6''-Malonylgenistin
PubChem CID: 131750882
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| Compound Synonyms | 6''-Malonylgenistin, SCHEMBL20661604, Isoflavone base + 3O, O-MalonylHex, Genistein 7-O-glucoside 6''-malonate |
|---|---|
| Topological Polar Surface Area | 210.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 37.0 |
| Description | Present in soy foods. Potential nutriceutical. 6''-Malonylgenistin is found in many foods, some of which are soy bean, soy sauce, white lupine, and miso. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 882.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-oxo-3-[[3,4,5-trihydroxy-6-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid |
| Prediction Hob | 0.0 |
| Class | Isoflavonoids |
| Xlogp | 0.6 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Isoflavonoid O-glycosides |
| Molecular Formula | C24H22O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FRAUJUKWSKMNJY-UHFFFAOYSA-N |
| Fcsp3 | 0.2916666666666667 |
| Rotatable Bond Count | 8.0 |
| State | Solid |
| Synonyms | 6''-Malonylgenistin, Genistein 7-O-glucoside 6''-malonate, Genistein 7-O-glucoside-6''-malonate, 3-oxo-3-[(3,4,5-Trihydroxy-6-{[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]propanoate |
| Substituent Name | Isoflavonoid-7-o-glycoside, Isoflavonoid o-glycoside, Hydroxyisoflavonoid, Isoflavone, O-glycosyl compound, Glycosyl compound, Chromone, 1-benzopyran, Benzopyran, Pyranone, Phenol, Benzenoid, 1,3-dicarbonyl compound, Pyran, Oxane, Monosaccharide, Dicarboxylic acid or derivatives, Saccharide, Monocyclic benzene moiety, Heteroaromatic compound, Vinylogous acid, 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 | 6''-Malonylgenistin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.106 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 518.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -2.7139474000000012 |
| Inchi | InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)13-8-34-15-6-12(5-14(26)19(15)20(13)30)36-24-23(33)22(32)21(31)16(37-24)9-35-18(29)7-17(27)28/h1-6,8,16,21-26,31-33H,7,9H2,(H,27,28) |
| Smiles | C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Isoflavonoid O-glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lupinus Albus (Plant) Rel Props:Source_db:fooddb_chem_all