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CHEBI:169906 - Chrysoeriol 7-(3'',6''-di-(E)-p-coumaroylglucoside)

ChEBI IDCHEBI:169906
ChEBI NameChrysoeriol 7-(3'',6''-di-(E)-p-coumaroylglucoside)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H34O15
Net Charge0
Average Mass754.697
Monoisotopic Mass754.18977
SMILESCOc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4OC(COC(=O)/C=C/c5ccc(O)cc5)[C@@H](O)[C@H](OC(=O)/C=C/c5ccc(O)cc5)C4O)cc3o2)ccc1O
InChIInChI=1S/C40H34O15/c1-50-31-16-23(8-13-27(31)43)30-19-29(45)36-28(44)17-26(18-32(36)53-30)52-40-38(49)39(55-35(47)15-7-22-4-11-25(42)12-5-22)37(48)33(54-40)20-51-34(46)14-6-21-2-9-24(41)10-3-21/h2-19,33,37-44,48-49H,20H2,1H3/b14-6+,15-7+/t33?,37-,38?,39+,40-/m1/s1
InChIKeyYPLRCGKIMLXRLI-TVXZPBIFSA-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)
Chrysoeriol 7-(3'',6''-di-(E)-p-coumaroylglucoside) (CHEBI:169906) is a flavonoids (CHEBI:72544)
Chrysoeriol 7-(3'',6''-di-(E)-p-coumaroylglucoside) (CHEBI:169906) is a glycoside (CHEBI:24400)
IUPAC Name 
[(3R,4S,6S)-3,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Manual XrefsDatabases
LMPK12110792LIPID MAPS
24843815ChemSpider