CHEBI:31799 - malvidin 3-O-β-D-glucoside

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name malvidin 3-O-β-D-glucoside
ChEBI ID CHEBI:31799
ChEBI ASCII Name malvidin 3-O-beta-D-glucoside
Definition An anthocyanin cation consisting of malvidin having a β-D-glucosyl residue attached at the 3-hydroxy position.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information ChemicalBook:CB94187575, ZINC000004102356
Download Molfile XML SDF
Formula C23H25O12
Net Charge +1
Average Mass 493.43740
Monoisotopic Mass 493.13405
InChI InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19-,20+,21-,23-/m1/s1
InChIKey PXUQTDZNOHRWLI-OXUVVOBNSA-O
SMILES COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing malvidin 3-O-β-D-glucoside (CHEBI:31799) has functional parent malvidin (CHEBI:6674)
malvidin 3-O-β-D-glucoside (CHEBI:31799) has role metabolite (CHEBI:25212)
malvidin 3-O-β-D-glucoside (CHEBI:31799) is a β-D-glucoside (CHEBI:22798)
malvidin 3-O-β-D-glucoside (CHEBI:31799) is a anthocyanin cation (CHEBI:35218)
malvidin 3-O-β-D-glucoside (CHEBI:31799) is a aromatic ether (CHEBI:35618)
malvidin 3-O-β-D-glucoside (CHEBI:31799) is conjugate acid of malvidin 3-O-β-D-glucoside betaine (CHEBI:144782)
Incoming malvidin 3-O-β-D-glucoside betaine (CHEBI:144782) is conjugate base of malvidin 3-O-β-D-glucoside (CHEBI:31799)
IUPAC Name
5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenium-3-yl β-D-glucopyranoside
Synonyms Sources
Enin KEGG COMPOUND
Malvidin 3-O-glucoside KEGG COMPOUND
Malvidin-3-glucoside KEGG COMPOUND
Manual Xrefs Databases
C00006735 KNApSAcK
C12140 KEGG COMPOUND
HMDB0030777 HMDB
LMPK12010372 LIPID MAPS
View more database links
Registry Numbers Types Sources
1696096 Reaxys Registry Number Reaxys
18470-06-9 CAS Registry Number KEGG COMPOUND
7228-78-6 CAS Registry Number KEGG COMPOUND
Last Modified
28 July 2014