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CHEBI:168661 - 3-Caffeoylpelargonidin 5-glucoside

ChEBI IDCHEBI:168661
ChEBI Name3-Caffeoylpelargonidin 5-glucoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H27O13
Net Charge+1
Average Mass595.533
Monoisotopic Mass595.14462
SMILESO=C(/C=C/c1ccc(O)c(O)c1)Oc1cc2c(OC3OC(CO)C(O)C(O)C3O)cc(O)cc2[o+]c1-c1ccc(O)cc1
InChIInChI=1S/C30H26O13/c31-13-24-26(37)27(38)28(39)30(43-24)42-22-11-17(33)10-21-18(22)12-23(29(41-21)15-3-5-16(32)6-4-15)40-25(36)8-2-14-1-7-19(34)20(35)9-14/h1-12,24,26-28,30-31,37-39H,13H2,(H3-,32,33,34,35,36)/p+1
InChIKeyKYTVPWHUQGWZRC-UHFFFAOYSA-O
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
3-Caffeoylpelargonidin 5-glucoside (CHEBI:168661) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name 
[7-hydroxy-2-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Manual XrefsDatabases
HMDB0038087HMDB