CHEBI:169437 - O-Desmethyltramadol 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-Desmethyltramadol glucuronide
ChEBI ID CHEBI:169437
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C21H31NO8
Net Charge 0
Average Mass 425.478
Monoisotopic Mass 425.20497
InChI InChI=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
InChIKey DSBGQRZOJXSECT-VZFNFROLSA-N
SMILES O[C@]1([C@H](CCCC1)CN(C)C)C2=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=CC=C2
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-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 Xrefs Databases
62549482 ChemSpider
HMDB0060856 HMDB
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