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CHEBI:75721 - kaempferol 3-O-glucuronide

ChEBI IDCHEBI:75721
ChEBI Namekaempferol 3-O-glucuronide
Stars
ASCII Namekaempferol 3-O-glucuronide
DefinitionA kaempferol O-glucuronide that is kaempferol with a β-D-glucosiduronic acid residue attached at the 3-position.
Last Modified23 October 2015
Submittermwilliams
DownloadsMolfile
FormulaC21H18O12
Net Charge0
Average Mass462.363
Monoisotopic Mass462.07983
SMILESO=C(O)[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)/t14-,15-,16+,19-,21+/m0/s1
InChIKeyFNTJVYCFNVUBOL-ZUGPOPFOSA-N
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
kaempferol 3-O-glucuronide (CHEBI:75721) has role metabolite (CHEBI:25212)
kaempferol 3-O-glucuronide (CHEBI:75721) is a kaempferol O-glucuronide (CHEBI:75720)
kaempferol 3-O-glucuronide (CHEBI:75721) is a trihydroxyflavone (CHEBI:27116)
IUPAC Name 
5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl β-D-glucopyranosiduronic acid
Synonyms  Source
kaempferol 3-O-β-D-glucoronopyranosideChEBI
kaempferol 3-O-β-D-glucopyranosiduronic acidChEBI
Kaempferol 3-glucuronideLIPID MAPS
Manual XrefsDatabases
LMPK12111843LIPID MAPS
Registry NumbersSources
Reaxys:1277549Reaxys