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CHEBI:197096 - Okanin 4'-O-(2''-O-caffeoyl-6''-O-acetylglucoside)

Default Structure
ChEBI IDCHEBI:197096
ChEBI NameOkanin 4'-O-(2''-O-caffeoyl-6''-O-acetylglucoside)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H30O15
Net Charge0
Average Mass654.577
Monoisotopic Mass654.15847
SMILESCC(=O)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/C32H30O15/c1-15(33)44-14-25-29(42)30(43)31(47-26(39)11-5-17-4-9-21(36)23(38)13-17)32(46-25)45-24-10-6-18(27(40)28(24)41)19(34)7-2-16-3-8-20(35)22(37)12-16/h2-13,25,29-32,35-38,40-43H,14H2,1H3/b7-2+,11-5+/t25?,29-,30+,31?,32-/m1/s1
InChIKeyIBRTYDZLUQXQRB-YZTUACKASA-N
Species of MetaboliteComponentSourceComments
Cannabis sativa (ncbitaxon:3483) inflorescence (BTO:0000628) MetaboLights (MTBLS6032) Strain: Cannabis sativa var. DMG265
ChEBI Ontology
Outgoing Relation(s)
Okanin 4'-O-(2''-O-caffeoyl-6''-O-acetylglucoside) (CHEBI:197096) is a flavonoids (CHEBI:72544)
Okanin 4'-O-(2''-O-caffeoyl-6''-O-acetylglucoside) (CHEBI:197096) is a glycoside (CHEBI:24400)
IUPAC Name 
[(2S,4S,5S)-6-(acetyloxymethyl)-2-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-4,5-dihydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Manual XrefsDatabases
24845938ChemSpider
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