malvidin 3-O-beta-D-glucoside (CHEBI:31799)

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

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ChEBI ID	CHEBI:31799
ChEBI Name	malvidin 3-O-β-D-glucoside
Stars
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.
Last Modified	28 July 2014
Downloads	Molfile

Formula	C23H25O12
Net Charge	+1
Average Mass	493.441
Monoisotopic Mass	493.13405
SMILES	COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O
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

Roles Classification

Biological Role:

metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.

ChEBI Ontology

Outgoing Relation(s)
	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 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 a β-D-glucoside (CHEBI:22798)
	malvidin 3-O-β-D-glucoside (CHEBI:31799) is conjugate acid of malvidin 3-O-β-D-glucoside betaine (CHEBI:144782)
Incoming Relation(s)
Incoming Relation(s)	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	Source
Malvidin 3-O-glucoside	KEGG COMPOUND
Enin	KEGG COMPOUND
Malvidin-3-glucoside	KEGG COMPOUND

Manual Xrefs	Databases
C12140	KEGG COMPOUND
HMDB0030777	HMDB
LMPK12010372	LIPID MAPS
C00006735	KNApSAcK

Registry Numbers	Sources
Reaxys:1696096	Reaxys
CAS:7228-78-6	KEGG COMPOUND
CAS:18470-06-9	KEGG COMPOUND