hydroxyalprazolam

> <Precursor_SMILES>
OCC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12

> <Precursor_InChI>
InChI=1S/C17H13ClN4O/c18-12-6-7-14-13(8-12)17(11-4-2-1-3-5-11)19-9-15-20-21-16(10-23)22(14)15/h1-8,23H,9-10H2

> <Precursor_InChIKey>
ZURUZYHEEMDQBU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
324.0777

$$$$
BTM01645
  CDK     09212211122D

 27 30  0  0  0  0  0  0  0  0999 V2000
    3.5452   -0.6800    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3724    0.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5960    1.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4233    2.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8654    4.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0204    5.3464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4754    5.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4956    4.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2721    2.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270    2.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1966    0.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761   -0.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6137    2.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6663    3.2733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9754    4.6047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8594    0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2637    0.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3486    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8965    5.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3798    5.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3151    4.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7673    3.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2840    3.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9138   -1.8089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5095   -1.2818    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2343   -2.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0095   -1.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  4 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  2 12  1  0  0  0  0 
  9 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
  8 15  2  0  0  0  0 
 13 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 18 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  2  0  0  0  0 
 25 17  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H13ClN4O4S/c18-12-6-7-14-13(8-12)17(11-4-2-1-3-5-11)19-9-15-20-21-16(22(14)15)10-26-27(23,24)25/h1-8H,9-10H2,(H,23,24,25)

> <InChIKey>
GMIBYPXEVKUZAF-UHFFFAOYSA-N

> <SMILES>
ClC1=CC=2C(=NCC=3N(C2C=C1)C(=NN3)COS(O)(=O)=O)C4=CC=CC=C4

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H13ClN4O4S

> <Major_Isotope_Mass>
404.034603576

> <ALogP>
3.1671

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01645

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
alpha-Hydroxyalprazolam

> <Precursor_SMILES>
OCC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12

> <Precursor_InChI>
InChI=1S/C17H13ClN4O/c18-12-6-7-14-13(8-12)17(11-4-2-1-3-5-11)19-9-15-20-21-16(10-23)22(14)15/h1-8,23H,9-10H2

> <Precursor_InChIKey>
ZURUZYHEEMDQBU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
324.0777

$$$$
BTM01646
  CDK     09212211122D

 21 21  0  0  1  0  0  0  0  0999 V2000
   -0.9746    2.3465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798    3.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167    4.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814    4.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866    6.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5778    3.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8795    4.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1759    3.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5727    2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183    3.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288    2.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9283    1.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2187    2.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5157    1.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2268    3.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5284    4.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087    4.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096    6.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    0.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2270   -0.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289   -0.6633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  6  4  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  6  9  1  1  0  0  0 
 10  3  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H18O9/c1-3-4(2)5(13)11(19)21-12-8(16)6(14)7(15)9(20-12)10(17)18/h4,6-9,12,14-16H,3H2,1-2H3,(H,17,18)/t4-,6?,7?,8?,9?,12?/m0/s1

> <InChIKey>
GNVALGZTPKJAJO-ZRUIGULRSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C(=O)[C@H](CC)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H18O9

> <Major_Isotope_Mass>
306.095082156

> <ALogP>
-2.2477000000000014

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01646

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
alpha-Keto-beta-methylvaleric acid

> <Precursor_SMILES>
CCC(C)C(=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m0/s1

> <Precursor_InChIKey>
JVQYSWDUAOAHFM-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
130.0629

$$$$
BTM01647
  CDK     09212211122D

 13 12  0  0  1  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  5  3  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  5  8  1  6  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H13NO4/c1-3-5(2)7(12)8(13)9-4-6(10)11/h5H,3-4H2,1-2H3,(H,9,13)(H,10,11)/t5-/m0/s1

> <InChIKey>
FMBNNPZJJJFYHS-YFKPBYRVSA-N

> <SMILES>
O=C(C(=O)[C@H](CC)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H13NO4

> <Major_Isotope_Mass>
187.084457896

> <ALogP>
-1.2820999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01647

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
alpha-Keto-beta-methylvaleric acid

> <Precursor_SMILES>
CCC(C)C(=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m0/s1

> <Precursor_InChIKey>
JVQYSWDUAOAHFM-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
130.0629

$$$$
BTM01648
  CDK     09212211122D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.9081   -0.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -1.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    3.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741    3.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    5.5334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838    5.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    7.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4848    8.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838    8.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8887   10.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    7.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    8.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4827    5.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7819    6.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4825    4.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 12 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H16O11/c13-4(10(18)19)2-1-3-5(14)22-12-8(17)6(15)7(16)9(23-12)11(20)21/h6-9,12,15-17H,1-3H2,(H,18,19)(H,20,21)

> <InChIKey>
VQHYQRMDHCQZPF-UHFFFAOYSA-N

> <SMILES>
O=C(O)C(=O)CCCC(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H16O11

> <Major_Isotope_Mass>
336.069261332

> <ALogP>
-2.764

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01648

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
alpha-Ketoadipic acid

> <Precursor_SMILES>
OC(=O)CCCC(=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)

> <Precursor_InChIKey>
FGSBNBBHOZHUBO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
160.0371

$$$$
BTM01649
  CDK     09212211122D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.5741    3.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    5.5334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    3.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255    4.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -0.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838    5.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    7.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4848    8.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838    8.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8887   10.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    7.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    8.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4827    5.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7819    6.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4825    4.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 12  3  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H16O11/c13-4(2-1-3-5(14)15)11(21)23-12-8(18)6(16)7(17)9(22-12)10(19)20/h6-9,12,16-18H,1-3H2,(H,14,15)(H,19,20)

> <InChIKey>
LBTLJYVCLIYBTO-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C(=O)CCCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H16O11

> <Major_Isotope_Mass>
336.069261332

> <ALogP>
-2.764

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01649

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
alpha-Ketoadipic acid

> <Precursor_SMILES>
OC(=O)CCCC(=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)

> <Precursor_InChIKey>
FGSBNBBHOZHUBO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
160.0371

$$$$
BTM01650
  CDK     09212211122D

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  9  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H11NO6/c10-5(8(14)15)2-1-3-6(11)9-4-7(12)13/h1-4H2,(H,9,11)(H,12,13)(H,14,15)

> <InChIKey>
LFZPTBRTXQHXGK-UHFFFAOYSA-N

> <SMILES>
O=C(O)C(=O)CCCC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H11NO6

> <Major_Isotope_Mass>
217.05863707199998

> <ALogP>
-1.7984000000000009

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01650

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
alpha-Ketoadipic acid

> <Precursor_SMILES>
OC(=O)CCCC(=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)

> <Precursor_InChIKey>
FGSBNBBHOZHUBO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
160.0371

$$$$
BTM01651
  CDK     09212211122D

 15 14  0  0  0  0  0  0  0  0999 V2000
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H11NO6/c10-5(2-1-3-6(11)12)8(15)9-4-7(13)14/h1-4H2,(H,9,15)(H,11,12)(H,13,14)

> <InChIKey>
UXBUCRMVILDIPS-UHFFFAOYSA-N

> <SMILES>
O=C(C(=O)CCCC(=O)O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H11NO6

> <Major_Isotope_Mass>
217.05863707199998

> <ALogP>
-1.7984000000000009

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01651

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
alpha-Ketoadipic acid

> <Precursor_SMILES>
OC(=O)CCCC(=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)

> <Precursor_InChIKey>
FGSBNBBHOZHUBO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
160.0371

$$$$
BTM01652
  CDK     09212211122D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.5887    3.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938    1.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974    1.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9006   -0.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1919    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4935    1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7900    1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987   -0.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    1.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147    3.2753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3142    4.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6046    3.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9016    4.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128    1.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9143    1.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2946    1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955   -0.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3140    5.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129    6.2763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148    6.2759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
 10  3  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H18O9/c1-4(2)3-5(13)11(19)21-12-8(16)6(14)7(15)9(20-12)10(17)18/h4,6-9,12,14-16H,3H2,1-2H3,(H,17,18)

> <InChIKey>
GNPPCYPWWYKLGH-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C(=O)CC(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H18O9

> <Major_Isotope_Mass>
306.095082156

> <ALogP>
-1.698100000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01652

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
alpha-Ketoisocaproic acid

> <Precursor_SMILES>
CC(C)CC(=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)

> <Precursor_InChIKey>
BKAJNAXTPSGJCU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
130.0629

$$$$
BTM01653
  CDK     09212211122D

 13 12  0  0  0  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H13NO4/c1-5(2)3-6(10)8(13)9-4-7(11)12/h5H,3-4H2,1-2H3,(H,9,13)(H,11,12)

> <InChIKey>
AACGZYVCGJZNDM-UHFFFAOYSA-N

> <SMILES>
O=C(C(=O)CC(C)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H13NO4

> <Major_Isotope_Mass>
187.084457896

> <ALogP>
-0.7324999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01653

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
alpha-Ketoisocaproic acid

> <Precursor_SMILES>
CC(C)CC(=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)

> <Precursor_InChIKey>
BKAJNAXTPSGJCU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
130.0629

$$$$
BTM01654
  CDK     09212211122D

 24 25  0  0  1  0  0  0  0  0999 V2000
    4.7833    0.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7878    2.2880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2762    3.6980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0868    3.0380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0889    4.5380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3727    2.2908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6705    3.0430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3818    0.7950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0828    0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6832    0.0489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3101    2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482    3.1815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0229    4.7359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5443    4.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233    6.3947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5866    3.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1071    4.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8705    2.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3532    1.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3104    0.3718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485    1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6739   -0.1328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038    2.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5831    2.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  1  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  1  9  1  0  0  0  0 
  8 10  1  1  0  0  0 
  2 11  1  6  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 12  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O12/c13-3-1-23-12(21,9(18)4(3)14)2-22-11-7(17)5(15)6(16)8(24-11)10(19)20/h3-9,11,13-18,21H,1-2H2,(H,19,20)/t3-,4+,5?,6?,7?,8?,9-,11?,12+/m0/s1

> <InChIKey>
WZZHRQHWOJYREN-MFSPXROKSA-N

> <SMILES>
O1[C@@](O)([C@@H](O)[C@H](O)[C@H](C1)O)COC2OC(C(O)=O)C(C(C2O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O12

> <Major_Isotope_Mass>
356.09547607999997

> <ALogP>
-4.2082999999999995

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01654

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
alpha-L-Sorbopyranose

> <Precursor_SMILES>
OC[C@@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m0/s1

> <Precursor_InChIKey>
LKDRXBCSQODPBY-BGPJRJDNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM01655
  CDK     09212211122D

 24 25  0  0  1  0  0  0  0  0999 V2000
   -4.8748   -0.5401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1648    0.2099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6418    0.4718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1648    1.7099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4628    2.4617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8748    2.4499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8773    3.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5748    1.7099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5748    0.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2781    2.4638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6807   -1.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1584   -1.4561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6301   -2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315   -2.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9679   -2.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323   -0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9669    0.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9768    1.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3139    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3154    3.9623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6318    1.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9336    2.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230    0.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197   -0.5613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  1  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  1  9  1  0  0  0  0 
  8 10  1  1  0  0  0 
  2 11  1  6  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 10  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O12/c13-2-12(21)9(18)4(14)3(1-22-12)23-11-7(17)5(15)6(16)8(24-11)10(19)20/h3-9,11,13-18,21H,1-2H2,(H,19,20)/t3-,4+,5?,6?,7?,8?,9-,11?,12+/m0/s1

> <InChIKey>
ULZPUYXROODSNE-MFSPXROKSA-N

> <SMILES>
O1[C@@](O)([C@@H](O)[C@H](O)[C@H](C1)OC2OC(C(O)=O)C(C(C2O)O)O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O12

> <Major_Isotope_Mass>
356.09547607999997

> <ALogP>
-4.2082999999999995

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01655

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
alpha-L-Sorbopyranose

> <Precursor_SMILES>
OC[C@@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m0/s1

> <Precursor_InChIKey>
LKDRXBCSQODPBY-BGPJRJDNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM01656
  CDK     09212211122D

 24 25  0  0  1  0  0  0  0  0999 V2000
   -0.6261   -1.8081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9174   -1.0604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3949   -0.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9201    0.4396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2195    1.1890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6315    1.1819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6366    2.6819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6699    0.4442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6725   -1.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9653    1.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4308   -2.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8779    3.4359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5787    2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5785    1.1861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2798    3.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798    2.6863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598    3.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598    4.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6388    5.6771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798    5.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9848    7.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2798    4.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5809    5.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  1  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  1  9  1  0  0  0  0 
  8 10  1  1  0  0  0 
  2 11  1  6  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O12/c13-2-12(21)9(18)7(3(14)1-22-12)23-11-6(17)4(15)5(16)8(24-11)10(19)20/h3-9,11,13-18,21H,1-2H2,(H,19,20)/t3-,4?,5?,6?,7+,8?,9-,11?,12+/m0/s1

> <InChIKey>
YRLGOLFKWYOHQU-HGXFUMCKSA-N

> <SMILES>
O1[C@@](O)([C@@H](O)[C@H](OC2OC(C(O)=O)C(C(C2O)O)O)[C@H](C1)O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O12

> <Major_Isotope_Mass>
356.09547607999997

> <ALogP>
-4.2082999999999995

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01656

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
alpha-L-Sorbopyranose

> <Precursor_SMILES>
OC[C@@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m0/s1

> <Precursor_InChIKey>
LKDRXBCSQODPBY-BGPJRJDNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM01657
  CDK     09212211122D

 24 25  0  0  1  0  0  0  0  0999 V2000
   -3.7176    2.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4267    3.1575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4670    4.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241    2.4138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1724    3.1683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1210    0.9266    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1829    0.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4082    0.1646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7108    0.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3963   -1.3354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3941    4.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8706    4.0392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0827   -2.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7838   -1.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846   -2.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840    0.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4845    0.9046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4740    2.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644    3.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7653    4.6678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    2.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3841    3.1503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0744    0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3714    0.1453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  1  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  1  9  1  0  0  0  0 
  8 10  1  1  0  0  0 
  2 11  1  6  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O12/c13-2-12(21)9(4(15)3(14)1-22-12)24-11-7(18)5(16)6(17)8(23-11)10(19)20/h3-9,11,13-18,21H,1-2H2,(H,19,20)/t3-,4+,5?,6?,7?,8?,9-,11?,12+/m0/s1

> <InChIKey>
XPJLYULZQJCPOL-MFSPXROKSA-N

> <SMILES>
O1[C@@](O)([C@@H](OC2OC(C(O)=O)C(C(C2O)O)O)[C@H](O)[C@H](C1)O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O12

> <Major_Isotope_Mass>
356.09547607999997

> <ALogP>
-4.2082999999999995

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01657

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
alpha-L-Sorbopyranose

> <Precursor_SMILES>
OC[C@@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m0/s1

> <Precursor_InChIKey>
LKDRXBCSQODPBY-BGPJRJDNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM01658
  CDK     09212211122D

 16 16  0  0  1  0  0  0  0  0999 V2000
    2.3305    1.0345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405    1.7845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4365    2.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405    3.2845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2575    4.0363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3305    4.0245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3280    5.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6305    3.2845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6305    1.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5246    0.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9531    0.1185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467   -1.5475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690   -1.2900    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4720   -2.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077   -1.5535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  1  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  1  9  1  0  0  0  0 
  8 10  1  1  0  0  0 
  2 11  1  6  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O9S/c7-3-1-14-6(10,5(9)4(3)8)2-15-16(11,12)13/h3-5,7-10H,1-2H2,(H,11,12,13)/t3-,4+,5-,6+/m0/s1

> <InChIKey>
QZHPICOFOAYINV-BGPJRJDNSA-N

> <SMILES>
O1[C@@](O)([C@@H](O)[C@H](O)[C@H](C1)O)COS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O9S

> <Major_Isotope_Mass>
260.02020296399996

> <ALogP>
-2.612400000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01658

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
alpha-L-Sorbopyranose

> <Precursor_SMILES>
OC[C@@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m0/s1

> <Precursor_InChIKey>
LKDRXBCSQODPBY-BGPJRJDNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM01659
  CDK     09212211122D

 16 16  0  0  1  0  0  0  0  0999 V2000
   -2.2612   -1.8740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5512   -1.1240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0281   -0.8620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5512    0.3760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8492    1.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612    1.1160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2637    2.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9612    0.3760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9612   -1.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3355    1.1300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0671   -2.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5448   -2.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9336    1.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369    0.3839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6762   -0.7681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046   -0.7622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  1  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  1  9  1  0  0  0  0 
  8 10  1  1  0  0  0 
  2 11  1  6  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O9S/c7-2-6(10)5(9)4(8)3(1-14-6)15-16(11,12)13/h3-5,7-10H,1-2H2,(H,11,12,13)/t3-,4+,5-,6+/m0/s1

> <InChIKey>
YHUVAAFVFQXOHS-BGPJRJDNSA-N

> <SMILES>
O1[C@@](O)([C@@H](O)[C@H](O)[C@H](C1)OS(O)(=O)=O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O9S

> <Major_Isotope_Mass>
260.02020296399996

> <ALogP>
-2.612400000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01659

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
alpha-L-Sorbopyranose

> <Precursor_SMILES>
OC[C@@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m0/s1

> <Precursor_InChIKey>
LKDRXBCSQODPBY-BGPJRJDNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM01660
  CDK     09212211122D

 16 16  0  0  1  0  0  0  0  0999 V2000
    0.1615   -4.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1285   -3.3762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6054   -3.1142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1285   -1.8762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4265   -1.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1615   -1.1362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1590    0.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4615   -1.8762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4615   -3.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583   -1.1222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6443   -4.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1221   -5.0422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4543    2.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568    1.1160    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9722   -0.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9336    1.3789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  1  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  1  9  1  0  0  0  0 
  8 10  1  1  0  0  0 
  2 11  1  6  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O9S/c7-2-6(10)5(9)4(3(8)1-14-6)15-16(11,12)13/h3-5,7-10H,1-2H2,(H,11,12,13)/t3-,4+,5-,6+/m0/s1

> <InChIKey>
ZZXRJYQBRYXTKK-BGPJRJDNSA-N

> <SMILES>
O1[C@@](O)([C@@H](O)[C@H](OS(O)(=O)=O)[C@H](C1)O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O9S

> <Major_Isotope_Mass>
260.020202964

> <ALogP>
-2.612400000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01660

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
alpha-L-Sorbopyranose

> <Precursor_SMILES>
OC[C@@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m0/s1

> <Precursor_InChIKey>
LKDRXBCSQODPBY-BGPJRJDNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM01661
  CDK     09212211122D

 16 16  0  0  1  0  0  0  0  0999 V2000
   -0.3500    1.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400    0.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4169    0.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400   -0.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2380   -1.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500   -1.2900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3475   -2.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6500    0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467   -1.3040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4559    2.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9336    2.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339   -3.5536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2359   -2.8018    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591   -2.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7209   -4.2106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  1  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  1  9  1  0  0  0  0 
  8 10  1  1  0  0  0 
  2 11  1  6  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  5  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O9S/c7-2-6(10)5(15-16(11,12)13)4(9)3(8)1-14-6/h3-5,7-10H,1-2H2,(H,11,12,13)/t3-,4+,5-,6+/m0/s1

> <InChIKey>
NQJINHYHOHHBKZ-BGPJRJDNSA-N

> <SMILES>
O1[C@@](O)([C@@H](OS(O)(=O)=O)[C@H](O)[C@H](C1)O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O9S

> <Major_Isotope_Mass>
260.02020296399996

> <ALogP>
-2.612400000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01661

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
alpha-L-Sorbopyranose

> <Precursor_SMILES>
OC[C@@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m0/s1

> <Precursor_InChIKey>
LKDRXBCSQODPBY-BGPJRJDNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM01662
  CDK     09212211122D

 35 37  0  0  1  0  0  0  0  0999 V2000
   -9.1233    6.7866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9066    5.4861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.4065    5.5086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1368    6.8188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.6426    6.8374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.4113    5.5493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3822    8.1689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.8820    8.1947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6144    9.4459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.3366   10.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0966    9.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3690    8.0958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8692    8.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0965    9.3550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1766    4.1871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9409    2.8964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6536    4.1713    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9144    2.8661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8926    5.4707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6226    6.7697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8578    8.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3579    8.0429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3927    5.4574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7190   -1.0659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4527    0.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9526    0.2611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6866    1.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4205    2.8411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6542    4.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1644    4.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3976    5.4226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4207    2.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9209    2.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1967    1.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4663    0.2034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  6  0  0  0 
  4  3  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 13 14  1  0  0  0  0 
  2 15  1  0  0  0  0 
 15 16  1  1  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  6  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  1 20  1  0  0  0  0 
 20 21  1  6  0  0  0 
 21 22  1  0  0  0  0 
 19 23  1  6  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 23  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H30O17/c19-1-3-12(7(23)9(25)16(30)31-3)33-17-11(27)8(24)13(4(2-20)32-17)34-18-10(26)5(21)6(22)14(35-18)15(28)29/h3-14,16-27,30H,1-2H2,(H,28,29)/t3-,4-,5?,6?,7-,8-,9-,10?,11-,12-,13+,14?,16+,17+,18?/m1/s1

> <InChIKey>
DGQCHXKZLMHWNO-BDLWUZSDSA-N

> <SMILES>
O1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]([C@H]1CO)OC3OC(C(O)=O)C(C(C3O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H30O17

> <Major_Isotope_Mass>
518.1482994999999

> <ALogP>
-5.9049999999999985

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01662

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
alpha-Lactose

> <Precursor_SMILES>
[H][C@@]1(O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+/m1/s1

> <Precursor_InChIKey>
GUBGYTABKSRVRQ-XLOQQCSPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
342.1162

$$$$
BTM01663
  CDK     09212211122D

 35 37  0  0  1  0  0  0  0  0999 V2000
   -5.1621    5.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4774    6.3353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7785    5.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7826    4.0888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0907    3.3430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3873    4.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0926    1.8198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.3920    1.0706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8022    1.0748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7970   -0.4251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4927    1.8430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4922    3.3438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1930    4.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8941    3.3434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4682    7.8253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7622    8.5840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1436    8.5771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1293   10.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8483    7.8091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8575    6.3191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5632    5.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594    6.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5426    8.5475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077    1.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    1.0258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226    3.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0305    4.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348    5.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3324    6.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    7.7768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    5.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9518    6.2338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6202    3.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9097    3.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  1  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  1  1  0  0  0 
 13 14  1  0  0  0  0 
  2 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  1  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  1 20  1  0  0  0  0 
 20 21  1  1  0  0  0 
 21 22  1  0  0  0  0 
 19 23  1  1  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 22  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H30O17/c19-1-3-13(9(24)10(25)16(30)32-3)34-18-12(27)6(21)5(20)4(33-18)2-31-17-11(26)7(22)8(23)14(35-17)15(28)29/h3-14,16-27,30H,1-2H2,(H,28,29)/t3-,4-,5+,6+,7?,8?,9-,10-,11?,12-,13-,14?,16+,17?,18+/m1/s1

> <InChIKey>
CNCVBPYHPLIIKJ-RMCFVWGNSA-N

> <SMILES>
O1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]([C@H]1COC3OC(C(O)=O)C(C(C3O)O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H30O17

> <Major_Isotope_Mass>
518.1482994999999

> <ALogP>
-5.9049999999999985

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01663

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
alpha-Lactose

> <Precursor_SMILES>
[H][C@@]1(O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+/m1/s1

> <Precursor_InChIKey>
GUBGYTABKSRVRQ-XLOQQCSPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
342.1162

$$$$
BTM01664
  CDK     09212211122D

 35 37  0  0  1  0  0  0  0  0999 V2000
   -3.9092    1.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -0.4629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6111   -1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0100   -1.2300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0150   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.4700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6086   -1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.0200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.0200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6089    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2030   -1.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2132   -2.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5165   -0.4287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8226   -1.1664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4990    1.0771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2040    1.8141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1946    3.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4888    4.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7913    1.8386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6644    4.1485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3753    3.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0666    4.1145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3950    1.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1053    1.1141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1144   -0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4143   -1.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4346   -2.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7225   -0.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0336   -1.0810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6949    1.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9820    1.9237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  1  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  1  1  0  0  0 
 13 14  1  0  0  0  0 
  2 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  1  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  1 20  1  0  0  0  0 
 20 21  1  1  0  0  0 
 21 22  1  0  0  0  0 
 19 23  1  1  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 18  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H30O17/c19-1-3-5(21)13(34-17-10(26)6(22)7(23)14(35-17)15(28)29)11(27)18(32-3)33-12-4(2-20)31-16(30)9(25)8(12)24/h3-14,16-27,30H,1-2H2,(H,28,29)/t3-,4-,5+,6?,7?,8-,9-,10?,11-,12-,13+,14?,16+,17?,18+/m1/s1

> <InChIKey>
DUBGIRNBMHRDEG-MPOXHOCHSA-N

> <SMILES>
O1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](OC3OC(C(O)=O)C(C(C3O)O)O)[C@H]([C@H]1CO)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H30O17

> <Major_Isotope_Mass>
518.1482994999999

> <ALogP>
-5.9049999999999985

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01664

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
alpha-Lactose

> <Precursor_SMILES>
[H][C@@]1(O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+/m1/s1

> <Precursor_InChIKey>
GUBGYTABKSRVRQ-XLOQQCSPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
342.1162

$$$$
BTM01665
  CDK     09212211122D

 35 37  0  0  1  0  0  0  0  0999 V2000
   -5.2173   -4.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2184   -2.6422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5154   -1.8887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8165   -2.6351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1165   -1.8751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1115   -0.3751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4365   -2.6351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.7350   -1.8844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4365   -4.1251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.7329   -4.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1165   -4.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8165   -4.1251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5175   -4.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5178   -6.3753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9234   -1.9052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9133   -0.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6100   -2.6764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3039   -1.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6275   -4.1822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9224   -4.9192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9319   -6.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6376   -7.1774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3351   -4.9437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086    0.2823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -0.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863   -1.9541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0107    0.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2969   -0.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6092    0.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5940    1.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8848    2.5899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663    2.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    4.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0259    1.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3345    2.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  1  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  1  1  0  0  0 
 13 14  1  0  0  0  0 
  2 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  1  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  1 20  1  0  0  0  0 
 20 21  1  1  0  0  0 
 21 22  1  0  0  0  0 
 19 23  1  1  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 16  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H30O17/c19-1-3-5(21)7(23)14(35-17-11(27)6(22)8(24)13(34-17)15(28)29)18(32-3)33-12-4(2-20)31-16(30)10(26)9(12)25/h3-14,16-27,30H,1-2H2,(H,28,29)/t3-,4-,5+,6?,7+,8?,9-,10-,11?,12-,13?,14-,16+,17?,18+/m1/s1

> <InChIKey>
ANWNWZUFOSZDLP-COTQIXOMSA-N

> <SMILES>
O1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](OC3OC(C(O)=O)C(C(C3O)O)O)[C@@H](O)[C@H]([C@H]1CO)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H30O17

> <Major_Isotope_Mass>
518.1482994999999

> <ALogP>
-5.9049999999999985

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01665

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
alpha-Lactose

> <Precursor_SMILES>
[H][C@@]1(O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+/m1/s1

> <Precursor_InChIKey>
GUBGYTABKSRVRQ-XLOQQCSPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
342.1162

$$$$
BTM01666
  CDK     09212211122D

 35 37  0  0  1  0  0  0  0  0999 V2000
   -7.4829    0.4496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1634    1.2006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8664    0.4471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8705   -1.0529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1787   -1.7988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4752   -1.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1805   -3.3219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4800   -4.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8901   -4.0669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8849   -5.5669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806   -3.2988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5801   -1.7979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2810   -1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9820   -1.7984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1645    2.6906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8665    3.4423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4851    3.4496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4911    4.9496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7845    2.6886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7834    1.1986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0818    0.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3815    1.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0861    3.4342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9109    3.4792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145    2.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128    3.4702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196    1.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3226    0.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3171   -1.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099   -1.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158   -3.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9256   -1.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2296   -1.7632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9125    0.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070    1.2418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  6  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  1  1  0  0  0 
 13 14  1  0  0  0  0 
  2 15  1  0  0  0  0 
 15 16  1  1  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  6  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  1 20  1  0  0  0  0 
 20 21  1  6  0  0  0 
 21 22  1  0  0  0  0 
 19 23  1  6  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H30O17/c19-1-3-5(20)6(21)12(27)18(33-3)34-13-4(32-16(30)10(25)9(13)24)2-31-17-11(26)7(22)8(23)14(35-17)15(28)29/h3-14,16-27,30H,1-2H2,(H,28,29)/t3-,4-,5+,6+,7?,8?,9-,10-,11?,12-,13-,14?,16+,17?,18+/m1/s1

> <InChIKey>
QBKMAZNMHQKZJE-RMCFVWGNSA-N

> <SMILES>
O1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2COC3OC(C(O)=O)C(C(C3O)O)O)[C@H](O)[C@@H](O)[C@H]([C@H]1CO)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H30O17

> <Major_Isotope_Mass>
518.1482995

> <ALogP>
-5.9049999999999985

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01666

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
alpha-Lactose

> <Precursor_SMILES>
[H][C@@]1(O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+/m1/s1

> <Precursor_InChIKey>
GUBGYTABKSRVRQ-XLOQQCSPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
342.1162

$$$$
BTM01667
  CDK     09212211122D

 35 37  0  0  1  0  0  0  0  0999 V2000
    4.2289    6.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9105    6.8596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6124    6.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6144    4.6078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3093    3.8567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9903    4.6057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136    2.3335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9828    1.5791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6070    1.5938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6183    0.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9134    2.3672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9078    3.8681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2039    4.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5059    3.8782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    8.3495    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6166    9.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2352    9.1068    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2434   10.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5336    8.3440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5305    6.8540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8278    6.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1285    6.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8363    9.0877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8931    6.8438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5942    6.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2950    6.8434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5944    4.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2949    3.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2844    2.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5748    1.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5757    0.0796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8930    2.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1945    1.5970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8848    3.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1818    4.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  1  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  1  1  0  0  0 
 13 14  1  0  0  0  0 
  2 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  1  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  1 20  1  0  0  0  0 
 20 21  1  1  0  0  0 
 21 22  1  0  0  0  0 
 19 23  1  1  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29  8  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H30O17/c19-1-3-5(21)6(22)9(25)17(32-3)33-12-4(2-20)31-16(30)14(11(12)27)35-18-10(26)7(23)8(24)13(34-18)15(28)29/h3-14,16-27,30H,1-2H2,(H,28,29)/t3-,4-,5+,6+,7?,8?,9-,10?,11+,12-,13?,14-,16+,17+,18?/m1/s1

> <InChIKey>
XPLFWJITUUJXQM-ANBNSXPTSA-N

> <SMILES>
O1[C@@H](O[C@H]2[C@H](O)[C@@H](OC3OC(C(O)=O)C(C(C3O)O)O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]([C@H]1CO)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H30O17

> <Major_Isotope_Mass>
518.1482994999999

> <ALogP>
-5.9049999999999985

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01667

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
alpha-Lactose

> <Precursor_SMILES>
[H][C@@]1(O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+/m1/s1

> <Precursor_InChIKey>
GUBGYTABKSRVRQ-XLOQQCSPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
342.1162

$$$$
BTM01668
  CDK     09212211122D

 35 37  0  0  1  0  0  0  0  0999 V2000
   -1.3133    5.5333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3019    4.0151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0002    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962    4.0257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9161    4.0434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2197    3.3014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9060    5.5333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1973    6.2966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5810    6.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2861    5.5156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0179    6.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0278    7.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5918    3.2694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5918    1.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9105    4.0317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2115    3.2853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9032    5.5376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6133    6.2833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6139    7.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9133    8.5328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2006    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1260    1.0654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8217    1.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8111    3.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5280    1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2229    1.7881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9081    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9183   -0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250   -1.2207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2589   -2.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5383   -0.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8445   -1.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  1  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  1  1  0  0  0 
 13 14  1  0  0  0  0 
  2 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  1  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  1 20  1  0  0  0  0 
 20 21  1  1  0  0  0 
 21 22  1  0  0  0  0 
 19 23  1  1  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29  6  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H30O17/c19-1-3-5(21)6(22)9(25)17(32-3)33-12-4(2-20)31-16(30)11(27)13(12)34-18-10(26)7(23)8(24)14(35-18)15(28)29/h3-14,16-27,30H,1-2H2,(H,28,29)/t3-,4-,5+,6+,7?,8?,9-,10?,11-,12-,13-,14?,16+,17+,18?/m1/s1

> <InChIKey>
GSZGVXUFVQQPFK-CIRKKXGZSA-N

> <SMILES>
O1[C@@H](O[C@H]2[C@H](OC3OC(C(O)=O)C(C(C3O)O)O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]([C@H]1CO)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H30O17

> <Major_Isotope_Mass>
518.1482994999999

> <ALogP>
-5.9049999999999985

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01668

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
alpha-Lactose

> <Precursor_SMILES>
[H][C@@]1(O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+/m1/s1

> <Precursor_InChIKey>
GUBGYTABKSRVRQ-XLOQQCSPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
342.1162

$$$$
BTM01669
  CDK     09212211122D

 27 28  0  0  1  0  0  0  0  0999 V2000
   -1.3048    3.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059    4.7114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6029    5.4650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9040    4.7185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2040    5.4785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1990    6.9785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5240    4.7185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8226    5.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5240    3.2285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8204    2.4740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2040    2.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9040    3.2285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6050    2.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6053    0.9783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0109    5.4485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0008    6.9484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025    4.6772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6086    5.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2850    3.1714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0099    2.4344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0194    0.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749    0.1762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5774    2.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5596   -2.0819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654   -1.3237    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2102   -1.0539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  1  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  1  1  0  0  0 
 13 14  1  0  0  0  0 
  2 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  1  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  1 20  1  0  0  0  0 
 20 21  1  1  0  0  0 
 21 22  1  0  0  0  0 
 19 23  1  1  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  2  0  0  0  0 
 25 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H22O14S/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H,20,21,22)/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+/m1/s1

> <InChIKey>
NEVLAHFUHIDOLO-XLOQQCSPSA-N

> <SMILES>
O1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]([C@H]1COS(O)(=O)=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H22O14S

> <Major_Isotope_Mass>
422.073026384

> <ALogP>
-4.3091

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01669

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
alpha-Lactose

> <Precursor_SMILES>
[H][C@@]1(O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+/m1/s1

> <Precursor_InChIKey>
GUBGYTABKSRVRQ-XLOQQCSPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
342.1162

$$$$
BTM01670
  CDK     09212211122D

 27 28  0  0  1  0  0  0  0  0999 V2000
   -3.9092    1.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -0.4629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6111   -1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0100   -1.2300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0150   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.4700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6086   -1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.0200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.0200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6089    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2030   -1.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2132   -2.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5165   -0.4287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8226   -1.1664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4990    1.0771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2040    1.8141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1946    3.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4888    4.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7913    1.8386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3093    5.5200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3095    4.0200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7967    2.6104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1677    4.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  1  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  1  1  0  0  0 
 13 14  1  0  0  0  0 
  2 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  1  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  1 20  1  0  0  0  0 
 20 21  1  1  0  0  0 
 21 22  1  0  0  0  0 
 19 23  1  1  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  2  0  0  0  0 
 25 14  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H22O14S/c13-1-3-5(14)6(15)9(18)12(25-3)26-10-4(2-23-27(20,21)22)24-11(19)8(17)7(10)16/h3-19H,1-2H2,(H,20,21,22)/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+/m1/s1

> <InChIKey>
YFZXRXKBZYERAF-XLOQQCSPSA-N

> <SMILES>
O1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2COS(O)(=O)=O)[C@H](O)[C@@H](O)[C@H]([C@H]1CO)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H22O14S

> <Major_Isotope_Mass>
422.073026384

> <ALogP>
-4.3091

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01670

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
alpha-Lactose

> <Precursor_SMILES>
[H][C@@]1(O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+/m1/s1

> <Precursor_InChIKey>
GUBGYTABKSRVRQ-XLOQQCSPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
342.1162

$$$$
BTM01671
  CDK     09212211122D

 18 18  0  0  0  0  0  0  0  0999 V2000
   -0.0188   -0.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255    1.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -2.7300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2909    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8920    4.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2909    4.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2959    6.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277    4.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8898    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    2.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896    0.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  7  3  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
  7 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H15NO8/c10-2-1-3(11)17-9-6(14)4(12)5(13)7(18-9)8(15)16/h4-7,9,12-14H,1-2,10H2,(H,15,16)

> <InChIKey>
REVKKEZNZBPLCO-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCN

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H15NO8

> <Major_Isotope_Mass>
265.07976644

> <ALogP>
-2.7455000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01671

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
beta-Alanine

> <Precursor_SMILES>
NCCC(O)=O

> <Precursor_InChI>
InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)

> <Precursor_InChIKey>
UCMIRNVEIXFBKS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
89.04767

$$$$
BTM01672
  CDK     09212211122D

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H10N2O3/c6-2-1-4(8)7-3-5(9)10/h1-3,6H2,(H,7,8)(H,9,10)

> <InChIKey>
QDHYJVJAGQLHBA-UHFFFAOYSA-N

> <SMILES>
O=C(CCN)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H10N2O3

> <Major_Isotope_Mass>
146.06914218

> <ALogP>
-1.7798999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01672

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
beta-Alanine

> <Precursor_SMILES>
NCCC(O)=O

> <Precursor_InChI>
InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)

> <Precursor_InChIKey>
UCMIRNVEIXFBKS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
89.04767

$$$$
BTM01673
  CDK     09212211122D

 20 20  0  0  0  0  0  0  0  0999 V2000
    5.5108    2.3364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5160    0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8176    0.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2196    0.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179    0.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215    0.0730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782    1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498    1.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2888    5.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9899    4.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093    5.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901    3.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094    2.3367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199    0.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705    0.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714   -1.4265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2887    0.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5902    0.0910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2805    2.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775    3.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  5  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  6  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H18O9/c1-11(2,3-4(12)13)20-10-7(16)5(14)6(15)8(19-10)9(17)18/h5-8,10,14-16H,3H2,1-2H3,(H,12,13)(H,17,18)

> <InChIKey>
QUHSYWPWRIIFKH-UHFFFAOYSA-N

> <SMILES>
O=C(O)CC(OC1OC(C(O)=O)C(C(C1O)O)O)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H18O9

> <Major_Isotope_Mass>
294.095082156

> <ALogP>
-1.7159000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01673

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
beta-Hydroxyisovaleric acid

> <Precursor_SMILES>
CC(C)(O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)

> <Precursor_InChIKey>
AXFYFNCPONWUHW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
118.0629

$$$$
BTM01674
  CDK     09212211122D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -1.3490    1.7159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3542    3.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0577    3.9704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6558    3.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9522    3.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9124    2.0546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2539    3.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9841    2.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2439    3.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2544    1.7067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5539    0.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8443    1.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1413    0.9474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8524    3.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1540    3.9524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5343    3.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352    5.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5536   -0.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526   -1.2943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2545   -1.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  5  8  1  0  0  0  0 
  9  3  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H18O9/c1-11(2,18)3-4(12)19-10-7(15)5(13)6(14)8(20-10)9(16)17/h5-8,10,13-15,18H,3H2,1-2H3,(H,16,17)

> <InChIKey>
QNEYBRBWICQRGW-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CC(O)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H18O9

> <Major_Isotope_Mass>
294.095082156

> <ALogP>
-1.8734

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01674

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
beta-Hydroxyisovaleric acid

> <Precursor_SMILES>
CC(C)(O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)

> <Precursor_InChIKey>
AXFYFNCPONWUHW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
118.0629

$$$$
BTM01675
  CDK     09212211122D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H13NO4/c1-7(2,12)3-5(9)8-4-6(10)11/h12H,3-4H2,1-2H3,(H,8,9)(H,10,11)

> <InChIKey>
RCUYVIGXZSLNBG-UHFFFAOYSA-N

> <SMILES>
O=C(CC(O)(C)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H13NO4

> <Major_Isotope_Mass>
175.08445789599998

> <ALogP>
-0.9078000000000006

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01675

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
beta-Hydroxyisovaleric acid

> <Precursor_SMILES>
CC(C)(O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)

> <Precursor_InChIKey>
AXFYFNCPONWUHW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
118.0629

$$$$
BTM01676
  CDK     09212211122D

 15 14  0  0  0  0  0  0  0  0999 V2000
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  5  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H14N2O4/c1-6(2)3-7(12)10-4-8(13)11-5-9(14)15/h3H,4-5H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)

> <InChIKey>
GCPXAZIZCBQCMD-UHFFFAOYSA-N

> <SMILES>
O=C(NCC(=O)NCC(O)=O)C=C(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H14N2O4

> <Major_Isotope_Mass>
214.095356928

> <ALogP>
-0.4634999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01676

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
beta-Methylcrotonylglycine

> <Precursor_SMILES>
CC(C)=CC(=O)NCC(O)=O

> <Precursor_InChI>
InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)

> <Precursor_InChIKey>
PFWQSHXPNKRLIV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
157.0738

$$$$
BTM01677
  CDK     09212211122D

 41 44  0  0  1  0  0  0  0  0999 V2000
    0.9712    7.1918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902    5.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2992    4.9255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2986    4.9584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5889    5.7251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9184    4.9921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2051    5.7632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5162    5.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5541    3.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8444    2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1373    3.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4387    2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7354    3.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7307    5.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4294    5.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4255    7.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1242    8.0378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7228    8.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0240    7.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0280    5.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3209    8.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1400    5.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8091    5.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9376    3.5022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2457    2.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    2.7253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3178    3.4686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0264    2.7054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    1.2254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3167    9.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0024   10.3138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9925   11.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2782   12.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2648   14.0676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5910   11.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8828   12.5924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6024   10.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9066    9.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6887   12.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6791   14.0562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3945   11.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 14 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 11 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
  8 23  1  0  0  0  0 
  6 24  1  0  0  0  0 
 24 25  1  6  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  4 27  1  0  0  0  0 
 27 28  1  6  0  0  0 
 26 29  1  1  0  0  0 
 30 21  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
 30 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 32 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H28O15/c27-12-7-11(8-14(9-12)39-26-20(33)16(29)18(31)22(41-26)24(36)37)2-1-10-3-5-13(6-4-10)38-25-19(32)15(28)17(30)21(40-25)23(34)35/h1-9,15-22,25-33H,(H,34,35)(H,36,37)/b2-1-/t15-,16?,17-,18?,19+,20?,21-,22?,25+,26?/m0/s1

> <InChIKey>
GMVGTFWNRVSSEH-IQQQWZNUSA-N

> <SMILES>
O=C(O)[C@H]1O[C@@H](OC2=CC=C(/C=C\C3=CC(O)=CC(=C3)OC4OC(C(O)C(O)C4O)C(O)=O)C=C2)[C@H](O)[C@H]([C@@H]1O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H28O15

> <Major_Isotope_Mass>
580.142820196

> <ALogP>
-0.33559999999999934

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01677

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
cis-Resveratrol 4'-O-glucuronide

> <Precursor_SMILES>
[H][C@@]1(OC2=CC=C(\C=C/C3=CC(O)=CC(O)=C3)C=C2)O[C@@]([H])([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <Precursor_InChI>
InChI=1S/C20H20O9/c21-12-7-11(8-13(22)9-12)2-1-10-3-5-14(6-4-10)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1-/t15-,16-,17+,18-,20+/m0/s1

> <Precursor_InChIKey>
CDEBVTGYVFHDMA-BMPGWQKJSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
404.1107

$$$$
BTM01678
  CDK     09212211122D

 22 22  0  0  1  0  0  0  0  0999 V2000
    8.7649    1.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4633    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    1.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1720   -0.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    1.9637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8600    3.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    1.2092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5739   -0.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671    1.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9707    1.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396    6.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407    5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415    6.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414    3.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309    1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222   -0.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395    1.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410    1.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    4.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 10  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H18O11/c12-1-3(13)5(15)4(14)2-21-11-8(18)6(16)7(17)9(22-11)10(19)20/h1,3-9,11,13-18H,2H2,(H,19,20)/t3-,4+,5-,6?,7?,8?,9?,11?/m1/s1

> <InChIKey>
ZQOWALGDATTZLI-CZIJMCDJSA-N

> <SMILES>
O=C[C@@H](O)[C@@H](O)[C@@H](O)COC1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H18O11

> <Major_Isotope_Mass>
326.084911396

> <ALogP>
-3.9245999999999985

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01678

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
dl-Ribose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m1/s1

> <Precursor_InChIKey>
PYMYPHUHKUWMLA-MROZADKFSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0528

$$$$
BTM01679
  CDK     09212211122D

 22 22  0  0  1  0  0  0  0  0999 V2000
   -3.8925   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -0.4755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2997   -1.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    1.0245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9081    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.7789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3152    3.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084    1.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -0.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    4.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    1.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    3.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    5.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    6.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    6.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    7.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    5.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    6.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H18O11/c12-1-3(14)5(15)4(2-13)21-11-8(18)6(16)7(17)9(22-11)10(19)20/h1,3-9,11,13-18H,2H2,(H,19,20)/t3-,4+,5-,6?,7?,8?,9?,11?/m1/s1

> <InChIKey>
QMOUIIQCABQVBO-CZIJMCDJSA-N

> <SMILES>
O=C[C@@H](O)[C@@H](O)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H18O11

> <Major_Isotope_Mass>
326.084911396

> <ALogP>
-3.9245999999999985

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01679

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
dl-Ribose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m1/s1

> <Precursor_InChIKey>
PYMYPHUHKUWMLA-MROZADKFSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0528

$$$$
BTM01680
  CDK     09212211122D

 22 22  0  0  1  0  0  0  0  0999 V2000
   -1.2997   -2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -1.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -0.4666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2880    0.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3152    1.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.4755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9081    0.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    2.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    0.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    4.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    4.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    6.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    4.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  6  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H18O11/c12-1-3(14)8(4(15)2-13)21-11-7(18)5(16)6(17)9(22-11)10(19)20/h1,3-9,11,13-18H,2H2,(H,19,20)/t3-,4+,5?,6?,7?,8-,9?,11?/m1/s1

> <InChIKey>
SMVMLWBJOZPYKH-IMMPVZCESA-N

> <SMILES>
O=C[C@@H](O)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H18O11

> <Major_Isotope_Mass>
326.084911396

> <ALogP>
-3.9245999999999985

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01680

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
dl-Ribose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m1/s1

> <Precursor_InChIKey>
PYMYPHUHKUWMLA-MROZADKFSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0528

$$$$
BTM01681
  CDK     09212211122D

 22 22  0  0  1  0  0  0  0  0999 V2000
   -0.0032   -0.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084    1.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.7789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3152    3.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    1.0245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9081    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -0.4755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2997   -1.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    4.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    1.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    3.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    5.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    6.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    6.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    7.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    5.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    6.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  4  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H18O11/c12-1-3(14)5(15)4(2-13)21-11-8(18)6(16)7(17)9(22-11)10(19)20/h2-9,11-12,14-18H,1H2,(H,19,20)/t3-,4+,5-,6?,7?,8?,9?,11?/m0/s1

> <InChIKey>
CXXAVRBGWUSLRR-CATVEFIISA-N

> <SMILES>
O=C[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@@H](O)[C@@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H18O11

> <Major_Isotope_Mass>
326.084911396

> <ALogP>
-3.9245999999999985

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01681

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
dl-Ribose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m1/s1

> <Precursor_InChIKey>
PYMYPHUHKUWMLA-MROZADKFSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0528

$$$$
BTM01682
  CDK     09212211122D

 14 13  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H10O8S/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H,10,11,12)/t3-,4+,5-/m1/s1

> <InChIKey>
NLCVUFRIZZGXLX-MROZADKFSA-N

> <SMILES>
O=C[C@@H](O)[C@@H](O)[C@@H](O)COS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H10O8S

> <Major_Isotope_Mass>
230.00963828

> <ALogP>
-2.3287

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01682

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
dl-Ribose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m1/s1

> <Precursor_InChIKey>
PYMYPHUHKUWMLA-MROZADKFSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0528

$$$$
BTM01683
  CDK     09212211122D

 14 13  0  0  1  0  0  0  0  0999 V2000
    9.0933   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4952   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H10O8S/c6-1-3(8)5(9)4(2-7)13-14(10,11)12/h1,3-5,7-9H,2H2,(H,10,11,12)/t3-,4+,5-/m1/s1

> <InChIKey>
OFQNFMDLVCBAQR-MROZADKFSA-N

> <SMILES>
O=C[C@@H](O)[C@@H](O)[C@@H](OS(O)(=O)=O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H10O8S

> <Major_Isotope_Mass>
230.00963828

> <ALogP>
-2.3287

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01683

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
dl-Ribose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m1/s1

> <Precursor_InChIKey>
PYMYPHUHKUWMLA-MROZADKFSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0528

$$$$
BTM01684
  CDK     09212211122D

 14 13  0  0  1  0  0  0  0  0999 V2000
    7.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209    0.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -1.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H10O8S/c6-1-3(8)5(4(9)2-7)13-14(10,11)12/h1,3-5,7-9H,2H2,(H,10,11,12)/t3-,4+,5-/m1/s1

> <InChIKey>
WPNDTOYBGQADII-MROZADKFSA-N

> <SMILES>
O=C[C@@H](O)[C@@H](OS(O)(=O)=O)[C@@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H10O8S

> <Major_Isotope_Mass>
230.00963828

> <ALogP>
-2.3287

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01684

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
dl-Ribose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m1/s1

> <Precursor_InChIKey>
PYMYPHUHKUWMLA-MROZADKFSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0528

$$$$
BTM01685
  CDK     09212211122D

 14 13  0  0  1  0  0  0  0  0999 V2000
    2.5981   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4952   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12  4  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H10O8S/c6-1-3(8)5(9)4(2-7)13-14(10,11)12/h2-6,8-9H,1H2,(H,10,11,12)/t3-,4+,5-/m0/s1

> <InChIKey>
FLWSGDLRFPYUMF-LMVFSUKVSA-N

> <SMILES>
O=C[C@@H](OS(O)(=O)=O)[C@@H](O)[C@@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H10O8S

> <Major_Isotope_Mass>
230.00963828

> <ALogP>
-2.3287

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01685

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
dl-Ribose

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@@H](O)C=O

> <Precursor_InChI>
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m1/s1

> <Precursor_InChIKey>
PYMYPHUHKUWMLA-MROZADKFSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0528

$$$$
BTM01686
  CDK     09212211122D

 28 28  0  0  1  0  0  0  0  0999 V2000
    0.0198    3.2590    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187    4.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179    3.2594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9168    4.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2159    3.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2162    1.7598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5149    4.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8140    3.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1129    4.0105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1127    5.5105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4121    3.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4123    1.7607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7110    4.0109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6181    1.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3192    1.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9173    1.0096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1770    3.2596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779    4.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5784    3.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5786    1.7588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2794    4.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798    5.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794    6.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8784    5.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1776    6.2603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5791    7.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8780    8.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800    8.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
  3 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 18 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 23 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
 21  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H22N2O11S/c15-4(11(21)22)1-2-6(17)16-5(12(23)24)3-28-14-9(20)7(18)8(19)10(27-14)13(25)26/h4-5,7-10,14,18-20H,1-3,15H2,(H,16,17)(H,21,22)(H,23,24)(H,25,26)/t4-,5-,7?,8?,9?,10?,14?/m0/s1

> <InChIKey>
CJNXYNXIJDBWMC-CQLMKWNNSA-N

> <SMILES>
S(C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O)C1C(C(O)C(C(O1)C(O)=O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H22N2O11S

> <Major_Isotope_Mass>
426.094430524

> <ALogP>
-3.7803999999999993

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01686

> <Reaction>
Thiol glucuronidation

> <Reaction_ID>
BTMR0179

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
gamma-Glutamylcysteine

> <Precursor_SMILES>
N[C@@H](CCC(=O)N[C@@H](CS)C(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1

> <Precursor_InChIKey>
RITKHVBHSGLULN-WHFBIAKZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
250.0623

$$$$
BTM01687
  CDK     09212211122D

 36 35  0  0  1  0  0  0  0  0999 V2000
   12.9904    3.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    3.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8875    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836    3.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.0836    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
  3 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
  1 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
 19 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H29N5O11S2/c19-8(16(29)30)1-3-12(24)22-10(15(28)21-5-14(26)27)6-35-36-7-11(18(33)34)23-13(25)4-2-9(20)17(31)32/h8-11H,1-7,19-20H2,(H,21,28)(H,22,24)(H,23,25)(H,26,27)(H,29,30)(H,31,32)(H,33,34)/t8?,9-,10?,11-/m0/s1

> <InChIKey>
RXKMADLQGPTPJP-YIYTYNFBSA-N

> <SMILES>
S(C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H29N5O11S2

> <Major_Isotope_Mass>
555.130498748

> <ALogP>
-4.4956

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01687

> <Reaction>
GSH-conjugation of sulfhydryl

> <Reaction_ID>
BTMR0221

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
gamma-Glutamylcysteine

> <Precursor_SMILES>
N[C@@H](CCC(=O)N[C@@H](CS)C(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1

> <Precursor_InChIKey>
RITKHVBHSGLULN-WHFBIAKZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
250.0623

$$$$
Glutathione
  CDK     09212211122D

 20 19  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236    1.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950    1.3749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9307    0.1085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9307    2.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4021    0.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4021    2.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1468    4.0644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1257   -1.1216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1257    1.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825    5.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5971    1.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0985    6.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3328    0.2533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8342    8.0805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5548    6.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5488   -1.0131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8041    0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5278    1.6282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5278   -0.9769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  5  7  2  0  0  0  0 
  5  8  1  0  0  0  0 
  6  9  2  0  0  0  0 
  6 10  1  0  0  0  0 
  8 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 13 15  2  0  0  0  0 
 13 16  1  0  0  0  0 
 14 17  1  1  0  0  0 
 14 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1

> <InChIKey>
RWSXRVCMGQZWBV-WDSKDSINSA-N

> <SMILES>
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H17N3O6S

> <Major_Isotope_Mass>
307.0838

> <ALogP>


> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>


> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
gamma-Glutamylcysteine

> <Precursor_SMILES>
N[C@@H](CCC(=O)N[C@@H](CS)C(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1

> <Precursor_InChIKey>
RITKHVBHSGLULN-WHFBIAKZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
250.0623

$$$$
BTM01688
  CDK     09212211122D

 20 19  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  3 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H17N3O6S/c11-5(9(17)12-3-8(15)16)1-2-7(14)13-6(4-20)10(18)19/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1

> <InChIKey>
UILGSBBJAUNYHF-WDSKDSINSA-N

> <SMILES>
SC[C@H](NC(=O)CC[C@H](N)C(=O)NCC(O)=O)C(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H17N3O6S

> <Major_Isotope_Mass>
307.08380626400003

> <ALogP>
-2.7457000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01688

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
gamma-Glutamylcysteine

> <Precursor_SMILES>
N[C@@H](CCC(=O)N[C@@H](CS)C(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1

> <Precursor_InChIKey>
RITKHVBHSGLULN-WHFBIAKZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
250.0623

$$$$
BTM01689
  CDK     09212211122D

 22 22  0  0  0  0  0  0  0  0999 V2000
    1.9353    4.3888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404    2.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6440    2.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2421    2.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5385    2.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8401    2.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1366    2.9068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4382    2.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7346    2.9157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4434    0.6613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6576    2.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6681    4.3980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676    5.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2580    4.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5550    5.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2662    2.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5677    2.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480    2.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489    0.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674    6.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2663    7.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682    7.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 11  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H19N3O8/c12-11(13)14-3-1-2-4(15)21-10-7(18)5(16)6(17)8(22-10)9(19)20/h5-8,10,16-18H,1-3H2,(H,19,20)(H4,12,13,14)

> <InChIKey>
FTQNUZVPPYGGJZ-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCCN=C(N)N

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H19N3O8

> <Major_Isotope_Mass>
321.117214568

> <ALogP>
-2.9773000000000005

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01689

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
gamma-Guanidinobutyric acid

> <Precursor_SMILES>
NC(N)=NCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)

> <Precursor_InChIKey>
TUHVEAJXIMEOSA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
145.0851

$$$$
BTM01690
  CDK     09212211122D

 14 13  0  0  0  0  0  0  0  0999 V2000
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H14N4O3/c8-7(9)10-3-1-2-5(12)11-4-6(13)14/h1-4H2,(H,11,12)(H,13,14)(H4,8,9,10)

> <InChIKey>
XFEYZJKEPPNZID-UHFFFAOYSA-N

> <SMILES>
O=C(CCCN=C(N)N)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H14N4O3

> <Major_Isotope_Mass>
202.106590308

> <ALogP>
-2.011700000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01690

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
gamma-Guanidinobutyric acid

> <Precursor_SMILES>
NC(N)=NCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)

> <Precursor_InChIKey>
TUHVEAJXIMEOSA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
145.0851

$$$$
BTM01691
  CDK     09212211122D

 25 25  0  0  1  0  0  0  0  0999 V2000
    1.2883    4.0138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900    3.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8864    4.0228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951    1.7683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2987    1.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    1.0228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9019   -0.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6055   -1.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2036   -1.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1932    1.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4948    1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -0.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7913    1.7863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116    6.2786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127    5.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0135    6.2781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3129    4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0134    3.2775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029    1.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933    1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2942   -0.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115    1.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9130    1.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6033    3.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9003    4.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  6 10  1  6  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H16O13/c13-3(14)1-2(9(18)19)7(10(20)21)24-12-6(17)4(15)5(16)8(25-12)11(22)23/h2,4-8,12,15-17H,1H2,(H,13,14)(H,18,19)(H,20,21)(H,22,23)/t2-,4?,5?,6?,7+,8?,12?/m0/s1

> <InChIKey>
ODYOMHQZRPAXPQ-DSIPQOANSA-N

> <SMILES>
O=C(O)[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@@H](C(=O)O)CC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H16O13

> <Major_Isotope_Mass>
368.05909057199995

> <ALogP>
-3.0913999999999997

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01691

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
isocitric acid

> <Precursor_SMILES>
O[C@H]([C@H](CC(O)=O)C(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4+/m0/s1

> <Precursor_InChIKey>
ODBLHEXUDAPZAU-ZAFYKAAXSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
192.0270

$$$$
BTM01692
  CDK     09212211122D

 25 25  0  0  1  0  0  0  0  0999 V2000
    7.4581    3.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4633    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7649    1.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    1.2182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1720   -0.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    1.9637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8600    3.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584    4.2092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1565    4.2181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    1.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671    1.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    3.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9707    1.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309    1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414    3.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    4.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395    1.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410    1.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222   -0.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407    5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396    6.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415    6.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  6 10  1  6  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 14 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H16O13/c13-3(1-2(9(18)19)4(14)10(20)21)24-12-7(17)5(15)6(16)8(25-12)11(22)23/h2,4-8,12,14-17H,1H2,(H,18,19)(H,20,21)(H,22,23)/t2-,4+,5?,6?,7?,8?,12?/m0/s1

> <InChIKey>
GYDZIEIYECKWLE-AHWDOLQISA-N

> <SMILES>
O=C(O)[C@H](O)[C@@H](C(=O)O)CC(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H16O13

> <Major_Isotope_Mass>
368.05909057199995

> <ALogP>
-3.2489

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01692

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
isocitric acid

> <Precursor_SMILES>
O[C@H]([C@H](CC(O)=O)C(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4+/m0/s1

> <Precursor_InChIKey>
ODBLHEXUDAPZAU-ZAFYKAAXSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
192.0270

$$$$
BTM01693
  CDK     09212211122D

 25 25  0  0  1  0  0  0  0  0999 V2000
    2.5948   -0.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -0.4845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2997   -1.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084    1.0155    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2880    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897    1.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829    3.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    1.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -0.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    4.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993    3.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    4.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    5.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    6.2609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993    6.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043    7.7744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    5.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2807    6.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4982    3.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974    4.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4980    1.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  6 10  1  6  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 14  9  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H16O13/c13-3(14)1-2(4(15)9(19)20)11(23)25-12-7(18)5(16)6(17)8(24-12)10(21)22/h2,4-8,12,15-18H,1H2,(H,13,14)(H,19,20)(H,21,22)/t2-,4+,5?,6?,7?,8?,12?/m0/s1

> <InChIKey>
DNIOEHAFMIQBRF-AHWDOLQISA-N

> <SMILES>
O=C(O)[C@H](O)[C@@H](C(=O)OC1OC(C(O)C(O)C1O)C(O)=O)CC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H16O13

> <Major_Isotope_Mass>
368.05909057199995

> <ALogP>
-3.2489

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01693

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
isocitric acid

> <Precursor_SMILES>
O[C@H]([C@H](CC(O)=O)C(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4+/m0/s1

> <Precursor_InChIKey>
ODBLHEXUDAPZAU-ZAFYKAAXSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
192.0270

$$$$
BTM01694
  CDK     09212211122D

 25 25  0  0  1  0  0  0  0  0999 V2000
    2.2594    3.4502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646    1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681    1.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5662    1.2047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5713   -0.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    1.9592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8574    3.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    4.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1539    4.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1642    1.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4607    1.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4555    3.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7623    1.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335    1.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    3.4594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435    4.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339    3.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309    4.2188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9421    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2436    1.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239    1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248   -0.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433    5.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422    6.4605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3441    6.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  6 10  1  1  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 14  3  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H16O13/c13-3(14)1-2(9(19)20)4(15)11(23)25-12-7(18)5(16)6(17)8(24-12)10(21)22/h2,4-8,12,15-18H,1H2,(H,13,14)(H,19,20)(H,21,22)/t2-,4+,5?,6?,7?,8?,12?/m0/s1

> <InChIKey>
UJJFRNGVWJHKTF-AHWDOLQISA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)[C@H](O)[C@@H](C(=O)O)CC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H16O13

> <Major_Isotope_Mass>
368.05909057199995

> <ALogP>
-3.2489

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01694

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
isocitric acid

> <Precursor_SMILES>
O[C@H]([C@H](CC(O)=O)C(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4+/m0/s1

> <Precursor_InChIKey>
ODBLHEXUDAPZAU-ZAFYKAAXSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
192.0270

$$$$
BTM01695
  CDK     09212211122D

 17 16  0  0  1  0  0  0  0  0999 V2000
    3.8971    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7584    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  6 10  1  1  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15  5  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H8O10S/c7-3(8)1-2(5(9)10)4(6(11)12)16-17(13,14)15/h2,4H,1H2,(H,7,8)(H,9,10)(H,11,12)(H,13,14,15)/t2-,4+/m0/s1

> <InChIKey>
UJRKTFVFQKUYDK-ZAFYKAAXSA-N

> <SMILES>
O=C(O)[C@H](OS(O)(=O)=O)[C@@H](C(=O)O)CC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H8O10S

> <Major_Isotope_Mass>
271.983817456

> <ALogP>
-1.4955000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01695

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
isocitric acid

> <Precursor_SMILES>
O[C@H]([C@H](CC(O)=O)C(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4+/m0/s1

> <Precursor_InChIKey>
ODBLHEXUDAPZAU-ZAFYKAAXSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
192.0270

$$$$
BTM01696
  CDK     09212211122D

 17 16  0  0  1  0  0  0  0  0999 V2000
   11.6913   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0933   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7942    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  6 10  1  6  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H11NO8/c10-4(9-2-5(11)12)1-3(7(14)15)6(13)8(16)17/h3,6,13H,1-2H2,(H,9,10)(H,11,12)(H,14,15)(H,16,17)/t3-,6+/m0/s1

> <InChIKey>
XMRKYWQETDXYJL-BBIVZNJYSA-N

> <SMILES>
O=C(O)[C@H](O)[C@@H](C(=O)O)CC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H11NO8

> <Major_Isotope_Mass>
249.048466312

> <ALogP>
-2.2832999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01696

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
isocitric acid

> <Precursor_SMILES>
O[C@H]([C@H](CC(O)=O)C(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4+/m0/s1

> <Precursor_InChIKey>
ODBLHEXUDAPZAU-ZAFYKAAXSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
192.0270

$$$$
BTM01697
  CDK     09212211122D

 17 16  0  0  1  0  0  0  0  0999 V2000
    1.2990    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  6  9  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H11NO8/c10-4(11)1-3(6(14)8(16)17)7(15)9-2-5(12)13/h3,6,14H,1-2H2,(H,9,15)(H,10,11)(H,12,13)(H,16,17)/t3-,6+/m0/s1

> <InChIKey>
CYDQCJDNZIWHFS-BBIVZNJYSA-N

> <SMILES>
O=C(O)[C@H](O)[C@@H](C(=O)NCC(O)=O)CC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H11NO8

> <Major_Isotope_Mass>
249.048466312

> <ALogP>
-2.2832999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01697

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
isocitric acid

> <Precursor_SMILES>
O[C@H]([C@H](CC(O)=O)C(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4+/m0/s1

> <Precursor_InChIKey>
ODBLHEXUDAPZAU-ZAFYKAAXSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
192.0270

$$$$
BTM01698
  CDK     09212211122D

 17 16  0  0  1  0  0  0  0  0999 V2000
    5.1962    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4952   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7942    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  5  9  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H11NO8/c10-4(11)1-3(8(16)17)6(14)7(15)9-2-5(12)13/h3,6,14H,1-2H2,(H,9,15)(H,10,11)(H,12,13)(H,16,17)/t3-,6+/m0/s1

> <InChIKey>
IKTXUZHVZMDQFK-BBIVZNJYSA-N

> <SMILES>
O=C([C@H](O)[C@@H](C(=O)O)CC(=O)O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H11NO8

> <Major_Isotope_Mass>
249.048466312

> <ALogP>
-2.2832999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01698

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
isocitric acid

> <Precursor_SMILES>
O[C@H]([C@H](CC(O)=O)C(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4+/m0/s1

> <Precursor_InChIKey>
ODBLHEXUDAPZAU-ZAFYKAAXSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
192.0270

$$$$
BTM01699
  CDK     09212211122D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.9340    4.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9365    2.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2367    2.1418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5345    2.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348    2.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8372    0.6460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1326    2.8981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6386    2.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6617    2.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9599    2.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2615    2.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9527    0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6524   -0.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6408    0.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2667    4.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9572    5.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9567    6.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2471    7.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2430    8.8917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5553    6.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8518    7.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571    5.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8566    4.3735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6576    7.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573    8.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414    6.6463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
 15 11  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H17NO10/c17-8(18)5-16-13(22)6-2-1-3-7(4-6)25-15-11(21)9(19)10(20)12(26-15)14(23)24/h1-4,9-12,15,19-21H,5H2,(H,16,22)(H,17,18)(H,23,24)

> <InChIKey>
ZUDMDITVRYGREL-UHFFFAOYSA-N

> <SMILES>
O=C(NCC(=O)O)C1=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=CC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H17NO10

> <Major_Isotope_Mass>
371.08524574399996

> <ALogP>
-1.3351000000000006

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01699

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
m-Hydroxyhippuric acid

> <Precursor_SMILES>
OC(=O)CNC(=O)C1=CC(O)=CC=C1

> <Precursor_InChI>
InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)

> <Precursor_InChIKey>
XDOFWFNMYJRHEW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
195.0531

$$$$
BTM01699
  CDK     09212211122D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.9340    4.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9365    2.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2367    2.1418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5345    2.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348    2.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8372    0.6460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1326    2.8981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6386    2.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6617    2.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9599    2.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2615    2.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9527    0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6524   -0.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6408    0.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2667    4.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9572    5.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9567    6.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2471    7.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2430    8.8917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5553    6.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8518    7.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571    5.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8566    4.3735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6576    7.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573    8.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414    6.6463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
 15 11  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H17NO10/c17-8(18)5-16-13(22)6-2-1-3-7(4-6)25-15-11(21)9(19)10(20)12(26-15)14(23)24/h1-4,9-12,15,19-21H,5H2,(H,16,22)(H,17,18)(H,23,24)

> <InChIKey>
ZUDMDITVRYGREL-UHFFFAOYSA-N

> <SMILES>
O=C(NCC(=O)O)C1=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=CC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H17NO10

> <Major_Isotope_Mass>
371.08524574399996

> <ALogP>
-1.3351000000000006

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01699

> <Reaction>
3-OH-Glucuronidation of a phenolic compound

> <Reaction_ID>
BTMR1231

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
m-Hydroxyhippuric acid

> <Precursor_SMILES>
OC(=O)CNC(=O)C1=CC(O)=CC=C1

> <Precursor_InChI>
InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)

> <Precursor_InChIKey>
XDOFWFNMYJRHEW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
195.0531

$$$$
BTM01700
  CDK     09212211122D

 18 18  0  0  0  0  0  0  0  0999 V2000
    3.3947    0.4548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6445   -0.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3943   -2.1433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8943   -2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6440   -3.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8938   -4.7416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1440   -3.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445   -0.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945    0.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1064    0.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8585    1.7524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8485   -0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985   -2.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3936   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1107    3.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3585    1.7499    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7672    1.2345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0956    0.2731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  2  0  0  0  0 
 16 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H9NO7S/c11-8(12)5-10-9(13)6-2-1-3-7(4-6)17-18(14,15)16/h1-4H,5H2,(H,10,13)(H,11,12)(H,14,15,16)

> <InChIKey>
SBLCKJXUMHOIBU-UHFFFAOYSA-N

> <SMILES>
O=C(NCC(=O)O)C1=CC(OS(O)(=O)=O)=CC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H9NO7S

> <Major_Isotope_Mass>
275.009972628

> <ALogP>
0.07429999999999976

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01700

> <Reaction>
3-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0196

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
m-Hydroxyhippuric acid

> <Precursor_SMILES>
OC(=O)CNC(=O)C1=CC(O)=CC=C1

> <Precursor_InChI>
InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)

> <Precursor_InChIKey>
XDOFWFNMYJRHEW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
195.0531

$$$$
BTM01701
  CDK     09212211122D

 18 18  0  0  0  0  0  0  0  0999 V2000
    4.8724   -5.4374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8726   -3.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5737   -3.1872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2745   -3.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9756   -3.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9758   -1.6868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1718   -3.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4708   -3.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7703   -3.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0706   -3.9346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7658   -1.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4668   -0.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1722   -1.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2205   -3.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9216   -3.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9219   -5.4361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6225   -3.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3236   -3.9366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  7 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  5  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H12N2O5/c14-8-3-1-2-7(4-8)11(18)13-5-9(15)12-6-10(16)17/h1-4,14H,5-6H2,(H,12,15)(H,13,18)(H,16,17)

> <InChIKey>
VXHUBGBAWCMNPC-UHFFFAOYSA-N

> <SMILES>
O=C(NCC(=O)NCC(O)=O)C1=CC(O)=CC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H12N2O5

> <Major_Isotope_Mass>
252.07462148399998

> <ALogP>
-0.3695000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01701

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
m-Hydroxyhippuric acid

> <Precursor_SMILES>
OC(=O)CNC(=O)C1=CC(O)=CC=C1

> <Precursor_InChI>
InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)

> <Precursor_InChIKey>
XDOFWFNMYJRHEW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
195.0531

$$$$
BTM01702
  CDK     09212211122D

 24 25  0  0  1  0  0  0  0  0999 V2000
    0.9787    0.4506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2751    1.2051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5772    0.4587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5822   -1.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737    1.2132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1754    0.4679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8680    2.7140    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1644    3.4685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5659    3.4604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2695    2.7059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9677    3.4512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5610    4.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9316    5.7153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6327    4.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335    5.7149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6329    3.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334    2.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3229    1.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6133    0.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6142   -1.0489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9315    1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2330    0.4686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9233    2.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2203    3.4736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
  9 12  1  6  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  1  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O12/c13-1-2(14)5(17)9(6(18)3(1)15)23-12-8(20)4(16)7(19)10(24-12)11(21)22/h1-10,12-20H,(H,21,22)/t1-,2-,3-,4?,5+,6-,7?,8?,9-,10?,12?/m1/s1

> <InChIKey>
NOFRUACQKNRKLW-MTKXSWELSA-N

> <SMILES>
O([C@H]1[C@H](O)[C@H](O)[C@H](O)[C@H]([C@@H]1O)O)C2OC(C(O)=O)C(C(C2O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O12

> <Major_Isotope_Mass>
356.09547607999997

> <ALogP>
-4.7089

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01702

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
myo-Inositol

> <Precursor_SMILES>
O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-

> <Precursor_InChIKey>
CDAISMWEOUEBRE-GPIVLXJGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM01703
  CDK     09212211122D

 24 25  0  0  1  0  0  0  0  0999 V2000
   -4.8831    4.5760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5814    3.8307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5764    2.3299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8729    1.5754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2747    1.5846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2691    0.0846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9779    2.3401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3238    1.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829    3.8409    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2846    4.5862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2902    6.0862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136    4.5954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2239   -0.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9250    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6258   -0.6689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9252    1.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257    2.3317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6152    3.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056    4.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065    6.0949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2238    3.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5253    4.5774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5126    1.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
  9 12  1  6  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 12  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O12/c13-1-2(14)5(17)9(6(18)3(1)15)23-12-8(20)4(16)7(19)10(24-12)11(21)22/h1-10,12-20H,(H,21,22)/t1-,2-,3-,4?,5+,6-,7?,8?,9-,10?,12?/m0/s1

> <InChIKey>
NOFRUACQKNRKLW-QVFPLSSBSA-N

> <SMILES>
O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@H]([C@@H]1O)OC2OC(C(O)=O)C(C(C2O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O12

> <Major_Isotope_Mass>
356.09547607999997

> <ALogP>
-4.7089

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01703

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
myo-Inositol

> <Precursor_SMILES>
O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-

> <Precursor_InChIKey>
CDAISMWEOUEBRE-GPIVLXJGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM01704
  CDK     09212211122D

 24 25  0  0  1  0  0  0  0  0999 V2000
   -2.2900    6.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2850    4.5865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5826    3.8322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8839    4.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776    2.3322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8741    1.5778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2752    1.5865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2702    0.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776    2.3408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9826    3.8408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3139    4.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237    1.5949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2242   -0.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9252    0.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6261   -0.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9255    1.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260    2.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155    3.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9059    4.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9068    6.0948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2240    3.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5256    4.5773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2159    2.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5129    1.5722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
  9 12  1  6  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 11  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O12/c13-1-2(14)5(17)9(6(18)3(1)15)23-12-8(20)4(16)7(19)10(24-12)11(21)22/h1-10,12-20H,(H,21,22)/t1-,2+,3-,4?,5-,6+,7?,8?,9+,10?,12?

> <InChIKey>
NOFRUACQKNRKLW-DOMSCBADSA-N

> <SMILES>
O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@H]([C@@H]1OC2OC(C(O)=O)C(C(C2O)O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O12

> <Major_Isotope_Mass>
356.09547607999997

> <ALogP>
-4.7089

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01704

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
myo-Inositol

> <Precursor_SMILES>
O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-

> <Precursor_InChIKey>
CDAISMWEOUEBRE-GPIVLXJGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM01705
  CDK     09212211122D

 24 25  0  0  1  0  0  0  0  0999 V2000
    6.1644    3.4685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8680    2.7140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5659    3.4604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5610    4.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2695    2.7059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9677    3.4512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2751    1.2051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9787    0.4506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5772    0.4587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8737    1.2132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1754    0.4679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5822   -1.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9316    5.7153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6327    4.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335    5.7149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6329    3.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334    2.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3229    1.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6133    0.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6142   -1.0489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9315    1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2330    0.4686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9233    2.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2203    3.4736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
  9 12  1  6  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  8  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O12/c13-1-2(14)5(17)9(6(18)3(1)15)23-12-8(20)4(16)7(19)10(24-12)11(21)22/h1-10,12-20H,(H,21,22)/t1-,2-,3+,4?,5-,6-,7?,8?,9-,10?,12?/m0/s1

> <InChIKey>
NOFRUACQKNRKLW-QHKKQUCHSA-N

> <SMILES>
O[C@H]1[C@H](O)[C@H](O)[C@H](OC2OC(C(O)=O)C(C(C2O)O)O)[C@H]([C@@H]1O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O12

> <Major_Isotope_Mass>
356.09547607999997

> <ALogP>
-4.7089

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01705

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
myo-Inositol

> <Precursor_SMILES>
O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-

> <Precursor_InChIKey>
CDAISMWEOUEBRE-GPIVLXJGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM01706
  CDK     09212211122D

 24 25  0  0  1  0  0  0  0  0999 V2000
    3.5620    4.9596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5669    3.4596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2694    2.7053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9680    3.4513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743    1.2053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9779    0.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768    0.4596    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5817   -1.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8743    1.2139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8694    2.7139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1658    3.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1757    0.4680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9324    5.7156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6335    4.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3344    5.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6338    3.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3342    2.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3238    1.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6141    0.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6150   -1.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9323    1.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2338    0.4688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9241    2.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2211    3.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
  9 12  1  6  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  6  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O12/c13-1-2(14)5(17)9(6(18)3(1)15)23-12-8(20)4(16)7(19)10(24-12)11(21)22/h1-10,12-20H,(H,21,22)/t1-,2-,3+,4?,5+,6-,7?,8?,9+,10?,12?

> <InChIKey>
NOFRUACQKNRKLW-QHPAWEERSA-N

> <SMILES>
O[C@H]1[C@H](O)[C@H](OC2OC(C(O)=O)C(C(C2O)O)O)[C@H](O)[C@H]([C@@H]1O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O12

> <Major_Isotope_Mass>
356.09547607999997

> <ALogP>
-4.7089

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01706

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
myo-Inositol

> <Precursor_SMILES>
O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-

> <Precursor_InChIKey>
CDAISMWEOUEBRE-GPIVLXJGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM01707
  CDK     09212211122D

 24 25  0  0  1  0  0  0  0  0999 V2000
    0.9675    3.4513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2693    2.7060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2742    1.2052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9778    0.4507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5760    0.4599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5816   -1.0401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8728    1.2154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1745    0.4701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8678    2.7162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5661    3.4615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5604    4.9615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1643    3.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9325    5.7154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6336    4.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3344    5.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6338    3.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3343    2.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3238    1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6142    0.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6151   -1.0488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9324    1.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2339    0.4687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9242    2.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2212    3.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
  9 12  1  6  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  4  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O12/c13-1-2(14)5(17)9(6(18)3(1)15)23-12-8(20)4(16)7(19)10(24-12)11(21)22/h1-10,12-20H,(H,21,22)/t1-,2-,3+,4?,5-,6-,7?,8?,9-,10?,12?/m1/s1

> <InChIKey>
NOFRUACQKNRKLW-NVAZTJIXSA-N

> <SMILES>
O[C@H]1[C@H](OC2OC(C(O)=O)C(C(C2O)O)O)[C@H](O)[C@H](O)[C@H]([C@@H]1O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O12

> <Major_Isotope_Mass>
356.09547607999997

> <ALogP>
-4.7089

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01707

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
myo-Inositol

> <Precursor_SMILES>
O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-

> <Precursor_InChIKey>
CDAISMWEOUEBRE-GPIVLXJGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM01708
  CDK     09212211122D

 16 16  0  0  1  0  0  0  0  0999 V2000
   -1.6681    2.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691    1.3893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3696   -0.1115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6687   -0.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9295   -0.8615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9297   -2.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2290   -0.1107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5280   -0.8607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295    1.3901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9304    2.1401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9302    3.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5286    2.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2662    2.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672    1.3893    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9313    0.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0030    0.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
  9 12  1  6  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O9S/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H,12,13,14)/t1-,2-,3-,4+,5-,6-/m1/s1

> <InChIKey>
IQGGESURFSGFQU-XCMZKKERSA-N

> <SMILES>
O([C@H]1[C@H](O)[C@H](O)[C@H](O)[C@H]([C@@H]1O)O)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O9S

> <Major_Isotope_Mass>
260.02020296399996

> <ALogP>
-3.113000000000001

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01708

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
myo-Inositol

> <Precursor_SMILES>
O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-

> <Precursor_InChIKey>
CDAISMWEOUEBRE-GPIVLXJGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM01709
  CDK     09212211122D

 16 16  0  0  1  0  0  0  0  0999 V2000
    2.5981   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8981   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1970   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1970    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981    0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2981   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0008   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7504    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2644   -0.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3360   -0.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
  9 12  1  6  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O9S/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H,12,13,14)/t1-,2-,3-,4+,5-,6-/m0/s1

> <InChIKey>
IQGGESURFSGFQU-CNWJWELYSA-N

> <SMILES>
O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@H]([C@@H]1O)OS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O9S

> <Major_Isotope_Mass>
260.02020296399996

> <ALogP>
-3.113000000000001

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01709

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
myo-Inositol

> <Precursor_SMILES>
O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-

> <Precursor_InChIKey>
CDAISMWEOUEBRE-GPIVLXJGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM01710
  CDK     09212211122D

 16 16  0  0  1  0  0  0  0  0999 V2000
    2.5981   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8981   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1970   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1970    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981    0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2981   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0008   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7504    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3360    0.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2644    0.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
  9 12  1  6  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O9S/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H,12,13,14)/t1-,2+,3-,4-,5+,6+

> <InChIKey>
IQGGESURFSGFQU-KXXVROSKSA-N

> <SMILES>
O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@H]([C@@H]1OS(O)(=O)=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O9S

> <Major_Isotope_Mass>
260.02020296399996

> <ALogP>
-3.113000000000001

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01710

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
myo-Inositol

> <Precursor_SMILES>
O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-

> <Precursor_InChIKey>
CDAISMWEOUEBRE-GPIVLXJGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM01711
  CDK     09212211122D

 16 16  0  0  1  0  0  0  0  0999 V2000
   -3.5280    0.8607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2290    0.1107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2295   -1.3901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5286   -2.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9304   -2.1401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9302   -3.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3691   -1.3893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6681   -2.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696    0.1115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9295    0.8615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9297    2.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687    0.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2662   -2.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672   -1.3893    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9313   -0.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0030   -0.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
  9 12  1  6  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O9S/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H,12,13,14)/t1-,2-,3+,4-,5-,6-/m0/s1

> <InChIKey>
IQGGESURFSGFQU-PTQMNWPWSA-N

> <SMILES>
O[C@H]1[C@H](O)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]([C@@H]1O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O9S

> <Major_Isotope_Mass>
260.02020296399996

> <ALogP>
-3.113000000000001

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01711

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
myo-Inositol

> <Precursor_SMILES>
O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-

> <Precursor_InChIKey>
CDAISMWEOUEBRE-GPIVLXJGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM01712
  CDK     09212211122D

 16 16  0  0  1  0  0  0  0  0999 V2000
   -2.5981   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2981   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0008   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981    0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0008    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5981    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8981   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1970   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7504    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360   -0.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644   -0.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
  9 12  1  6  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O9S/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H,12,13,14)/t1-,2-,3+,4+,5-,6+

> <InChIKey>
IQGGESURFSGFQU-QWBQGLJISA-N

> <SMILES>
O[C@H]1[C@H](O)[C@H](OS(O)(=O)=O)[C@H](O)[C@H]([C@@H]1O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O9S

> <Major_Isotope_Mass>
260.020202964

> <ALogP>
-3.113000000000001

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01712

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
myo-Inositol

> <Precursor_SMILES>
O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-

> <Precursor_InChIKey>
CDAISMWEOUEBRE-GPIVLXJGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM01713
  CDK     09212211122D

 16 16  0  0  1  0  0  0  0  0999 V2000
   -2.5981   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2981   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0008   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981    0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0008    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5981    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8981   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1970   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7504    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644    0.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360    0.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
  9 12  1  6  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  4  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O9S/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H,12,13,14)/t1-,2-,3+,4-,5-,6-/m1/s1

> <InChIKey>
IQGGESURFSGFQU-UOTPTPDRSA-N

> <SMILES>
O[C@H]1[C@H](OS(O)(=O)=O)[C@H](O)[C@H](O)[C@H]([C@@H]1O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O9S

> <Major_Isotope_Mass>
260.02020296399996

> <ALogP>
-3.113000000000001

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01713

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
myo-Inositol

> <Precursor_SMILES>
O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-

> <Precursor_InChIKey>
CDAISMWEOUEBRE-GPIVLXJGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0633

$$$$
BTM01714
  CDK     09212211122D

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.8596    2.3139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5680    3.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2617    2.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2545    0.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9809    0.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6345    0.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381    0.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417    2.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9953    3.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635    0.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9740    2.3609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735    3.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5639    2.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8609    3.1203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721    0.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8736    0.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    0.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2548   -1.4022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2733    4.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722    5.3620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9741    5.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  3  9  1  0  0  0  0 
 10  7  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H14O8/c14-5-6-1-3-7(4-2-6)20-13-10(17)8(15)9(16)11(21-13)12(18)19/h1-5,8-11,13,15-17H,(H,18,19)

> <InChIKey>
NZYDJWZZCUPSJX-UHFFFAOYSA-N

> <SMILES>
O=CC1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H14O8

> <Major_Isotope_Mass>
298.06886740799996

> <ALogP>
-0.3528000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01714

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
p-Hydroxybenzaldehyde

> <Precursor_SMILES>
OC1=CC=C(C=O)C=C1

> <Precursor_InChI>
InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H

> <Precursor_InChIKey>
RGHHSNMVTDWUBI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
122.0367

$$$$
BTM01715
  CDK     09212211122D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -3.8932   -4.4159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8859   -2.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5831   -2.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5831   -0.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3131    0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369   -0.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297    0.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369   -2.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3131   -2.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6101    2.3490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173    1.5883    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7926    2.9936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1577    1.3157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  3  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  2  0  0  0  0 
 11  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H6O5S/c8-5-6-1-3-7(4-2-6)12-13(9,10)11/h1-5H,(H,9,10,11)

> <InChIKey>
VQROQDIDXQDQLG-UHFFFAOYSA-N

> <SMILES>
O=CC1=CC=C(OS(O)(=O)=O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H6O5S

> <Major_Isotope_Mass>
201.993594292

> <ALogP>
1.0566000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01715

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
p-Hydroxybenzaldehyde

> <Precursor_SMILES>
OC1=CC=C(C=O)C=C1

> <Precursor_InChI>
InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H

> <Precursor_InChIKey>
RGHHSNMVTDWUBI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
122.0367

$$$$
BTM01716
  CDK     09212211122D

 24 25  0  0  0  0  0  0  0  0999 V2000
    7.5310    5.6887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5164    4.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8081    3.4262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    3.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9185    4.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6122    3.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6050    1.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3314    1.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9850    1.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3114    1.2348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922    3.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3458    4.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6130    1.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235    3.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9230    4.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2134    3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5104    4.2579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2216    1.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5231    1.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034    1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9043   -0.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9228    5.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2217    6.4995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6236    6.4991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  4  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  6 12  1  0  0  0  0 
 13 10  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H16O9/c16-9(17)6-3-7-1-4-8(5-2-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-6,10-13,15,18-20H,(H,16,17)(H,21,22)/b6-3+

> <InChIKey>
SOKJXEKPKWKYKR-ZZXKWVIFSA-N

> <SMILES>
O=C(O)C=CC1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H16O9

> <Major_Isotope_Mass>
340.079432092

> <ALogP>
-0.1466999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01716

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
p-Hydroxycinnamic acid

> <Precursor_SMILES>
OC(=O)C=CC1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)

> <Precursor_InChIKey>
NGSWKAQJJWESNS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
164.0473

$$$$
BTM01717
  CDK     09212211122D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.8931    4.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8983    3.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6019    2.3324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    2.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4964    3.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7980    2.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0907    3.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3813    2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4197    0.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7310    0.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1270    0.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7958    0.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3003    3.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2898    4.5960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0097    5.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3001    4.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5971    5.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3083    3.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6098    2.3504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901    2.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910    0.8329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0095    6.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3084    7.5971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897    7.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  4  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  6 12  1  0  0  0  0 
 13  3  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H16O9/c16-8-4-1-7(2-5-8)3-6-9(17)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-6,10-13,15-16,18-20H,(H,21,22)/b6-3+

> <InChIKey>
XCRVBSANZVGYQB-ZZXKWVIFSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=CC2=CC=C(O)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H16O9

> <Major_Isotope_Mass>
340.079432092

> <ALogP>
-0.1466999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01717

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
p-Hydroxycinnamic acid

> <Precursor_SMILES>
OC(=O)C=CC1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)

> <Precursor_InChIKey>
NGSWKAQJJWESNS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
164.0473

$$$$
BTM01718
  CDK     09212211122D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -3.8932   -2.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979   -2.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6053   -4.4159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952   -2.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878   -0.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0149    0.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0149    1.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849    2.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6349    1.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9277    2.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6349    0.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849   -0.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2081    4.5926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9153    3.8319    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3907    5.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403    3.5592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  4  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  6 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H8O6S/c10-9(11)6-3-7-1-4-8(5-2-7)15-16(12,13)14/h1-6H,(H,10,11)(H,12,13,14)/b6-3+

> <InChIKey>
OYDCCWNLILCHDJ-ZZXKWVIFSA-N

> <SMILES>
O=C(O)C=CC1=CC=C(OS(O)(=O)=O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H8O6S

> <Major_Isotope_Mass>
244.00415897599999

> <ALogP>
1.2626999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01718

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
p-Hydroxycinnamic acid

> <Precursor_SMILES>
OC(=O)C=CC1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)

> <Precursor_InChIKey>
NGSWKAQJJWESNS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
164.0473

$$$$
BTM01718
  CDK     09212211122D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -3.8932   -2.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979   -2.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6053   -4.4159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952   -2.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878   -0.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0149    0.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0149    1.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849    2.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6349    1.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9277    2.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6349    0.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849   -0.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2081    4.5926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9153    3.8319    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3907    5.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403    3.5592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  4  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  6 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H8O6S/c10-9(11)6-3-7-1-4-8(5-2-7)15-16(12,13)14/h1-6H,(H,10,11)(H,12,13,14)/b6-3+

> <InChIKey>
OYDCCWNLILCHDJ-ZZXKWVIFSA-N

> <SMILES>
O=C(O)C=CC1=CC=C(OS(O)(=O)=O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H8O6S

> <Major_Isotope_Mass>
244.00415897599999

> <ALogP>
1.2626999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01718

> <Reaction>
4-OH-Sulfation of hydroxycinnamate

> <Reaction_ID>
BTMR1289

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
p-Hydroxycinnamic acid

> <Precursor_SMILES>
OC(=O)C=CC1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)

> <Precursor_InChIKey>
NGSWKAQJJWESNS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
164.0473

$$$$
BTM01719
  CDK     09212211122D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.6673    6.3673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    4.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9552    4.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2579    4.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5533    4.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8523    4.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1368    4.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1623    2.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4675    1.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633    1.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5387    2.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5362    4.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2409    4.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2483    2.6365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9382    4.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428    4.1237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  4  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H11NO4/c13-9-4-1-8(2-5-9)3-6-10(14)12-7-11(15)16/h1-6,13H,7H2,(H,12,14)(H,15,16)/b6-3+

> <InChIKey>
NZSACLXQEHBCNF-ZZXKWVIFSA-N

> <SMILES>
O=C(C=CC1=CC=C(O)C=C1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H11NO4

> <Major_Isotope_Mass>
221.068807832

> <ALogP>
0.8188999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01719

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
p-Hydroxycinnamic acid

> <Precursor_SMILES>
OC(=O)C=CC1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)

> <Precursor_InChIKey>
NGSWKAQJJWESNS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
164.0473

$$$$
BTM01720
  CDK     09212211122D

 24 25  0  0  1  0  0  0  0  0999 V2000
   -0.3005    1.2285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9960    1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3424    1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6159    1.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231    3.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294    4.2077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9440    5.7077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2211    3.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    4.1825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8190    3.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3568    4.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0032    3.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6021    1.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6126    3.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9121    4.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2025    3.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4995    4.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2106    1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5122    1.2465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8925    1.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8934   -0.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9118    5.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2108    6.4932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127    6.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  2 12  1  0  0  0  0 
 13  1  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H21NO8/c1-16-6-9(17)7-2-4-8(5-3-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h2-5,9-13,15-20H,6H2,1H3,(H,21,22)/t9-,10?,11?,12?,13?,15?/m0/s1

> <InChIKey>
YFPQARSXJHFJML-HQODWTRASA-N

> <SMILES>
O(C1=CC=C([C@@H](O)CNC)C=C1)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H21NO8

> <Major_Isotope_Mass>
343.126716632

> <ALogP>
-1.085199999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01720

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
p-Synephrine

> <Precursor_SMILES>
CNCC(O)C1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1

> <Precursor_InChIKey>
YRCWQPVGYLYSOX-VIFPVBQESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
167.0946

$$$$
BTM01721
  CDK     09212211122D

 16 16  0  0  1  0  0  0  0  0999 V2000
    2.9905   -0.9031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6854   -0.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6599    1.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3754    2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9237    1.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2190    2.1115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2116    3.6115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5217    1.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8171    2.1243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1198    1.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9382   -0.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3863   -0.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5885   -0.8817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2833   -0.1424    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2380    1.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3097    0.9986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  2 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H13NO5S/c1-10-6-9(11)7-2-4-8(5-3-7)15-16(12,13)14/h2-5,9-11H,6H2,1H3,(H,12,13,14)/t9-/m0/s1

> <InChIKey>
WWWBJVCJFXQHBA-VIFPVBQESA-N

> <SMILES>
O(C1=CC=C([C@@H](O)CNC)C=C1)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H13NO5S

> <Major_Isotope_Mass>
247.051443516

> <ALogP>
0.32420000000000054

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01721

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
p-Synephrine

> <Precursor_SMILES>
CNCC(O)C1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1

> <Precursor_InChIKey>
YRCWQPVGYLYSOX-VIFPVBQESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
167.0946

$$$$
BTM01722
  CDK     09212211122D

 16 16  0  0  1  0  0  0  0  0999 V2000
   -2.6128   -1.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6027    1.4936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8980    0.7372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6101    2.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9128    3.7372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9202    5.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4961    0.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2008    1.4808    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1706    2.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2422    2.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  2 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H13NO5S/c1-10-6-9(15-16(12,13)14)7-2-4-8(11)5-3-7/h2-5,9-11H,6H2,1H3,(H,12,13,14)/t9-/m0/s1

> <InChIKey>
DFPBXQXCJZUNLH-VIFPVBQESA-N

> <SMILES>
OC1=CC=C([C@@H](OS(O)(=O)=O)CNC)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H13NO5S

> <Major_Isotope_Mass>
247.051443516

> <ALogP>
0.6682000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01722

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
p-Synephrine

> <Precursor_SMILES>
CNCC(O)C1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1

> <Precursor_InChIKey>
YRCWQPVGYLYSOX-VIFPVBQESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
167.0946

$$$$
BTM01723
  CDK     09212211122D

 39 42  0  0  0  0  0  0  0  0999 V2000
    2.0117    1.2046    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7126    1.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121    3.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0111    4.2052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3102    3.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3102    1.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6092    4.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9087    3.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2077    4.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5069    3.4546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8058    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1050    3.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8560    2.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6058    3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2073    5.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5063    6.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5063    7.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8053    8.7052    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2073    8.7052    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9077    6.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087    5.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5874    4.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5872    5.7060    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865    3.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8860    1.9552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5865    1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1850    1.2052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1850   -0.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4972   -1.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5029   -2.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -3.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2243   -4.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9043   -2.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6104   -3.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8972   -1.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952   -0.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8046   -3.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8100   -4.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1009   -2.5499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 12 14  1  0  0  0  0 
  9 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 15 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
  7 21  1  0  0  0  0 
  3 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  2 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 28 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 30 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C23H22Cl2F2N2O10/c24-11-6-29(39-22-18(32)16(30)17(31)19(38-22)21(34)35)7-12(25)15(11)28-20(33)10-3-4-13(37-23(26)27)14(5-10)36-8-9-1-2-9/h3-7,9,16-19,22-23,30-32H,1-2,8H2,(H,34,35)

> <InChIKey>
UEFBMWHLEXOHHB-UHFFFAOYSA-N

> <SMILES>
ClC=1/C(=N\C(=O)C2=CC(OCC3CC3)=C(OC(F)F)C=C2)/C(Cl)=CN(C1)OC4OC(C(O)C(O)C4O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C23H22Cl2F2N2O10

> <Major_Isotope_Mass>
594.061956704

> <ALogP>
2.8994

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01723

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
roflumilast N-oxide

> <Precursor_SMILES>
ON1C=C(Cl)C(=NC(=O)C2=CC(OCC3CC3)=C(OC(F)F)C=C2)C(Cl)=C1

> <Precursor_InChI>
InChI=1S/C17H14Cl2F2N2O4/c18-11-6-23(25)7-12(19)15(11)22-16(24)10-3-4-13(27-17(20)21)14(5-10)26-8-9-1-2-9/h3-7,9,17,25H,1-2,8H2

> <Precursor_InChIKey>
KHXXMSARUQULRI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
418.0298

$$$$
BTM01724
  CDK     09212211122D

 24 25  0  0  1  0  0  0  0  0999 V2000
    6.8784    5.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2717    3.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8094    3.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6516    2.1080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3551    1.3535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3603   -0.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7571    1.3445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0255    1.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0237    2.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5156    2.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3430    0.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1532    6.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8543    5.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551    6.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8545    4.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5550    3.6082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5445    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8358   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1531    2.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4546    1.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1449    3.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4419    4.3675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  9 12  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  8  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H14O12/c13-2(8-5(16)6(17)11(21)23-8)1-22-12-7(18)3(14)4(15)9(24-12)10(19)20/h2-4,7-9,12-15,18H,1H2,(H,19,20)/t2-,3?,4?,7?,8+,9?,12?/m1/s1

> <InChIKey>
FJWPVFHLYNMGAZ-AGSNUXKWSA-N

> <SMILES>
O=C1O[C@@H]([C@H](O)COC2OC(C(O)=O)C(C(C2O)O)O)C(C1=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H14O12

> <Major_Isotope_Mass>
350.048525888

> <ALogP>
-3.3798999999999997

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01724

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
threo-â€‹2,â€‹3-â€‹Hexodiulosonic acid, Î³-â€‹lactone

> <Precursor_SMILES>
[H][C@]1(OC(=O)C(=O)C1=O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m1/s1

> <Precursor_InChIKey>
SBJKKFFYIZUCET-MVHIGOERSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
174.0164

$$$$
BTM01725
  CDK     09212211122D

 24 25  0  0  1  0  0  0  0  0999 V2000
   -0.5673   -1.0541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4519    0.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    1.5819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2080    2.4646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2132    3.9645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9168    4.7190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5148    4.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8113    3.9556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140    1.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9527    0.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8336   -1.0587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8424    2.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9935   -0.5457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6946    0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954   -0.5453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6948    1.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    2.4554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3848    3.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6752    4.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761    6.2185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9934    3.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2949    4.7011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9852    2.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2822    1.6960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  9 12  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  6  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H14O12/c13-1-2(8-5(16)6(17)11(21)23-8)22-12-7(18)3(14)4(15)9(24-12)10(19)20/h2-4,7-9,12-15,18H,1H2,(H,19,20)/t2-,3?,4?,7?,8+,9?,12?/m1/s1

> <InChIKey>
CVSYXIATLIKINO-AGSNUXKWSA-N

> <SMILES>
O=C1O[C@@H]([C@H](OC2OC(C(O)=O)C(C(C2O)O)O)CO)C(C1=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H14O12

> <Major_Isotope_Mass>
350.048525888

> <ALogP>
-3.3798999999999997

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01725

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
threo-â€‹2,â€‹3-â€‹Hexodiulosonic acid, Î³-â€‹lactone

> <Precursor_SMILES>
[H][C@]1(OC(=O)C(=O)C1=O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m1/s1

> <Precursor_InChIKey>
SBJKKFFYIZUCET-MVHIGOERSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
174.0164

$$$$
BTM01726
  CDK     09212211122D

 16 16  0  0  1  0  0  0  0  0999 V2000
    4.0453    1.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5731    0.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4770    1.9365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630    1.2125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1975    1.8443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4249    0.9821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305    3.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6910    3.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4573   -0.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378   -0.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6635   -1.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5636   -1.3563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1845    6.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8240    5.4643    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295    5.3359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4380    6.9138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  9 12  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H6O9S/c7-2(1-14-16(11,12)13)5-3(8)4(9)6(10)15-5/h2,5,7H,1H2,(H,11,12,13)/t2-,5+/m1/s1

> <InChIKey>
OHEIXYBPZCFCQK-MVHIGOERSA-N

> <SMILES>
O=C1O[C@@H]([C@H](O)COS(O)(=O)=O)C(C1=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H6O9S

> <Major_Isotope_Mass>
253.973252772

> <ALogP>
-1.7840000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01726

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
threo-â€‹2,â€‹3-â€‹Hexodiulosonic acid, Î³-â€‹lactone

> <Precursor_SMILES>
[H][C@]1(OC(=O)C(=O)C1=O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m1/s1

> <Precursor_InChIKey>
SBJKKFFYIZUCET-MVHIGOERSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
174.0164

$$$$
BTM01727
  CDK     09212211122D

 16 16  0  0  1  0  0  0  0  0999 V2000
    3.6807    1.3385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2084    1.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124    2.0699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2016    1.3458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5621    1.9777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6951    3.4718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7895    1.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1499    1.7472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0927   -0.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5732   -0.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2989   -1.6211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9282   -1.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1886    5.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0556    4.1036    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5501    4.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4416    2.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  9 12  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H6O9S/c7-1-2(15-16(11,12)13)5-3(8)4(9)6(10)14-5/h2,5,7H,1H2,(H,11,12,13)/t2-,5+/m1/s1

> <InChIKey>
XPGKPQPKPGAPMO-MVHIGOERSA-N

> <SMILES>
O=C1O[C@@H]([C@H](OS(O)(=O)=O)CO)C(C1=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H6O9S

> <Major_Isotope_Mass>
253.973252772

> <ALogP>
-1.7840000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01727

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
threo-â€‹2,â€‹3-â€‹Hexodiulosonic acid, Î³-â€‹lactone

> <Precursor_SMILES>
[H][C@]1(OC(=O)C(=O)C1=O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m1/s1

> <Precursor_InChIKey>
SBJKKFFYIZUCET-MVHIGOERSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
174.0164

$$$$
BTM01728
  CDK     09212211122D

 26 28  0  0  1  0  0  0  0  0999 V2000
    5.0504   -3.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6671   -2.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1389   -2.1835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2906   -0.6892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5895    0.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5895    1.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8895    2.3110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1895    1.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1895    0.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8895   -0.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9290   -0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9227   -1.1900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4312   -1.0304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2512   -3.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029    3.4012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7904    2.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700    0.8169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3147    0.5078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8237    0.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976    1.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1897    1.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0742    2.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9500    4.1554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5755    3.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9596    4.4522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
  3 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 13  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H20N2O8/c1-18-8(7-3-2-4-17-6-7)5-9(14(18)22)25-16-12(21)10(19)11(20)13(26-16)15(23)24/h2-4,6,8-13,16,19-21H,5H2,1H3,(H,23,24)/t8-,9+,10?,11?,12?,13?,16?/m0/s1

> <InChIKey>
WALNNKZUGHYSCT-IYWYPXAGSA-N

> <SMILES>
O=C1N([C@H](C2=CN=CC=C2)C[C@H]1OC3OC(C(O)=O)C(C(C3O)O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H20N2O8

> <Major_Isotope_Mass>
368.12196559999995

> <ALogP>
-2.6094000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01728

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
trans-3'-Hydroxycotinine

> <Precursor_SMILES>
CN1[C@@H](C[C@@H](O)C1=O)C1=CN=CC=C1

> <Precursor_InChI>
InChI=1S/C10H12N2O2/c1-12-8(5-9(13)10(12)14)7-3-2-4-11-6-7/h2-4,6,8-9,13H,5H2,1H3/t8-,9+/m0/s1

> <Precursor_InChIKey>
XOKCJXZZNAUIQN-DTWKUNHWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
192.0898

$$$$
BTM01729
  CDK     09212211122D

 26 28  0  0  1  0  0  0  0  0999 V2000
   -4.4786    1.6747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1094    1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8049   -0.4090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101   -0.5564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5561   -1.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439   -1.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6939   -3.1531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439   -4.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5561   -4.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2961   -3.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7026    0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8178    1.8101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6626    3.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8080   -1.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1939   -3.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9445   -1.8535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4453   -1.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1955   -3.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6955   -3.1517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4449   -4.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1951   -5.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1945   -5.7513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1949   -0.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6949   -0.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4445    0.7453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
  3 14  1  0  0  0  0 
  7 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
M  CHG  1   7   1
M  END
> <InChI>
InChI=1S/C16H20N2O8/c1-17-8(5-9(19)14(17)23)7-3-2-4-18(6-7)15-12(22)10(20)11(21)13(26-15)16(24)25/h2-4,6,8-13,15,19-22H,5H2,1H3/p+1/t8-,9+,10?,11?,12?,13?,15?/m0/s1

> <InChIKey>
RQZAUCJAFHEEEZ-ZOKDQPFSSA-O

> <SMILES>
O=C1N([C@H](C2=C[N+](=CC=C2)C3OC(C(O)C(O)C3O)C(O)=O)C[C@H]1O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H21N2O8

> <Major_Isotope_Mass>
369.12979063200004

> <ALogP>
-4.7522

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01729

> <Reaction>
N-Glucuronidation of 3-substituted pyridine

> <Reaction_ID>
BTMR0173

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
trans-3'-Hydroxycotinine

> <Precursor_SMILES>
CN1[C@@H](C[C@@H](O)C1=O)C1=CN=CC=C1

> <Precursor_InChI>
InChI=1S/C10H12N2O2/c1-12-8(5-9(13)10(12)14)7-3-2-4-11-6-7/h2-4,6,8-9,13H,5H2,1H3/t8-,9+/m0/s1

> <Precursor_InChIKey>
XOKCJXZZNAUIQN-DTWKUNHWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
192.0898

$$$$
BTM01730
  CDK     09212211122D

 18 19  0  0  1  0  0  0  0  0999 V2000
    2.3247   -1.7100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9414   -0.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131   -0.0424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5649    1.4520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8638    2.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8638    3.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1638    4.4522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4638    3.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4638    2.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1638    1.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2032    2.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969    0.9511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7055    1.1107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5255   -1.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700    0.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1785   -0.1011    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5947   -1.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1684   -0.7612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
  3 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  2  0  0  0  0 
 16 13  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H12N2O5S/c1-12-8(7-3-2-4-11-6-7)5-9(10(12)13)17-18(14,15)16/h2-4,6,8-9H,5H2,1H3,(H,14,15,16)/t8-,9+/m0/s1

> <InChIKey>
JYFKHGLWCBJVBL-DTWKUNHWSA-N

> <SMILES>
O=C1N([C@H](C2=CN=CC=C2)C[C@H]1OS(O)(=O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H12N2O5S

> <Major_Isotope_Mass>
272.046692484

> <ALogP>
-1.013499999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01730

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
trans-3'-Hydroxycotinine

> <Precursor_SMILES>
CN1[C@@H](C[C@@H](O)C1=O)C1=CN=CC=C1

> <Precursor_InChI>
InChI=1S/C10H12N2O2/c1-12-8(5-9(13)10(12)14)7-3-2-4-11-6-7/h2-4,6,8-9,13H,5H2,1H3/t8-,9+/m0/s1

> <Precursor_InChIKey>
XOKCJXZZNAUIQN-DTWKUNHWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
192.0898

$$$$
BTM01731
  CDK     09212211122D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.9051    5.2150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9050    4.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3733    4.4038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4366    2.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9684    2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0800    0.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   -1.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200    1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -1.4800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8416    5.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3266    6.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8006    7.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8112    8.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2884   10.1047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    8.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422    9.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    6.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3827    6.6419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2700    7.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7435    9.2934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2659    6.7484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  7 12  1  0  0  0  0 
  8 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  6 14  2  0  0  0  0 
 15  3  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H17NO8/c19-11(6-5-8-7-18-10-4-2-1-3-9(8)10)25-17-14(22)12(20)13(21)15(26-17)16(23)24/h1-7,12-15,17-18,20-22H,(H,23,24)/b6-5+

> <InChIKey>
VOCHICMQXJHZPZ-AATRIKPKSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)/C=C/C=2C3=C(C=CC=C3)NC2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H17NO8

> <Major_Isotope_Mass>
363.095416504

> <ALogP>
0.15940000000000015

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01731

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
trans-3-Indoleacrylic acid

> <Precursor_SMILES>
OC(=O)\C=C\C1=CNC2=CC=CC=C12

> <Precursor_InChI>
InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+

> <Precursor_InChIKey>
PLVPPLCLBIEYEA-AATRIKPKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
187.0633

$$$$
BTM01732
  CDK     09212211122D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.9051    5.2150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9050    4.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4366    2.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9684    2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0800    0.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   -1.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200    1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -1.4800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7783    7.5607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3099    6.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3098    5.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8416    5.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3733    4.4038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  6 11  1  0  0  0  0 
  7 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  5 13  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H12N2O3/c16-12(15-8-13(17)18)6-5-9-7-14-11-4-2-1-3-10(9)11/h1-7,14H,8H2,(H,15,16)(H,17,18)/b6-5+

> <InChIKey>
DUIFVCFSAWHIOD-AATRIKPKSA-N

> <SMILES>
O=C(/C=C/C=1C2=C(C=CC=C2)NC1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H12N2O3

> <Major_Isotope_Mass>
244.084792244

> <ALogP>
1.1249999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01732

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
trans-3-Indoleacrylic acid

> <Precursor_SMILES>
OC(=O)\C=C\C1=CNC2=CC=CC=C12

> <Precursor_InChI>
InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+

> <Precursor_InChIKey>
PLVPPLCLBIEYEA-AATRIKPKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
187.0633

$$$$
BTM01733
  CDK     09212211122D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.5845   -0.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136   -0.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -1.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116   -0.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168    1.0065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -1.2479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    1.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    1.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    3.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5690    4.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890    3.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    4.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    5.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4900    6.2609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890    6.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939    7.7744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5690    5.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2704    6.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4879    3.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    4.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4876    1.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 13 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H14O12/c13-4(14)1-3(10(19)20)2-5(15)23-12-8(18)6(16)7(17)9(24-12)11(21)22/h1,6-9,12,16-18H,2H2,(H,13,14)(H,19,20)(H,21,22)/b3-1+

> <InChIKey>
IBCLNOZLLLAUFW-HNQUOIGGSA-N

> <SMILES>
O=C(O)/C(=C/C(=O)O)/CC(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H14O12

> <Major_Isotope_Mass>
350.048525888

> <ALogP>
-2.3213000000000013

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01733

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
trans-Aconitic acid

> <Precursor_SMILES>
OC(=O)C\C(=C/C(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+

> <Precursor_InChIKey>
GTZCVFVGUGFEME-HNQUOIGGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
174.0164

$$$$
BTM01734
  CDK     09212211122D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.6481   -0.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6429    1.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3413    1.9481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9394    1.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2410    1.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5374    1.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322    3.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8390    1.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9342    3.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6326    4.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3361    3.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6274    5.7026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1355    1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1355    3.4932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4298    4.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7253    3.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0170    4.2794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7438    2.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0505    1.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4310    1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4422   -0.2610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4192    5.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7129    6.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1149    6.4938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 13  8  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H14O12/c13-4(14)1-3(10(19)20)2-5(15)23-12-8(18)6(16)7(17)9(24-12)11(21)22/h2,6-9,12,16-18H,1H2,(H,13,14)(H,19,20)(H,21,22)/b3-2+

> <InChIKey>
YMLWEEUODNRWHY-NSCUHMNNSA-N

> <SMILES>
O=C(O)/C(=C/C(=O)OC1OC(C(O)C(O)C1O)C(O)=O)/CC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H14O12

> <Major_Isotope_Mass>
350.048525888

> <ALogP>
-2.3213000000000013

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01734

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
trans-Aconitic acid

> <Precursor_SMILES>
OC(=O)C\C(=C/C(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+

> <Precursor_InChIKey>
GTZCVFVGUGFEME-HNQUOIGGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
174.0164

$$$$
BTM01735
  CDK     09212211122D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.5897    1.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829    3.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084    1.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    1.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -0.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -0.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948   -0.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    4.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993    3.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    4.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    5.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    6.2609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993    6.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043    7.7744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    5.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2807    6.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4982    3.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974    4.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4980    1.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 13  3  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H14O12/c13-4(14)1-3(2-5(15)16)11(22)24-12-8(19)6(17)7(18)9(23-12)10(20)21/h1,6-9,12,17-19H,2H2,(H,13,14)(H,15,16)(H,20,21)/b3-1+

> <InChIKey>
JBYAYWHZJRPNCN-HNQUOIGGSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)/C(=C/C(=O)O)/CC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H14O12

> <Major_Isotope_Mass>
350.048525888

> <ALogP>
-2.3213000000000013

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01735

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
trans-Aconitic acid

> <Precursor_SMILES>
OC(=O)C\C(=C/C(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+

> <Precursor_InChIKey>
GTZCVFVGUGFEME-HNQUOIGGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
174.0164

$$$$
BTM01736
  CDK     09212211122D

 16 15  0  0  0  0  0  0  0  0999 V2000
    5.1962   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H9NO7/c10-5(9-3-7(13)14)1-4(8(15)16)2-6(11)12/h2H,1,3H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)/b4-2+

> <InChIKey>
ZYWNTFONTFPTAA-DUXPYHPUSA-N

> <SMILES>
O=C(O)/C(=C/C(=O)O)/CC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H9NO7

> <Major_Isotope_Mass>
231.037901628

> <ALogP>
-1.3556999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01736

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
trans-Aconitic acid

> <Precursor_SMILES>
OC(=O)C\C(=C/C(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+

> <Precursor_InChIKey>
GTZCVFVGUGFEME-HNQUOIGGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
174.0164

$$$$
BTM01737
  CDK     09212211122D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.9743   -1.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248    0.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733    0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8714    0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8714    2.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733    2.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    3.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    4.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248    2.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0675    0.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7685    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7685   -1.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4695    0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1704    0.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H9NO7/c10-5(9-3-7(13)14)1-4(8(15)16)2-6(11)12/h1H,2-3H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)/b4-1+

> <InChIKey>
QSABDUIYPONGTG-DAFODLJHSA-N

> <SMILES>
O=C(O)/C(=C/C(=O)NCC(O)=O)/CC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H9NO7

> <Major_Isotope_Mass>
231.037901628

> <ALogP>
-1.3556999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01737

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
trans-Aconitic acid

> <Precursor_SMILES>
OC(=O)C\C(=C/C(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+

> <Precursor_InChIKey>
GTZCVFVGUGFEME-HNQUOIGGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
174.0164

$$$$
BTM01738
  CDK     09212211122D

 16 15  0  0  0  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H9NO7/c10-5(11)1-4(2-6(12)13)8(16)9-3-7(14)15/h1H,2-3H2,(H,9,16)(H,10,11)(H,12,13)(H,14,15)/b4-1+

> <InChIKey>
XEBQUKTWCOYUEO-DAFODLJHSA-N

> <SMILES>
O=C(/C(=C/C(=O)O)/CC(=O)O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H9NO7

> <Major_Isotope_Mass>
231.037901628

> <ALogP>
-1.3556999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01738

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
trans-Aconitic acid

> <Precursor_SMILES>
OC(=O)C\C(=C/C(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+

> <Precursor_InChIKey>
GTZCVFVGUGFEME-HNQUOIGGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
174.0164

$$$$
BTM01739
  CDK     09212211122D

 41 44  0  0  1  0  0  0  0  0999 V2000
   14.3576    6.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3774    7.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6862    8.4109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0883    8.4451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7787    7.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4685    8.4792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1624    7.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8706    8.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8854   10.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5936   10.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6077   12.2671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2870   10.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2721    8.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5639    7.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9659    7.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6742    8.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679    7.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607    6.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0871    5.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2593    6.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5557    5.5741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521    7.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1015    8.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    9.9691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1992   10.7367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8177   10.7118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1077    9.9350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4184   10.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8422   12.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8573    6.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8678    7.8377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1673    8.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4577    7.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7547    8.5971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4659    6.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7674    5.5921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1477    5.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1486    4.0746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1671   10.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4660   10.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679   10.8384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 17 23  1  0  0  0  0 
  6 24  1  0  0  0  0 
 24 25  1  6  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  4 27  1  0  0  0  0 
 27 28  1  6  0  0  0 
 26 29  1  1  0  0  0 
 30 21  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
 30 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 32 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H28O15/c27-12-7-11(8-14(9-12)39-26-20(33)16(29)18(31)22(41-26)24(36)37)2-1-10-3-5-13(6-4-10)38-25-19(32)15(28)17(30)21(40-25)23(34)35/h1-9,15-22,25-33H,(H,34,35)(H,36,37)/b2-1+/t15?,16-,17?,18-,19?,20+,21?,22-,25?,26+/m0/s1

> <InChIKey>
GMVGTFWNRVSSEH-VCGGFEGCSA-N

> <SMILES>
O=C(O)[C@H]1O[C@@H](OC2=CC(O)=CC(=C2)/C=C/C3=CC=C(OC4OC(C(O)C(O)C4O)C(O)=O)C=C3)[C@H](O)[C@H]([C@@H]1O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H28O15

> <Major_Isotope_Mass>
580.142820196

> <ALogP>
-0.20819999999999964

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01739

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
trans-Resveratrol 3-O-glucuronide

> <Precursor_SMILES>
O[C@H]1[C@H](OC2=CC(\C=C\C3=CC=C(O)C=C3)=CC(O)=C2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O

> <Precursor_InChI>
InChI=1S/C20H20O9/c21-12-5-3-10(4-6-12)1-2-11-7-13(22)9-14(8-11)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1+/t15-,16-,17+,18-,20+/m0/s1

> <Precursor_InChIKey>
QWSAYEBSTMCFKY-OTPOQTMVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
404.1107

$$$$
BTM01740
  CDK     09212211122D

 41 44  0  0  1  0  0  0  0  0999 V2000
    3.8777   -0.4796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1765   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1760   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4758   -0.4804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4765    1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7861    1.7884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7812    3.2884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4797    4.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4752    5.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1737    6.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1685    7.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767    5.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8811    4.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1826    3.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845    3.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831    4.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136    3.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015    1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2654    1.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6214    1.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    0.9704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6335    3.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2896    4.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0764    1.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3760    1.7922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0743   -0.4800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7660   -1.2256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7617   -2.7256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3707   -1.2345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4650    8.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7850    7.7851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0850    8.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0850   10.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3861   10.7716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7850   10.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7900   12.2851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4650   10.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1664   10.7759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3839    7.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6831    8.5347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3837    6.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 17 23  1  0  0  0  0 
  6 24  1  0  0  0  0 
 24 25  1  6  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  4 27  1  0  0  0  0 
 27 28  1  6  0  0  0 
 26 29  1  1  0  0  0 
 30 11  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
 30 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 32 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H28O15/c27-12-5-3-10(4-6-12)1-2-11-7-13(38-25-19(32)15(28)17(30)21(40-25)23(34)35)9-14(8-11)39-26-20(33)16(29)18(31)22(41-26)24(36)37/h1-9,15-22,25-33H,(H,34,35)(H,36,37)/b2-1+/t15-,16?,17-,18?,19+,20?,21-,22?,25+,26?/m0/s1

> <InChIKey>
MTMRTWIAOLGFDM-BNVVFFTNSA-N

> <SMILES>
O=C(O)[C@H]1O[C@@H](OC2=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=CC(=C2)/C=C/C4=CC=C(O)C=C4)[C@H](O)[C@H]([C@@H]1O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H28O15

> <Major_Isotope_Mass>
580.142820196

> <ALogP>
-0.20819999999999964

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01740

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
trans-Resveratrol 3-O-glucuronide

> <Precursor_SMILES>
O[C@H]1[C@H](OC2=CC(\C=C\C3=CC=C(O)C=C3)=CC(O)=C2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O

> <Precursor_InChI>
InChI=1S/C20H20O9/c21-12-5-3-10(4-6-12)1-2-11-7-13(22)9-14(8-11)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1+/t15-,16-,17+,18-,20+/m0/s1

> <Precursor_InChIKey>
QWSAYEBSTMCFKY-OTPOQTMVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
404.1107

$$$$
BTM01741
  CDK     09212211122D

 33 35  0  0  1  0  0  0  0  0999 V2000
   16.8931    0.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5939   -0.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5937   -1.8631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2950    0.3871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9950   -0.3629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6750    0.3871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3785   -0.3674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0769    0.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0722    1.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7706    2.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7652    4.1245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4737    1.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4784    0.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7800   -0.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1818   -0.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8803    0.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838   -0.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5961   -1.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323   -2.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0238   -1.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104   -2.6872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0362   -0.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3076    0.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6750    1.8771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3764    2.6279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9950    2.6371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2950    1.8771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5960    2.6236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9999    4.1371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216   -1.9587    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6764   -0.7939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6045   -0.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 17 23  1  0  0  0  0 
  6 24  1  0  0  0  0 
 24 25  1  6  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  4 27  1  0  0  0  0 
 27 28  1  6  0  0  0 
 26 29  1  1  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  2  0  0  0  0 
 31 21  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H20O12S/c21-12-7-11(2-1-10-3-5-13(6-4-10)32-33(27,28)29)8-14(9-12)30-20-17(24)15(22)16(23)18(31-20)19(25)26/h1-9,15-18,20-24H,(H,25,26)(H,27,28,29)/b2-1+/t15-,16-,17+,18-,20+/m0/s1

> <InChIKey>
ILHZHBHFDLAYSS-OTPOQTMVSA-N

> <SMILES>
O=C(O)[C@H]1O[C@@H](OC2=CC(O)=CC(=C2)/C=C/C3=CC=C(OS(O)(=O)=O)C=C3)[C@H](O)[C@H]([C@@H]1O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H20O12S

> <Major_Isotope_Mass>
484.06754707999994

> <ALogP>
1.2011999999999985

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01741

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
trans-Resveratrol 3-O-glucuronide

> <Precursor_SMILES>
O[C@H]1[C@H](OC2=CC(\C=C\C3=CC=C(O)C=C3)=CC(O)=C2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O

> <Precursor_InChI>
InChI=1S/C20H20O9/c21-12-5-3-10(4-6-12)1-2-11-7-13(22)9-14(8-11)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1+/t15-,16-,17+,18-,20+/m0/s1

> <Precursor_InChIKey>
QWSAYEBSTMCFKY-OTPOQTMVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
404.1107

$$$$
