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CHEBI:178046 - Peonidin 3-dicaffeoyl sophoroside-5-glucoside

ChEBI IDCHEBI:178046
ChEBI NamePeonidin 3-dicaffeoyl sophoroside-5-glucoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H55O27
Net Charge+1
Average Mass1111.985
Monoisotopic Mass1111.29252
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)C=Cc3ccc(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
InChIInChI=1S/C52H54O27/c1-70-33-14-23(6-9-28(33)57)48-34(17-25-31(73-48)15-24(54)16-32(25)74-50-46(68)43(65)40(62)35(18-53)76-50)75-52-49(45(67)42(64)37(78-52)20-72-39(61)11-5-22-3-8-27(56)30(59)13-22)79-51-47(69)44(66)41(63)36(77-51)19-71-38(60)10-4-21-2-7-26(55)29(58)12-21/h2-17,35-37,40-47,49-53,62-69H,18-20H2,1H3,(H5-,54,55,56,57,58,59,60,61)/p+1/t35-,36-,37-,40-,41-,42-,43+,44+,45+,46-,47-,49-,50-,51+,52-/m1/s1
InChIKeyJKWOUUZKKXXXBN-NELIWPSSSA-O
Species of MetaboliteComponentSourceComments
Ipomoea batatas (ncbitaxon:4120) Root (BTO:0001188) MetaboLights (MTBLS2956)
ChEBI Ontology
Outgoing Relation(s)
Peonidin 3-dicaffeoyl sophoroside-5-glucoside (CHEBI:178046) is a flavonoid (CHEBI:47916)
Peonidin 3-dicaffeoyl sophoroside-5-glucoside (CHEBI:178046) 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 3-(3,4-dihydroxyphenyl)prop-2-enoate