CHEBI:169654 - Quercetagetin 4'-methyl ether 7-(6-(E)-caffeylglucoside)

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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 Quercetagetin 4'-methyl ether 7-(6-(E)-caffeylglucoside)
ChEBI ID CHEBI:169654
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C31H28O16
Net Charge 0
Average Mass 656.549
Monoisotopic Mass 656.13773
InChI InChI=1S/C31H28O16/c1-43-17-6-4-13(9-16(17)34)30-28(41)26(39)22-18(45-30)10-19(23(36)25(22)38)46-31-29(42)27(40)24(37)20(47-31)11-44-21(35)7-3-12-2-5-14(32)15(33)8-12/h2-10,20,24,27,29,31-34,36-38,40-42H,11H2,1H3/b7-3+/t20?,24-,27+,29?,31-/m1/s1
InChIKey VOLQPULSOMKKEF-NEEQTPNSSA-N
SMILES O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(O)C(O)=C3C(OC(=C(O)C3=O)C4=CC(O)=C(OC)C=C4)=C2)COC(=O)/C=C/C5=CC(O)=C(O)C=C5
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing Quercetagetin 4'-methyl ether 7-(6-(E)-caffeylglucoside) (CHEBI:169654) is a flavonoids (CHEBI:72544)
Quercetagetin 4'-methyl ether 7-(6-(E)-caffeylglucoside) (CHEBI:169654) is a glycoside (CHEBI:24400)
IUPAC Name
[(3S,4S,6S)-3,4,5-trihydroxy-6-[3,5,6-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Manual Xrefs Databases
24845552 ChemSpider
LMPK12112955 LIPID MAPS
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