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CHEBI:191919 - Palargonidin 3-(6''-ferulylglucoside)-5-(6'''-malonylglucoside)

ChEBI IDCHEBI:191919
ChEBI NamePalargonidin 3-(6''-ferulylglucoside)-5-(6'''-malonylglucoside)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H41O21
Net Charge+1
Average Mass857.747
Monoisotopic Mass857.21348
SMILESCOc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@H](O)[C@H]5O)cc(O)cc4[o+]c3-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@H]2O)ccc1O
InChIInChI=1S/C40H40O21/c1-54-25-10-17(2-8-22(25)43)3-9-30(46)55-15-27-32(48)35(51)37(53)40(61-27)59-26-13-21-23(57-38(26)18-4-6-19(41)7-5-18)11-20(42)12-24(21)58-39-36(52)34(50)33(49)28(60-39)16-56-31(47)14-29(44)45/h2-13,27-28,32-37,39-40,48-53H,14-16H2,1H3,(H3-,41,42,43,44,45,46)/p+1/t27-,28-,32+,33+,34+,35+,36-,37-,39-,40-/m1/s1
InChIKeyZWBURTPIYLFHIK-QWSHCZFQSA-O
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) blood serum (BTO:0000133) MetaboLights (MTBLS4638)
ChEBI Ontology
Outgoing Relation(s)
Palargonidin 3-(6''-ferulylglucoside)-5-(6'''-malonylglucoside) (CHEBI:191919) is a glycoside (CHEBI:24400)
IUPAC Name 
3-oxo-3-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxychromenylium-5-yl]oxyoxan-2-yl]methoxy]propanoic acid