formononetin 7-O-glucoside-6''-O-malonate (CHEBI:80389)

EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:80389 - formononetin 7-O-glucoside-6''-O-malonate

Take structure to advanced search

ChEBI ID	CHEBI:80389
ChEBI Name	formononetin 7-O-glucoside-6''-O-malonate
Stars
ASCII Name	formononetin 7-O-glucoside-6''-O-malonate
Definition	A glycosyloxyisoflavone that is formononetin attached to a 6-O-(carboxyacetyl)-β-D-glucopyranosyl residue at position 7 via a glycosidic linkage.
Last Modified	17 November 2016
Downloads	Molfile

Formula	C25H24O12
Net Charge	0
Average Mass	516.455
Monoisotopic Mass	516.12678
SMILES	COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1
InChI	InChI=1S/C25H24O12/c1-33-13-4-2-12(3-5-13)16-10-34-17-8-14(6-7-15(17)21(16)29)36-25-24(32)23(31)22(30)18(37-25)11-35-20(28)9-19(26)27/h2-8,10,18,22-25,30-32H,9,11H2,1H3,(H,26,27)/t18-,22-,23+,24-,25-/m1/s1
InChIKey	RDTAGQKYPGLCBK-GOZZSVHWSA-N

Species of Metabolite	Component	Source	Comments
Medicago sativa (ncbitaxon:3879)	-	PubMed (12232319)

Roles Classification

Biological Role:

plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.

ChEBI Ontology

Outgoing Relation(s)
	formononetin 7-O-glucoside-6''-O-malonate (CHEBI:80389) has functional parent formononetin (CHEBI:18088)
	formononetin 7-O-glucoside-6''-O-malonate (CHEBI:80389) has role plant metabolite (CHEBI:76924)
	formononetin 7-O-glucoside-6''-O-malonate (CHEBI:80389) is a 4'-methoxyisoflavones (CHEBI:133959)
	formononetin 7-O-glucoside-6''-O-malonate (CHEBI:80389) is a glycosyloxyisoflavone (CHEBI:74630)
	formononetin 7-O-glucoside-6''-O-malonate (CHEBI:80389) is a malonate ester (CHEBI:38083)
	formononetin 7-O-glucoside-6''-O-malonate (CHEBI:80389) is a monosaccharide derivative (CHEBI:63367)

IUPAC Names
3-(4-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-(carboxyacetyl)-β-D-glucopyranoside
7-hydroxy-4'-methoxyisoflavone 7-O-β-(6'-O-malonylglucoside)

Manual Xrefs	Databases
C16222	KEGG COMPOUND
C00010083	KNApSAcK
LMPK12050020	LIPID MAPS
HMDB0029493	HMDB

Registry Numbers	Sources
Reaxys:7156324	Reaxys

Citations