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CHEBI:169012 - Okanin 4-methyl ether 4'-O-(2''-O-caffeoyl-6''-O-acetylglucoside)

ChEBI IDCHEBI:169012
ChEBI NameOkanin 4-methyl ether 4'-O-(2''-O-caffeoyl-6''-O-acetylglucoside)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H32O15
Net Charge0
Average Mass668.604
Monoisotopic Mass668.17412
SMILESCOc1ccc(/C=C/C(=O)c2ccc(O[C@@H]3OC(COC(C)=O)[C@@H](O)[C@H](O)C3OC(=O)/C=C/c3ccc(O)c(O)c3)c(O)c2O)cc1O
InChIInChI=1S/C33H32O15/c1-16(34)45-15-26-30(42)31(43)32(48-27(39)12-6-18-4-9-21(36)22(37)13-18)33(47-26)46-25-11-7-19(28(40)29(25)41)20(35)8-3-17-5-10-24(44-2)23(38)14-17/h3-14,26,30-33,36-38,40-43H,15H2,1-2H3/b8-3+,12-6+/t26?,30-,31+,32?,33-/m1/s1
InChIKeyCXLJITRXRSNEQL-VHNCEHAZSA-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-methyl ether 4'-O-(2''-O-caffeoyl-6''-O-acetylglucoside) (CHEBI:169012) is a flavonoids (CHEBI:72544)
Okanin 4-methyl ether 4'-O-(2''-O-caffeoyl-6''-O-acetylglucoside) (CHEBI:169012) is a glycoside (CHEBI:24400)
IUPAC Name 
[(2S,4S,5S)-6-(acetyloxymethyl)-2-[2,3-dihydroxy-4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]-4,5-dihydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Manual XrefsDatabases
24845941ChemSpider
LMPK12120179LIPID MAPS