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

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Quercetin 3-(6'''-sinapylglucosyl)(1->2)-galactoside
ChEBI ID CHEBI:197038
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C38H40O21
Net Charge 0
Average Mass 832.717
Monoisotopic Mass 832.20621
InChI InChI=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
InChIKey OGKLOEXHEREECD-MNJFSTTPSA-N
SMILES O(C1C(O)[C@@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO)[C@@H]5OC([C@@H](O)C(O)[C@H]5O)COC(=O)/C=C/C6=CC(OC)=C(O)C(OC)=C6
Metabolite of Species Details
Cannabis sativa (NCBI:txid3483) Found in inflorescence (BTO:0000628). of strain Cannabis sativa var. DMG265 See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xrefs Databases
24844804 ChemSpider
LMPK12112077 LIPID MAPS
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