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

ChEBI IDCHEBI:169654
ChEBI NameQuercetagetin 4'-methyl ether 7-(6-(E)-caffeylglucoside)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H28O16
Net Charge0
Average Mass656.549
Monoisotopic Mass656.13773
SMILESCOc1ccc(-c2oc3cc(O[C@@H]4OC(COC(=O)/C=C/c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)C4O)c(O)c(O)c3c(=O)c2O)cc1O
InChIInChI=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
InChIKeyVOLQPULSOMKKEF-NEEQTPNSSA-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)
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
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24845552ChemSpider