CHEBI:169567 - 4-Hydroxy duloxetine 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 4-Hydroxy duloxetine glucuronide
ChEBI ID CHEBI:169567
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C24H27NO8S
Net Charge 0
Average Mass 489.540
Monoisotopic Mass 489.14574
InChI InChI=1S/C24H27NO8S/c1-25-11-10-17(18-7-4-12-34-18)31-15-8-9-16(14-6-3-2-5-13(14)15)32-24-21(28)19(26)20(27)22(33-24)23(29)30/h2-9,12,17,19-22,24-28H,10-11H2,1H3,(H,29,30)/t17-,19-,20-,21+,22-,24+/m0/s1
InChIKey OBIZFSZXDHWUJZ-ANUWOGMRSA-N
SMILES S1C([C@@H](OC=2C=3C(C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)=CC2)=CC=CC3)CCNC)=CC=C1
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 4-Hydroxy duloxetine glucuronide (CHEBI:169567) is a glycoside (CHEBI:24400)
IUPAC Name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]naphthalen-1-yl]oxyoxane-2-carboxylic acid
Manual Xrefs Databases
28516882 ChemSpider
HMDB0060763 HMDB
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Registry Number Type Source
741693-83-4 CAS Registry Number ChemIDplus