Formononetin 7-(6''-malonylglucoside)
PubChem CID: 131750877
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| Compound Synonyms | Formononetin 7-(6''-malonylglucoside), CHEBI:176205, Isoflavone base + 1O, 1MeO, O-MalonylHex, 3-oxo-3-[[3,4,5-trihydroxy-6-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid |
|---|---|
| Topological Polar Surface Area | 178.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 37.0 |
| Description | Isolated from leaves of Trifolium pratense (red clover). Formononetin 7-(6''-malonylglucoside) is found in many foods, some of which are herbs and spices, chickpea, pulses, and tea. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 866.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-oxo-3-[[3,4,5-trihydroxy-6-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid |
| Nih Violation | False |
| Class | Isoflavonoids |
| Xlogp | 0.7 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | False |
| Subclass | Isoflavonoid O-glycosides |
| Molecular Formula | C25H24O12 |
| Inchi Key | RDTAGQKYPGLCBK-UHFFFAOYSA-N |
| Rotatable Bond Count | 9.0 |
| Synonyms | 7-Hydroxy-4'-methoxyisoflavone 7-O-(6-O-malonyl-b-D-glucopyranoside), Formononetin 7-(6''-malonylglucoside), Formononetin 7-O-(6''-malonylglucoside), Formononetin 7-O-glucoside-6''-malonate, 3-oxo-3-[(3,4,5-Trihydroxy-6-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]propanoate |
| Substituent Name | Isoflavonoid-7-o-glycoside, Isoflavonoid o-glycoside, 4p-o-methylisoflavone, Isoflavone, O-glycosyl compound, Glycosyl compound, Chromone, 1-benzopyran, Benzopyran, Methoxybenzene, Phenol ether, Anisole, Pyranone, Alkyl aryl ether, Benzenoid, 1,3-dicarbonyl compound, Pyran, Oxane, Monosaccharide, Dicarboxylic acid or derivatives, Saccharide, Monocyclic benzene moiety, Heteroaromatic compound, Secondary alcohol, Polyol, Carboxylic acid ester, 1,2-diol, Oxacycle, Organoheterocyclic compound, Ether, Carboxylic acid, Carboxylic acid derivative, Acetal, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Alcohol, Aromatic heteropolycyclic compound |
| Compound Name | Formononetin 7-(6''-malonylglucoside) |
| Kingdom | Organic compounds |
| Exact Mass | 516.127 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 516.127 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 516.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| 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) |
| Smiles | COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Isoflavonoid O-glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Cicer Arietinum (Plant) Rel Props:Source_db:fooddb_chem_all