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CHEBI:168295 - Okanin 4'-O-(2''-O-caffeoyl-6''-O-p-coumaroylglucoside)

ChEBI IDCHEBI:168295
ChEBI NameOkanin 4'-O-(2''-O-caffeoyl-6''-O-p-coumaroylglucoside)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H34O16
Net Charge0
Average Mass758.685
Monoisotopic Mass758.18469
SMILESO=C(/C=C/c1ccc(O)cc1)OCC1O[C@@H](Oc2ccc(C(=O)/C=C/c3ccc(O)c(O)c3)c(O)c2O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C39H34O16/c40-23-8-1-20(2-9-23)6-15-32(46)52-19-31-36(50)37(51)38(55-33(47)16-7-22-5-13-27(43)29(45)18-22)39(54-31)53-30-14-10-24(34(48)35(30)49)25(41)11-3-21-4-12-26(42)28(44)17-21/h1-18,31,36-40,42-45,48-51H,19H2/b11-3+,15-6+,16-7+/t31?,36-,37+,38?,39-/m1/s1
InChIKeyVZXQHTJVWMHMSB-FDEGCAQZSA-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)
Okanin 4'-O-(2''-O-caffeoyl-6''-O-p-coumaroylglucoside) (CHEBI:168295) is a flavonoids (CHEBI:72544)
Okanin 4'-O-(2''-O-caffeoyl-6''-O-p-coumaroylglucoside) (CHEBI:168295) is a glycoside (CHEBI:24400)
IUPAC Name 
[(3S,4S,6S)-6-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
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