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Published November 5, 2020 | Version NORMAN-SLE-S73.0.1.3
Dataset Open

S73 | METXBIODB | Metabolite Reaction Database from BioTransformer

Creators

  • 1. Corteva
  • 2. LCSB, Uni Luxembourg
  • 3. NIH/NLM/NCBI
  • 4. University of Alberta

Description

This is the collection associated with list S73 MetXBioDB Metabolite Reaction Database from BioTransformer on the NORMAN Suspect List Exchange.

https://www.norman-network.com/nds/SLE/

This dataset is extracted from the database behind BioTransformer (http://biotransformer.ca/) by Yannick Djoumbou-Feunang, David S. Wishart and colleagues, for addition to the PubChem Transformations section. Change logs and version tracking at the ECI GitLab site.

Please cite the BioTransformer article when using this set: https://jcheminf.biomedcentral.com/articles/10.1186/s13321-018-0324-5

NOTE: This deposition is work in progress ...

Change log: 13 Oct: added InChIKey file. 16 Oct: updated substances with missing CIDs and transformations. 5/11 many bug fixes finally committed, added DTXSIDs

Notes

Work in Progress ... please cite the source publication: DOI: 10.1186/s13321-016-0115-9/

Files

metxbiodb.csv

Files (3.5 MB)

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md5:23f83a75deb30d8593d566fdb5f4b792
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md5:941782cd52a899c27d09ca963791add6
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Additional details

Related works

Is supplement to
10.1186/s13321-016-0115-9/ (DOI)
http://biotransformer.ca/ (URL)
https://pubchem.ncbi.nlm.nih.gov/ (URL)