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CHEBI:168829 - Quercetin 3-(3'',6''-diacetylgalactoside)

ChEBI IDCHEBI:168829
ChEBI NameQuercetin 3-(3'',6''-diacetylgalactoside)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H24O14
Net Charge0
Average Mass548.453
Monoisotopic Mass548.11661
SMILESCC(=O)OCC1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(OC(C)=O)[C@H]1O
InChIInChI=1S/C25H24O14/c1-9(26)35-8-17-19(32)23(36-10(2)27)21(34)25(38-17)39-24-20(33)18-15(31)6-12(28)7-16(18)37-22(24)11-3-4-13(29)14(30)5-11/h3-7,17,19,21,23,25,28-32,34H,8H2,1-2H3/t17?,19-,21?,23?,25-/m0/s1
InChIKeyBLCDUEDQDVPFKV-BHUKVANISA-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-(3'',6''-diacetylgalactoside) (CHEBI:168829) is a flavonoids (CHEBI:72544)
Quercetin 3-(3'',6''-diacetylgalactoside) (CHEBI:168829) is a glycoside (CHEBI:24400)
IUPAC Name 
[(3S,6S)-4-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl acetate
Manual XrefsDatabases
LMPK12112074LIPID MAPS
24844801ChemSpider