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CHEBI:169071 - Kaempferol 7,4'-dimethyl ether 3-(6''-(E)-p-coumarylglucoside)

ChEBI IDCHEBI:169071
ChEBI NameKaempferol 7,4'-dimethyl ether 3-(6''-(E)-p-coumarylglucoside)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H30O13
Net Charge0
Average Mass622.579
Monoisotopic Mass622.16864
SMILESCOc1ccc(-c2oc3cc(OC)cc(O)c3c(=O)c2O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)C(O)C2O)cc1
InChIInChI=1S/C32H30O13/c1-40-19-10-6-17(7-11-19)30-31(27(37)25-21(34)13-20(41-2)14-22(25)43-30)45-32-29(39)28(38)26(36)23(44-32)15-42-24(35)12-5-16-3-8-18(33)9-4-16/h3-14,23,26,28-29,32-34,36,38-39H,15H2,1-2H3/b12-5+/t23-,26-,28?,29?,32+/m1/s1
InChIKeyOENCTPINFNHOAQ-IEDGSKAXSA-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)
Kaempferol 7,4'-dimethyl ether 3-(6''-(E)-p-coumarylglucoside) (CHEBI:169071) is a flavonoid (CHEBI:47916)
Kaempferol 7,4'-dimethyl ether 3-(6''-(E)-p-coumarylglucoside) (CHEBI:169071) is a glycoside (CHEBI:24400)
IUPAC Name 
[(2R,3S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Manual XrefsDatabases
24845263ChemSpider
LMPK12112592LIPID MAPS