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CHEBI:178047 - Peonidin 3-caffeoyl-p-hydroxybenzoyl sophoroside-5-glucoside

ChEBI IDCHEBI:178047
ChEBI NamePeonidin 3-caffeoyl-p-hydroxybenzoyl sophoroside-5-glucoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC50H53O26
Net Charge+1
Average Mass1069.948
Monoisotopic Mass1069.28196
SMILESCOc1cc(-c2[o+]c3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](COC(=O)C=Cc3ccc(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](COC(=O)c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
InChIInChI=1S/C50H52O26/c1-67-31-13-22(6-10-27(31)55)45-32(16-25-29(70-45)14-24(53)15-30(25)71-48-43(64)40(61)37(58)33(17-51)73-48)72-50-46(42(63)39(60)34(75-50)18-68-36(57)11-3-20-2-9-26(54)28(56)12-20)76-49-44(65)41(62)38(59)35(74-49)19-69-47(66)21-4-7-23(52)8-5-21/h2-16,33-35,37-44,46,48-51,58-65H,17-19H2,1H3,(H4-,52,53,54,55,56,57,66)/p+1/t33-,34-,35-,37-,38-,39-,40+,41+,42+,43-,44-,46-,48-,49+,50-/m1/s1
InChIKeyDYZALFMOLIKHGK-DIIXACDFSA-O
Species of MetaboliteComponentSourceComments
Ipomoea batatas (ncbitaxon:4120) Root (BTO:0001188) MetaboLights (MTBLS2956)
ChEBI Ontology
Outgoing Relation(s)
Peonidin 3-caffeoyl-p-hydroxybenzoyl sophoroside-5-glucoside (CHEBI:178047) is a flavonoid (CHEBI:47916)
Peonidin 3-caffeoyl-p-hydroxybenzoyl sophoroside-5-glucoside (CHEBI:178047) is a glycoside (CHEBI:24400)
IUPAC Name 
[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-4,5-dihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate