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CHEBI:169324 - Flurbiprofen glucuronide

ChEBI IDCHEBI:169324
ChEBI NameFlurbiprofen glucuronide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H21FO8
Net Charge0
Average Mass420.389
Monoisotopic Mass420.12205
SMILESCC(C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C21H21FO8/c1-10(12-7-8-13(14(22)9-12)11-5-3-2-4-6-11)20(28)30-21-17(25)15(23)16(24)18(29-21)19(26)27/h2-10,15-18,21,23-25H,1H3,(H,26,27)/t10?,15-,16-,17+,18-,21-/m0/s1
InChIKeyPLPQBSOCUVSKTP-DHOLTFTNSA-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)
Flurbiprofen glucuronide (CHEBI:169324) is a glucosiduronic acid (CHEBI:24302)
IUPAC Name 
(2S,3S,4S,5R,6S)-6-[2-(3-luoro-4-phenylphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual XrefsDatabases
62917133ChemSpider