CHEBI:192447 - Quercetin 3-(6''-ferulylglucoside)

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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''-ferulylglucoside)
ChEBI ID CHEBI:192447
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C31H28O15
Net Charge 0
Average Mass 640.550
Monoisotopic Mass 640.14282
InChI InChI=1S/C31H28O15/c1-42-20-8-13(2-5-17(20)34)3-7-23(37)43-12-22-25(38)27(40)28(41)31(45-22)46-30-26(39)24-19(36)10-15(32)11-21(24)44-29(30)14-4-6-16(33)18(35)9-14/h2-11,22,25,27-28,31-36,38,40-41H,12H2,1H3/b7-3+/t22-,25-,27+,28-,31+/m1/s1
InChIKey PSBFVXDMNYDZMV-SMTCTBLTSA-N
SMILES O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)/C=C/C5=CC(OC)=C(O)C=C5
Metabolite of Species Details
Pinus radiata (NCBI:txid3347) Found in leaf (BTO:0000713). See: MetaboLights Study
ChEBI Ontology
Outgoing Quercetin 3-(6''-ferulylglucoside) (CHEBI:192447) is a flavonoid (CHEBI:47916)
Quercetin 3-(6''-ferulylglucoside) (CHEBI:192447) is a glycoside (CHEBI:24400)
IUPAC Name
[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Manual Xrefs Databases
9290034 ChemSpider
LMPK12112145 LIPID MAPS
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