Quercetin 3-(6''-malonyl-glucoside)
PubChem CID: 14730813
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 6''-O-Malonylisoquercitrin, SCHEMBL26835617, Flavonol base + 4O, O-MalonylHex, Quercetin 3-(6''-malonyl-glucoside), Quercetin 3-O-(6'-malonyl-glucoside), PD164945 |
|---|---|
| Topological Polar Surface Area | 250.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 39.0 |
| Description | Isolated from Apocynum venetum and Salicornia europaea [CCD]. Quercetin 3-(6''-malonyl-glucoside) is found in endive, lettuce, and pear. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 967.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P21964 |
| Iupac Name | 3-[[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Xlogp | 0.1 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C24H22O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NBQPHANHNTWDML-UHFFFAOYSA-N |
| Fcsp3 | 0.2916666666666667 |
| Rotatable Bond Count | 8.0 |
| Synonyms | 6''-O-Malonylisoquercitrin, Quercetin 3-O-(6-O-malonyl-beta-D-glucoside), Quercetin 3-O-(6''-O-malonyl)-beta-D-glucoside, Quercetin 3-O-(6"-malonyl-glucoside), Quercetin 3-O-malonylglucoside, Quercetin-3-O-(6''-malonylglucoside), 3-[(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoate |
| Substituent Name | Flavonoid-3-o-glycoside, Hydroxyflavonoid, Flavone, 7-hydroxyflavonoid, 5-hydroxyflavonoid, 4'-hydroxyflavonoid, 3'-hydroxyflavonoid, O-glycosyl compound, Glycosyl compound, Chromone, 1-benzopyran, Benzopyran, Resorcinol, 1,2-diphenol, 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 | Quercetin 3-(6''-malonyl-glucoside) |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 550.096 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.096 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 550.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -2.713224743589746 |
| Inchi | InChI=1S/C24H22O15/c25-9-4-12(28)17-13(5-9)37-22(8-1-2-10(26)11(27)3-8)23(19(17)33)39-24-21(35)20(34)18(32)14(38-24)7-36-16(31)6-15(29)30/h1-5,14,18,20-21,24-28,32,34-35H,6-7H2,(H,29,30) |
| Smiles | C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Flavonoid-3-O-glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Lactuca Sativa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pyrus Communis (Plant) Rel Props:Source_db:fooddb_chem_all