Chrysoeriol 7-O-(6''-malonyl-glucoside)
PubChem CID: 131752190
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| Compound Synonyms | Chrysoeriol 7-O-(6''-malonyl-glucoside), 3-oxo-3-(((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl)oxyoxan-2-yl)methoxy)propanoic acid, 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid, DTXSID401341584 |
|---|---|
| Topological Polar Surface Area | 219.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 39.0 |
| Description | Isolated from Petroselinum hortense (parsley). Chrysoeriol 7-(6''-malonylglucoside) is found in many foods, some of which are herbs and spices, celery leaves, wild celery, and parsley. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 938.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Xlogp | 0.6 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C25H24O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PLQBKZOSLQNLOX-GOZZSVHWSA-N |
| Fcsp3 | 0.32 |
| Logs | -4.168 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.181 |
| Synonyms | Chrysoeriol 7-(6''-malonylglucoside), Chrysoeriol 7-O-(6''-malonyl-glucoside), Luteolin 3'-methyl ether 7-malonylglucoside |
| Substituent Name | Flavonoid-7-o-glycoside, Methoxyflavonoid skeleton, 3p-methoxyflavonoid-skeleton, Hydroxyflavonoid, Flavone, 5-hydroxyflavonoid, 4'-hydroxyflavonoid, O-glycosyl compound, Glycosyl compound, Chromone, 1-benzopyran, Methoxyphenol, Benzopyran, Methoxybenzene, Phenol ether, Anisole, Pyranone, Phenol, Alkyl aryl ether, 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 | Chrysoeriol 7-O-(6''-malonyl-glucoside) |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 548.117 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 548.117 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 548.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.798798343589746 |
| Inchi | InChI=1S/C25H24O14/c1-35-16-4-10(2-3-12(16)26)15-7-14(28)21-13(27)5-11(6-17(21)38-15)37-25-24(34)23(33)22(32)18(39-25)9-36-20(31)8-19(29)30/h2-7,18,22-27,32-34H,8-9H2,1H3,(H,29,30)/t18-,22-,23+,24-,25-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Petroselinum Crispum (Plant) Rel Props:Source_db:fooddb_chem_all