S68 | HSDBTPS | Transformation Products Extracted from HSDB Content in PubChem

This is the collection associated with list S68 HSDBTPS Transformation Products Extracted from HSDB Content in PubChem on the NORMAN Suspect List Exchange.

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

HSDBTPS is a list of metabolites / transformation products extracted from the "Metabolites/Metabolism" section from HSDB (Hazardous Substance Data Bank) in PubChem (https://pubchem.ncbi.nlm.nih.gov/source/11933). Dataset DOI: 10.5281/zenodo.3827487.

Entries automatically extracted from HSDB are manually validated to remove mismatching CIDs, and add additional CIDs not captured using the descriptions provided. Files are created with a default to not import any data until this has been checked. Please report any mismatches, despite best efforts it is possible that errors are present, all files are under version control so that entries can be corrected/updated/enhanced over time and recommitted.

Code associated with this deposit is located here: https://git-r3lab.uni.lu/eci/pubchem/-/tree/master/annotations/tps/

Updates:

16 May 2020: Added the source file (extract of all HSDB Metabolites/Metabolism entries as is from JSON file), plus an updated S68_HSDBTPS_StructInfoOnly.csv with one new structure and renamed to include S68, plus the first draft of the Transformations table. 28 May 2020: added InChIKey and DIXSID files. 11 June 2020: added updated Transformations and Structure files to contain new CIDs and resulting reactions from new PubChem registrations. Dec 23, 2022: first dataset from Emma Palm added, using her TP curation app. DTXSID file dropped.