Quercetin 3-(2''-galloylglucoside)
PubChem CID: 13889202
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| Compound Synonyms | Quercetin 3-(2-galloylglucoside), [2-[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate, Quercetin 3-(2''-galloylglucoside), ((2S,3R,5S)-2-(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl) 3,4,5-trihydroxybenzoate, (2-(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl) 3,4,5-trihydroxybenzoate, [(2S,3R,5S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate, 2-((2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl)oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,4,5-trihydroxybenzoic acid, 2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,4,5-trihydroxybenzoic acid, Q-100605, CHEBI:176235 |
|---|---|
| Topological Polar Surface Area | 273.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 44.0 |
| Description | Isolated from Polygonum subspecies and Diospyros kaki (Japanese persimmon). Quercetin 3-(2-galloylglucoside) is found in japanese persimmon and fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate |
| Nih Violation | True |
| Class | Flavonoids |
| Xlogp | 1.5 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | True |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C28H24O16 |
| Inchi Key | PXGWEUQZDRUMRE-UHFFFAOYSA-N |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Synonyms | Quercetin 3-(2''-galloylglucoside), 2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,4,5-trihydroxybenzoic acid |
| Substituent Name | Flavonoid-3-o-glycoside, Hydroxyflavonoid, Flavone, 7-hydroxyflavonoid, 5-hydroxyflavonoid, 4'-hydroxyflavonoid, 3'-hydroxyflavonoid, Galloyl ester, Gallic acid or derivatives, O-glycosyl compound, Glycosyl compound, Chromone, 1-benzopyran, Benzopyran, Benzoate ester, Pyrogallol derivative, Benzylether, Benzoic acid or derivatives, Benzenetriol, Resorcinol, 1,2-diphenol, Benzoyl, Pyranone, Phenol, Benzenoid, Pyran, Oxane, Monosaccharide, Saccharide, Monocyclic benzene moiety, Heteroaromatic compound, Vinylogous acid, Secondary alcohol, Polyol, Carboxylic acid ester, 1,2-diol, Oxacycle, Organoheterocyclic compound, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Acetal, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Carbonyl group, Alcohol, Aromatic heteropolycyclic compound |
| Compound Name | Quercetin 3-(2''-galloylglucoside) |
| Kingdom | Organic compounds |
| Exact Mass | 616.106 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 616.106 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 616.5 |
| 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/C28H24O16/c29-8-18-21(37)23(39)26(43-27(40)10-4-15(34)20(36)16(35)5-10)28(42-18)44-25-22(38)19-14(33)6-11(30)7-17(19)41-24(25)9-1-2-12(31)13(32)3-9/h1-7,18,21,23,26,28-37,39H,8H2 |
| Smiles | C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC(=O)C5=CC(=C(C(=C5)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 Diospyros Kaki (Plant) Rel Props:Source_db:fooddb_chem_all