EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:31442 - cyanidin 3-O-(6-O-malonyl-β-D-glucoside)

ChEBI IDCHEBI:31442
ChEBI Namecyanidin 3-O-(6-O-malonyl-β-D-glucoside)
Stars
ASCII Namecyanidin 3-O-(6-O-malonyl-beta-D-glucoside)
DefinitionAn anthocyanin cation consisting of cyanidin having a 6-O-malonyl-β-D-glucosyl residue attached at the 3-hydroxy position.
Last Modified29 March 2018
DownloadsMolfile
FormulaC24H23O14
Net Charge+1
Average Mass535.434
Monoisotopic Mass535.10823
SMILESO=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H22O14/c25-10-4-13(27)11-6-16(23(36-15(11)5-10)9-1-2-12(26)14(28)3-9)37-24-22(34)21(33)20(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,20-22,24,32-34H,7-8H2,(H4-,25,26,27,28,29,30)/p+1/t17-,20-,21+,22-,24-/m1/s1
InChIKeyROQLTZUOXIQBDO-JZWLZXDTSA-O
ChEBI Ontology
Outgoing Relation(s)
cyanidin 3-O-(6-O-malonyl-β-D-glucoside) (CHEBI:31442) has functional parent cyanidin cation (CHEBI:27843)
cyanidin 3-O-(6-O-malonyl-β-D-glucoside) (CHEBI:31442) is a anthocyanin cation (CHEBI:35218)
cyanidin 3-O-(6-O-malonyl-β-D-glucoside) (CHEBI:31442) is a β-D-glucoside (CHEBI:22798)
IUPAC Name 
2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl 6-O-(carboxyacetyl)-β-D-glucopyranoside
Synonyms  Source
Cyanidin-3-(6'-malonylglucoside)KEGG COMPOUND
Cyanidin 3-O-(6-O-malonyl-beta-D-glucoside)KEGG COMPOUND
Cyanidin 3-O-(6'-O-malonylglucoside)KEGG COMPOUND
Manual XrefsDatabases
C12643KEGG COMPOUND
Registry NumbersSources
Beilstein:4914838Beilstein
CAS:171828-62-9KEGG COMPOUND