EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:80371 - malonyldaidzin

ChEBI IDCHEBI:80371
ChEBI Namemalonyldaidzin
Stars
DefinitionA glycosyloxyisoflavone that is daidzein substituted by a 6-O-(carboxyacetyl)-β-D-glucopyranosyl residue at position 7 via a glycosidic linkage.
Last Modified24 June 2015
DownloadsMolfile
FormulaC24H22O12
Net Charge0
Average Mass502.428
Monoisotopic Mass502.11113
SMILESO=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H22O12/c25-12-3-1-11(2-4-12)15-9-33-16-7-13(5-6-14(16)20(15)29)35-24-23(32)22(31)21(30)17(36-24)10-34-19(28)8-18(26)27/h1-7,9,17,21-25,30-32H,8,10H2,(H,26,27)/t17-,21-,22+,23-,24-/m1/s1
InChIKeyMTXMHWSVSZKYBT-ASDZUOGYSA-N
Species of MetaboliteComponentSourceComments
Glycine max (ncbitaxon:3847) - PubMed (25053043)
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)
malonyldaidzin (CHEBI:80371) has functional parent daidzein 7-O-β-D-glucoside (CHEBI:42202)
malonyldaidzin (CHEBI:80371) has role plant metabolite (CHEBI:76924)
malonyldaidzin (CHEBI:80371) is a glycosyloxyisoflavone (CHEBI:74630)
malonyldaidzin (CHEBI:80371) is a hydroxyisoflavone (CHEBI:38755)
malonyldaidzin (CHEBI:80371) is a malonate ester (CHEBI:38083)
malonyldaidzin (CHEBI:80371) is a monosaccharide derivative (CHEBI:63367)
IUPAC Name 
3-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-(carboxyacetyl)-β-D-glucopyranoside
Manual XrefsDatabases
C16191KEGG COMPOUND
HMDB0041263HMDB
Registry NumbersSources
Reaxys:4895660Reaxys
Citations