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CHEBI:31965 - pelargonidin 3-O-(6-O-malonyl-β-D-glucoside)

ChEBI IDCHEBI:31965
ChEBI Namepelargonidin 3-O-(6-O-malonyl-β-D-glucoside)
Stars
ASCII Namepelargonidin 3-O-(6-O-malonyl-beta-D-glucoside)
DefinitionAn anthocyanin cation consisting of pelargonidin having a 6-O-malonyl-β-D-glucosyl residue attached at the 3-hydroxy position.
Last Modified28 July 2014
DownloadsMolfile
FormulaC24H23O13
Net Charge+1
Average Mass519.435
Monoisotopic Mass519.11332
SMILESO=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)23-16(7-13-14(27)5-12(26)6-15(13)35-23)36-24-22(33)21(32)20(31)17(37-24)9-34-19(30)8-18(28)29/h1-7,17,20-22,24,31-33H,8-9H2,(H3-,25,26,27,28,29)/p+1/t17-,20-,21+,22-,24-/m1/s1
InChIKeyXLZUBCUKXQFBKB-JZWLZXDTSA-O
ChEBI Ontology
Outgoing Relation(s)
pelargonidin 3-O-(6-O-malonyl-β-D-glucoside) (CHEBI:31965) has functional parent pelargonidin (CHEBI:25863)
pelargonidin 3-O-(6-O-malonyl-β-D-glucoside) (CHEBI:31965) is a anthocyanin cation (CHEBI:35218)
pelargonidin 3-O-(6-O-malonyl-β-D-glucoside) (CHEBI:31965) is a β-D-glucoside (CHEBI:22798)
IUPAC Name 
5,7-dihydroxy-2-(4-hydroxyphenyl)chromenium-3-yl 6-O-(carboxyacetyl)-β-D-glucopyranoside
Synonym  Source
Pelargonidin 3-O-(6-O-malonyl-beta-D-glucoside)KEGG COMPOUND
Manual XrefsDatabases
C12642KEGG COMPOUND
C00006755KNApSAcK
Registry NumbersSources
Beilstein:4914695Beilstein
CAS:165070-68-8KEGG COMPOUND