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CHEBI:185309 - Apigenin 7-(2''-acetyl-6''-methylglucuronide)

ChEBI IDCHEBI:185309
ChEBI NameApigenin 7-(2''-acetyl-6''-methylglucuronide)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H22O12
Net Charge0
Average Mass502.428
Monoisotopic Mass502.11113
SMILESCOC(=O)C1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)C(OC(C)=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H22O12/c1-10(25)33-22-20(30)19(29)21(23(31)32-2)36-24(22)34-13-7-14(27)18-15(28)9-16(35-17(18)8-13)11-3-5-12(26)6-4-11/h3-9,19-22,24,26-27,29-30H,1-2H3/t19-,20-,21?,22?,24+/m0/s1
InChIKeyUIAVWDXUPQFAJB-FZCUMBRGSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Apigenin 7-(2''-acetyl-6''-methylglucuronide) (CHEBI:185309) is a flavonoids (CHEBI:72544)
Apigenin 7-(2''-acetyl-6''-methylglucuronide) (CHEBI:185309) is a glucosiduronic acid (CHEBI:24302)
IUPAC Name 
methyl (3S,4S,6S)-5-acetyloxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylate
Manual XrefsDatabases
24843430ChemSpider
LMPK12110376LIPID MAPS