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CHEBI:80374 - malonylglycitin

ChEBI IDCHEBI:80374
ChEBI Namemalonylglycitin
Stars
DefinitionA glycosyloxyisoflavone that is glycitin substituted by a malonyl group at position 6''.
Last Modified24 June 2015
DownloadsMolfile
FormulaC25H24O13
Net Charge0
Average Mass532.454
Monoisotopic Mass532.12169
SMILESCOc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H24O13/c1-34-16-6-13-15(35-9-14(21(13)30)11-2-4-12(26)5-3-11)7-17(16)37-25-24(33)23(32)22(31)18(38-25)10-36-20(29)8-19(27)28/h2-7,9,18,22-26,31-33H,8,10H2,1H3,(H,27,28)/t18-,22-,23+,24-,25-/m1/s1
InChIKeyOWMHCYFEIJPHFB-GOZZSVHWSA-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)
malonylglycitin (CHEBI:80374) has functional parent glycitin (CHEBI:80373)
malonylglycitin (CHEBI:80374) has role plant metabolite (CHEBI:76924)
malonylglycitin (CHEBI:80374) is a glycosyloxyisoflavone (CHEBI:74630)
malonylglycitin (CHEBI:80374) is a hydroxyisoflavone (CHEBI:38755)
malonylglycitin (CHEBI:80374) is a malonate ester (CHEBI:38083)
malonylglycitin (CHEBI:80374) is a methoxyisoflavone (CHEBI:38756)
malonylglycitin (CHEBI:80374) is a monosaccharide derivative (CHEBI:63367)
IUPAC Name 
3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-1-benzopyran-7-yl 6-O-(carboxyacetyl)-β-D-glucopyranoside
Synonym  Source
6''-O-malonylglycitinHMDB
Manual XrefsDatabases
C16197KEGG COMPOUND
HMDB0039323HMDB
Registry NumbersSources
Reaxys:4896907Reaxys
CAS:137705-39-6ChemIDplus
Citations