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CHEBI:169567 - 4-Hydroxy duloxetine glucuronide

ChEBI IDCHEBI:169567
ChEBI Name4-Hydroxy duloxetine glucuronide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H27NO8S
Net Charge0
Average Mass489.546
Monoisotopic Mass489.14574
SMILESCNCC[C@H](Oc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12)c1cccs1
InChIInChI=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
InChIKeyOBIZFSZXDHWUJZ-ANUWOGMRSA-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)
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 XrefsDatabases
HMDB0060763HMDB
28516882ChemSpider
Registry NumbersSources
CAS:741693-83-4ChemIDplus