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CHEBI:192443 - Peonidin 3-(6''-caffeylgucoside)

ChEBI IDCHEBI:192443
ChEBI NamePeonidin 3-(6''-caffeylgucoside)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H29O14
Net Charge+1
Average Mass625.559
Monoisotopic Mass625.15518
SMILESCOc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2OC(COC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H](O)C(O)C2O)ccc1O
InChIInChI=1S/C31H28O14/c1-41-23-9-15(4-6-19(23)34)30-24(12-17-20(35)10-16(32)11-22(17)43-30)44-31-29(40)28(39)27(38)25(45-31)13-42-26(37)7-3-14-2-5-18(33)21(36)8-14/h2-12,25,27-29,31,38-40H,13H2,1H3,(H4-,32,33,34,35,36,37)/p+1/t25?,27-,28?,29?,31-/m1/s1
InChIKeyHAJIFDLIYRCSKS-KHEPWEFFSA-O
Species of MetaboliteComponentSourceComments
Pinus radiata (ncbitaxon:3347) leaf (BTO:0000713) MetaboLights (MTBLS4567)
ChEBI Ontology
Outgoing Relation(s)
Peonidin 3-(6''-caffeylgucoside) (CHEBI:192443) is a flavonoids (CHEBI:72544)
Peonidin 3-(6''-caffeylgucoside) (CHEBI:192443) is a glycoside (CHEBI:24400)
IUPAC Name 
[(3S,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Manual XrefsDatabases
LMPK12010245LIPID MAPS
24842292ChemSpider