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CHEBI:169112 - O-Desmethylvenlafaxine glucuronide

Default Structure
ChEBI IDCHEBI:169112
ChEBI NameO-Desmethylvenlafaxine glucuronide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H29NO8
Net Charge0
Average Mass411.451
Monoisotopic Mass411.18932
SMILESNCC(c1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1)C1(O)CCCCC1
InChIInChI=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
InChIKeyVNRFTNKWISCOMJ-KUIQUDTGSA-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)
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 XrefsDatabases
35031864ChemSpider
HMDB0061172HMDB