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CHEBI:168686 - Quercetin 3-(6''-acetylglucoside)

ChEBI IDCHEBI:168686
ChEBI NameQuercetin 3-(6''-acetylglucoside)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC23H22O13
Net Charge0
Average Mass506.416
Monoisotopic Mass506.10604
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)[C@@H]1O
InChIInChI=1S/C23H22O13/c1-8(24)33-7-15-17(29)19(31)20(32)23(35-15)36-22-18(30)16-13(28)5-10(25)6-14(16)34-21(22)9-2-3-11(26)12(27)4-9/h2-6,15,17,19-20,23,25-29,31-32H,7H2,1H3/t15-,17-,19?,20?,23+/m1/s1
InChIKeyIGLUNMMNDNWZOA-CHUITGBKSA-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)
Quercetin 3-(6''-acetylglucoside) (CHEBI:168686) is a flavonoids (CHEBI:72544)
Quercetin 3-(6''-acetylglucoside) (CHEBI:168686) is a glycoside (CHEBI:24400)
IUPAC Name 
[(2R,3S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Manual XrefsDatabases
LMPK12112138LIPID MAPS
24844864ChemSpider