| Common Name |
Formononetin 7-(6-malonylglucoside)
| Description |
Formononetin 7-(6-malonylglucoside) is found in chickpea. Formononetin 7-(6-malonylglucoside) is isolated from leaves of Trifolium pratense (red clover) Formononetin 7-(6-malonylglucoside) belongs to the family of Flavonoid O-Glycosides. These are compounds containing a carbohydrate moiety which is o-glycosidically linked to one of the flavonoid backbones (2-phenylchromen-4-one, 3-phenylchromen-4-one or 4-phenylcoumarin).
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29493 (Formononetin 7-(6''-malonylglucoside))
| Synonyms |
| Value |
Source |
Formononetin 7-O-(6''-malonylglucoside)HMDB
Formononetin 7-O-glucoside-6''-malonateHMDB
| Chemical Formlia |
C25H24O12
| Average Molecliar Weight |
516.4509
| Monoisotopic Molecliar Weight |
516.126776232
| IUPAC Name |
3-oxo-3-[(3,4,5-trihydroxy-6-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid
| Traditional Name |
3-oxo-3-[(3,4,5-trihydroxy-6-{[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid
| CAS Registry Number |
34232-16-1
| SMILES |
COC1=CC=C(C=C1)C1=COC2=CC(OC3OC(COC(=O)CC(O)=O)C(O)C(O)C3O)=CC=C2C1=O
| InChI Identifier |
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)
| InChI Key |
RDTAGQKYPGLCBK-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Phenylpropanoids and polyketides
| Sub Class |
Isoflavonoids
| Direct Parent |
Isoflavonoid O-glycosides
| Alternative Parents |
4-O-methylisoflavones
Isoflavones
Phenolic glycosides
O-glycosyl compounds
Chromones
Phenoxy compounds
Anisoles
Methoxybenzenes
Pyranones and derivatives
Alkyl aryl ethers
1,3-dicarbonyl compounds
Oxanes
Monosaccharides
Dicarboxylic acids and derivatives
Heteroaromatic compounds
Secondary alcohols
Carboxylic acid esters
Polyols
Oxacyclic compounds
Acetals
Carboxylic acids
Organic oxides
Hydrocarbon derivatives
| Substituents |
Isoflavonoid o-glycoside
Isoflavonoid-7-o-glycoside
4p-o-methylisoflavone
Isoflavone
Phenolic glycoside
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Pyranone
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
1,3-dicarbonyl compound
Monosaccharide
Pyran
Oxane
Heteroaromatic compound
Carboxylic acid ester
Secondary alcohol
Polyol
Organoheterocyclic compound
Ether
Acetal
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Alcohol
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound
| Molecliar Framework |
Aromatic heteropolycyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Cytoplasm
Extracellliar
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.27 mg/mLALOGPS
logP0.97ALOGPS
logP0.94ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)3.38ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area178.28 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity121.82 m3·mol-1ChemAxon
Polarizability50.39 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Cytoplasm
Extracellliar
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000626
| KNApSAcK ID |
C00010083
| Chemspider ID |
Not Available
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29493
| Metagene Link |
HMDB29493
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: SMER28
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 10598036
