search

chembl / chembl_webservices_2

Source code of the ChEMBL web services.
https://www.ebi.ac.uk/chembl/ws
Other
16 stars 3 forks source link

Sodium deoxycholate structure different from PubChem/Merck #183

Open IngvarLa opened 3 years ago

IngvarLa commented 3 years ago

Think you have a bonus methyl group in Sodium deoxycholate: https://www.ebi.ac.uk/chembl/compound_report_card/CHEMBL514674/ compared with PubChem and Merck: https://pubchem.ncbi.nlm.nih.gov/substance/24894044 https://www.sigmaaldrich.com/catalog/product/sial/d6750?lang=en&region=GB The methyl group is also not there in methyl deoxycholate and Deoxycholic acid: https://www.ebi.ac.uk/chembl/compound_report_card/CHEMBL1078051/ https://www.ebi.ac.uk/chembl/compound_report_card/CHEMBL406393/

It seems that an H that is used to denote stereochemistry has become a C.

Kind Regards, Ingvar Lagerstedt