CHEBI:169791 - 5'-O-Desmethyl omeprazole

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 5'-O-Desmethyl omeprazole
ChEBI ID CHEBI:169791
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C16H17N3O3S
Net Charge 0
Average Mass 331.390
Monoisotopic Mass 331.09906
InChI InChI=1S/C16H17N3O3S/c1-9-7-17-14(10(2)15(9)22-3)8-23(21)16-18-12-5-4-11(20)6-13(12)19-16/h4-7,20H,8H2,1-3H3,(H,18,19)
InChIKey TWXDTVZNDQKCOS-UHFFFAOYSA-N
SMILES S(=O)(CC1=NC=C(C(OC)=C1C)C)C=2NC3=C(N2)C=CC(O)=C3
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing 5'-O-Desmethyl omeprazole (CHEBI:169791) is a benzimidazoles (CHEBI:22715)
5'-O-Desmethyl omeprazole (CHEBI:169791) is a sulfoxide (CHEBI:22063)
IUPAC Name
2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulinyl]-3H-benzimidazol-5-ol
Manual Xrefs Databases
8579886 ChemSpider
HMDB0014011 HMDB
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Registry Number Type Source
151602-49-2 CAS Registry Number ChemIDplus