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CHEBI:178040 - Peonidin 3-caffeoyl sophoroside-5-glucoside

Default Structure
ChEBI IDCHEBI:178040
ChEBI NamePeonidin 3-caffeoyl sophoroside-5-glucoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC43H49O24
Net Charge+1
Average Mass949.841
Monoisotopic Mass949.26083
SMILESCOc1cc(-c2[o+]c3cc(O)cc(OC4OC(CO)C(O)C(O)C4O)c3cc2OC2OC(COC(=O)/C=C/c3ccc(O)c(O)c3)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)ccc1O
InChIInChI=1S/C43H48O24/c1-59-25-9-17(4-6-21(25)48)39-26(12-19-23(61-39)10-18(46)11-24(19)62-41-37(57)34(54)31(51)27(13-44)64-41)63-43-40(67-42-38(58)35(55)32(52)28(14-45)65-42)36(56)33(53)29(66-43)15-60-30(50)7-3-16-2-5-20(47)22(49)8-16/h2-12,27-29,31-38,40-45,51-58H,13-15H2,1H3,(H3-,46,47,48,49,50)/p+1
InChIKeyDGVPBUDMTNUREK-UHFFFAOYSA-O
Species of MetaboliteComponentSourceComments
Ipomoea batatas (ncbitaxon:4120) Root (BTO:0001188) MetaboLights (MTBLS2956)
ChEBI Ontology
Outgoing Relation(s)
Peonidin 3-caffeoyl sophoroside-5-glucoside (CHEBI:178040) is a flavonoid (CHEBI:47916)
Peonidin 3-caffeoyl sophoroside-5-glucoside (CHEBI:178040) is a glycoside (CHEBI:24400)
IUPAC Name 
[3,4-dihydroxy-6-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Manual XrefsDatabases
HMDB0040501HMDB