1.0 2010-04-08 22:04:29 UTC 2025-11-18 22:16:25 UTC FDB000221 Ellagic acid glucoside Ellagic acid glucoside is a member of the class of compounds known as hydrolyzable tannins. Hydrolyzable tannins are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Ellagic acid glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Ellagic acid glucoside can be found in pomegranate and strawberry, which makes ellagic acid glucoside a potential biomarker for the consumption of these food products. C20H16O13 464.335 464.059090575 7,13,14-trihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione 7,13,14-trihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione [H][C@]1(CO)O[C@@]([H])(OC2=CC3=C4C(OC(=O)C5=CC(O)=C(O)C(OC3=O)=C45)=C2O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O InChI=1S/C20H16O13/c21-3-8-12(24)14(26)15(27)20(31-8)30-7-2-5-10-9-4(18(28)33-17(10)13(7)25)1-6(22)11(23)16(9)32-19(5)29/h1-2,8,12,14-15,20-27H,3H2/t8-,12-,14+,15-,20-/m1/s1 DOPSJTNYZLQUNU-XQKIPRNGSA-N belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Hydrolyzable tannins Organic compounds Phenylpropanoids and polyketides Tannins Hydrolyzable tannins Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 2-benzopyrans 7,8-dihydroxycoumarins Acetals Ellagic acids and derivatives Heteroaromatic compounds Hexoses Hydrocarbon derivatives Isocoumarins and derivatives Lactones O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Polyols Primary alcohols Pyranones and derivatives Secondary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 2-benzopyran 7,8-dihydroxycoumarin Acetal Alcohol Aromatic heteropolycyclic compound Benzenoid Benzopyran Coumarin Ellagic_acid Glycosyl compound Heteroaromatic compound Hexose monosaccharide Hydrocarbon derivative Hydrolyzable tannin Isocoumarin Lactone Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenolic glycoside Polyol Primary alcohol Pyran Pyranone Secondary alcohol logp 0.17 ALOGPS logs -1.99 ALOGPS solubility 4.74e+00 g/l ALOGPS logp 0.048 ChemAxon pka_strongest_acidic 5.83 ChemAxon pka_strongest_basic -3 ChemAxon iupac 7,13,14-trihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione ChemAxon average_mass 464.335 ChemAxon mono_mass 464.059090575 ChemAxon smiles [H][C@]1(CO)O[C@@]([H])(OC2=CC3=C4C(OC(=O)C5=CC(O)=C(O)C(OC3=O)=C45)=C2O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O ChemAxon formula C20H16O13 ChemAxon inchi InChI=1S/C20H16O13/c21-3-8-12(24)14(26)15(27)20(31-8)30-7-2-5-10-9-4(18(28)33-17(10)13(7)25)1-6(22)11(23)16(9)32-19(5)29/h1-2,8,12,14-15,20-27H,3H2/t8-,12-,14+,15-,20-/m1/s1 ChemAxon inchikey DOPSJTNYZLQUNU-XQKIPRNGSA-N ChemAxon polar_surface_area 212.67 ChemAxon refractivity 102.75 ChemAxon polarizability 42.03 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 11 ChemAxon donor_count 7 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 89427 Specdb::MsMs 89428 Specdb::MsMs 89429 Specdb::MsMs 152358 Specdb::MsMs 152359 Specdb::MsMs 152360 Specdb::MsMs 3596794 Specdb::MsMs 3596795 Specdb::MsMs 3596796 Specdb::MsMs 3596797 Specdb::MsMs 3596798 Specdb::MsMs 3596799 Fruit juice Type 2 specific Pomegranate Type 1 specific Punica granatum 22663 6.548333 9.130000114 3.96666654 mg/100 g Strawberry Type 1 specific Fragaria X ananassa 3747 2.85281 2.8528098 2.8528098 mg/100 g