CHEBI:169112 - O-Desmethylvenlafaxine glucuronide

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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 O-Desmethylvenlafaxine glucuronide
ChEBI ID CHEBI:169112
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C20H29NO8
Net Charge 0
Average Mass 411.451
Monoisotopic Mass 411.18932
InChI InChI=1S/C20H29NO8/c21-10-13(20(27)8-2-1-3-9-20)11-4-6-12(7-5-11)28-19-16(24)14(22)15(23)17(29-19)18(25)26/h4-7,13-17,19,22-24,27H,1-3,8-10,21H2,(H,25,26)/t13?,14-,15-,16+,17-,19+/m0/s1
InChIKey VNRFTNKWISCOMJ-KUIQUDTGSA-N
SMILES OC1(C(CN)C2=CC=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2)CCCCC1
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 O-Desmethylvenlafaxine glucuronide (CHEBI:169112) is a glycoside (CHEBI:24400)
IUPAC Name
(2S,3S,4S,5R,6S)-6-[4-[2-amino-1-(1-hydroxycyclohexyl)ethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual Xrefs Databases
35031864 ChemSpider
HMDB0061172 HMDB
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