EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:178038 - Cyanidin 3-caffeoyl sophoroside-5-glucoside

ChEBI IDCHEBI:178038
ChEBI NameCyanidin 3-caffeoyl sophoroside-5-glucoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H47O24
Net Charge+1
Average Mass935.814
Monoisotopic Mass935.24518
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(CO)C(O)C(O)C2O)C(O)C1O
InChIInChI=1S/C42H46O24/c43-12-26-30(51)33(54)36(57)40(63-26)61-24-10-17(45)9-23-18(24)11-25(38(60-23)16-3-5-20(47)22(49)8-16)62-42-39(66-41-37(58)34(55)31(52)27(13-44)64-41)35(56)32(53)28(65-42)14-59-29(50)6-2-15-1-4-19(46)21(48)7-15/h1-11,26-28,30-37,39-44,51-58H,12-14H2,(H4-,45,46,47,48,49,50)/p+1
InChIKeyOUIUOTNTXCBQGM-UHFFFAOYSA-O
Species of MetaboliteComponentSourceComments
Ipomoea batatas (ncbitaxon:4120) Root (BTO:0001188) MetaboLights (MTBLS2956)
ChEBI Ontology
Outgoing Relation(s)
Cyanidin 3-caffeoyl sophoroside-5-glucoside (CHEBI:178038) is a flavonoid (CHEBI:47916)
Cyanidin 3-caffeoyl sophoroside-5-glucoside (CHEBI:178038) is a glycoside (CHEBI:24400)
IUPAC Name 
[6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Manual XrefsDatabases
HMDB0031611HMDB