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CHEBI:197038 - Quercetin 3-(6'''-sinapylglucosyl)(1->2)-galactoside

ChEBI IDCHEBI:197038
ChEBI NameQuercetin 3-(6'''-sinapylglucosyl)(1->2)-galactoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC38H40O21
Net Charge0
Average Mass832.717
Monoisotopic Mass832.20621
SMILESCOc1cc(/C=C/C(=O)OCC2O[C@@H](OC3C(O)[C@@H](O)C(CO)O[C@H]3Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)C(O)[C@@H]2O)cc(OC)c1O
InChIInChI=1S/C38H40O21/c1-52-21-7-14(8-22(53-2)27(21)45)3-6-25(44)54-13-24-29(47)31(49)33(51)37(57-24)59-36-32(50)28(46)23(12-39)56-38(36)58-35-30(48)26-19(43)10-16(40)11-20(26)55-34(35)15-4-5-17(41)18(42)9-15/h3-11,23-24,28-29,31-33,36-43,45-47,49-51H,12-13H2,1-2H3/b6-3+/t23?,24?,28-,29+,31?,32?,33+,36?,37-,38-/m0/s1
InChIKeyOGKLOEXHEREECD-MNJFSTTPSA-N
Species of MetaboliteComponentSourceComments
Cannabis sativa (ncbitaxon:3483) inflorescence (BTO:0000628) MetaboLights (MTBLS6032) Strain: Cannabis sativa var. DMG265
ChEBI Ontology
Outgoing Relation(s)
Quercetin 3-(6'''-sinapylglucosyl)(1->2)-galactoside (CHEBI:197038) is a flavonoids (CHEBI:72544)
Quercetin 3-(6'''-sinapylglucosyl)(1->2)-galactoside (CHEBI:197038) is a glycoside (CHEBI:24400)
IUPAC Name 
[(3S,5R,6S)-6-[(2S,5R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Manual XrefsDatabases
24844804ChemSpider
LMPK12112077LIPID MAPS