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CHEBI:168766 - Tolmetin glucuronide

ChEBI IDCHEBI:168766
ChEBI NameTolmetin glucuronide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H23NO9
Net Charge0
Average Mass433.413
Monoisotopic Mass433.13728
SMILESCc1ccc(C(=O)c2ccc(CC(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)n2C)cc1
InChIInChI=1S/C21H23NO9/c1-10-3-5-11(6-4-10)15(24)13-8-7-12(22(13)2)9-14(23)30-21-18(27)16(25)17(26)19(31-21)20(28)29/h3-8,16-19,21,25-27H,9H2,1-2H3,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
InChIKeyMEFIGCPEYJZFFC-ZFORQUDYSA-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)
Tolmetin glucuronide (CHEBI:168766) is a glucosiduronic acid (CHEBI:24302)
IUPAC Name 
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]oxyoxane-2-carboxylic acid
Manual XrefsDatabases
137120ChemSpider
HMDB0042044HMDB
Registry NumbersSources
CAS:71595-19-2ChemIDplus