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CHEBI:169437 - O-Desmethyltramadol glucuronide

ChEBI IDCHEBI:169437
ChEBI NameO-Desmethyltramadol glucuronide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H31NO8
Net Charge0
Average Mass425.478
Monoisotopic Mass425.20497
SMILESCN(C)C[C@H]1CCCC[C@]1(O)c1cccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C21H31NO8/c1-22(2)11-13-6-3-4-9-21(13,28)12-7-5-8-14(10-12)29-20-17(25)15(23)16(24)18(30-20)19(26)27/h5,7-8,10,13,15-18,20,23-25,28H,3-4,6,9,11H2,1-2H3,(H,26,27)/t13-,15+,16+,17-,18+,20-,21+/m1/s1
InChIKeyDSBGQRZOJXSECT-VZFNFROLSA-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-Desmethyltramadol glucuronide (CHEBI:169437) is a glycoside (CHEBI:24400)
IUPAC Name 
(2S,3S,4S,5R,6S)-6-[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual XrefsDatabases
62549482ChemSpider
HMDB0060856HMDB