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CHEBI:169791 - 5'-O-Desmethyl omeprazole

ChEBI IDCHEBI:169791
ChEBI Name5'-O-Desmethyl omeprazole
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC16H17N3O3S
Net Charge0
Average Mass331.397
Monoisotopic Mass331.09906
SMILESCOc1c(C)cnc(CS(=O)c2nc3ccc(O)cc3n2)c1C
InChIInChI=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)
InChIKeyTWXDTVZNDQKCOS-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
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 XrefsDatabases
HMDB0014011HMDB
8579886ChemSpider
Registry NumbersSources
CAS:151602-49-2ChemIDplus