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Sign upExternal report: issues with conflicting stereochemistry in identifiers #70
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schymane commentedMay 19, 2019
Copy-paste from email received; @meier-rene are you able to follow-up? Thx!
Comparing data from different databases, I found some discrépancies between your data. For the mentioned entry of your database (https://massbank.eu/MassBank/RecordDisplay.jsp?id=OUF00136), the chemical structure indicates that the configuration of the double bond is not defined. This configuration is defined in other databases as InChIKey CWVRJTMFETXNAD-NCZKRNLISA-N:
See:
PubChem: https://pubchem.ncbi.nlm.nih.gov/compound/9476
ChEBI: https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:95271
ChEMBL: https://www.ebi.ac.uk/chembl/compound_report_card/CHEMBL3186431/
EPA: https://comptox.epa.gov/dashboard/dsstoxdb/results?search=DTXSID3024786
Could you check please if the definition of your entry is correct and if the chemical structure is the correct one of if the structural identifiers are wrong ?
The problem is the same for other entries like FIO00619, JP000136, FIO00623... where the chemical structure is not correct compared to the stereoconfiguration at the origin of InChIKey CWVRJTMFETXNAD-JUHZACGLSA-N. This InChIKey requires the definition of the 4 chiral carbons on the ring. Please see:
ChEBI: https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16112
CHEMBL: https://www.ebi.ac.uk/chembl/compound_report_card/CHEMBL284616/