Quercetin 3-O-(6'-malonyl-glucoside) 7-O-glucoside
PubChem CID: 74978238
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| Compound Synonyms | CHEBI:141132, DTXSID201341538, Flavonol base + 4O, O-Hex O-MalonylHex, Quercetin 3-(6-malonylglucoside) 7-glucoside, Quercetin 3-O-(6'-malonyl-glucoside) 7-O-glucoside, Quercetin 3-O-(6''-malonyl-glucoside) 7-O-glucoside |
|---|---|
| Topological Polar Surface Area | 329.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 50.0 |
| Description | Constituent of Ranunculus subgenus Batrachium species and red lettuce (Lactuca sativa) [CCD]. Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside is found in endive and lettuce. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[[6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Xlogp | -1.7 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C30H32O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZLQYEKDHCDLAGO-UHFFFAOYSA-N |
| Fcsp3 | 0.4333333333333333 |
| Rotatable Bond Count | 11.0 |
| Synonyms | Quercetin 3-(6-malonylglucoside) 7-glucoside |
| Substituent Name | Flavonoid-7-o-glycoside, Flavonoid-3-o-glycoside, Hydroxyflavonoid, Flavone, 5-hydroxyflavonoid, 4'-hydroxyflavonoid, 3'-hydroxyflavonoid, O-glycosyl compound, Glycosyl compound, Chromone, 1-benzopyran, Benzopyran, 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, Primary alcohol, Organooxygen compound, Carbonyl group, Alcohol, Aromatic heteropolycyclic compound |
| Compound Name | Quercetin 3-O-(6'-malonyl-glucoside) 7-O-glucoside |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 712.149 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 712.149 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 712.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3134092000000033 |
| Inchi | InChI=1S/C30H32O20/c31-7-15-20(38)23(41)25(43)29(48-15)46-10-4-13(34)19-14(5-10)47-27(9-1-2-11(32)12(33)3-9)28(22(19)40)50-30-26(44)24(42)21(39)16(49-30)8-45-18(37)6-17(35)36/h1-5,15-16,20-21,23-26,29-34,38-39,41-44H,6-8H2,(H,35,36) |
| Smiles | C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lactuca Sativa (Plant) Rel Props:Source_db:cmaup_ingredients