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CHEBI:178043 - Cyanidin 3-caffeoyl-p-hydroxybenzoyl sophoroside-5-glucoside

Default Structure
ChEBI IDCHEBI:178043
ChEBI NameCyanidin 3-caffeoyl-p-hydroxybenzoyl sophoroside-5-glucoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H51O26
Net Charge+1
Average Mass1055.921
Monoisotopic Mass1055.26631
SMILESO=C(/C=C/c1ccc(O)c(O)c1)OCC1OC(Oc2cc3c(OC4OC(CO)C(O)C(O)C4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)C(OC2OC(COC(=O)c3ccc(O)cc3)C(O)C(O)C2O)C(O)C1O
InChIInChI=1S/C49H50O26/c50-16-32-36(58)39(61)42(64)47(72-32)70-30-14-23(52)13-29-24(30)15-31(44(69-29)21-5-9-26(54)28(56)12-21)71-49-45(41(63)38(60)33(74-49)17-67-35(57)10-2-19-1-8-25(53)27(55)11-19)75-48-43(65)40(62)37(59)34(73-48)18-68-46(66)20-3-6-22(51)7-4-20/h1-15,32-34,36-43,45,47-50,58-65H,16-18H2,(H5-,51,52,53,54,55,56,57,66)/p+1
InChIKeyGLMCQQPCNPVXHL-UHFFFAOYSA-O
Species of MetaboliteComponentSourceComments
Ipomoea batatas (ncbitaxon:4120) Root (BTO:0001188) MetaboLights (MTBLS2956)
ChEBI Ontology
Outgoing Relation(s)
Cyanidin 3-caffeoyl-p-hydroxybenzoyl sophoroside-5-glucoside (CHEBI:178043) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name 
[6-[2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate
Manual XrefsDatabases
HMDB0035459HMDB