S73 | METXBIODB | Metabolite Reaction Database from BioTransformer
Authors/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. 22/6/2023 adjusted one CID that changed upon PubChem standardization.
Notes
Files
metxbiodb.csv
Files
(3.6 MB)
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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)