1.0 2011-03-17 23:27:19 UTC 2020-02-24 19:11:09 UTC FDB021699 3,6-Hexahydroxydiphenoylglucose 3,6-hexahydroxydiphenoylglucose 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. 3,6-hexahydroxydiphenoylglucose is soluble (in water) and a very weakly acidic compound (based on its pKa). 3,6-hexahydroxydiphenoylglucose can be found in pomegranate, which makes 3,6-hexahydroxydiphenoylglucose a potential biomarker for the consumption of this food product. 3,6-Hexahydroxydiphenoylglucopyranose 3,6-Hexahydroxydiphenoylglucose 3,6-Hexahydroxydiphenoylglucose; (R)axial-D-pyranose-form C20H18O14 482.3485 482.069655284 6,7,8,11,12,13,21,22,23-nonahydroxy-2,17,20-trioxatetracyclo[17.3.1.0^{4,9}.0^{10,15}]tricosa-4,6,8,10,12,14-hexaene-3,16-dione 6,7,8,11,12,13,21,22,23-nonahydroxy-2,17,20-trioxatetracyclo[17.3.1.0^{4,9}.0^{10,15}]tricosa-4,6,8,10,12,14-hexaene-3,16-dione 617-45-8 OC1OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC(C1O)C2O InChI=1S/C20H18O14/c21-6-1-4-9(14(26)11(6)23)10-5(2-7(22)12(24)15(10)27)19(30)34-17-13(25)8(3-32-18(4)29)33-20(31)16(17)28/h1-2,8,13,16-17,20-28,31H,3H2 ZPGCONCPIPNNOE-UHFFFAOYSA-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-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Carboxylic acid esters Dicarboxylic acids and derivatives Gallic acid and derivatives Hemiacetals Hydrocarbon derivatives Lactones Macrolides and analogues Monosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Secondary alcohols 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Alcohol Aromatic heteropolycyclic compound Benzenoid Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Gallic acid or derivatives Hemiacetal Hydrocarbon derivative Hydrolyzable tannin Lactone Macrolide Monosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Secondary alcohol logp 0.46 ALOGPS logs -1.66 ALOGPS solubility 1.06e+01 g/l ALOGPS logp -0.49 ChemAxon pka_strongest_acidic 7.51 ChemAxon pka_strongest_basic -4 ChemAxon iupac 6,7,8,11,12,13,21,22,23-nonahydroxy-2,17,20-trioxatetracyclo[17.3.1.0^{4,9}.0^{10,15}]tricosa-4,6,8,10,12,14-hexaene-3,16-dione ChemAxon average_mass 482.3485 ChemAxon mono_mass 482.069655284 ChemAxon smiles OC1OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC(C1O)C2O ChemAxon formula C20H18O14 ChemAxon inchi InChI=1S/C20H18O14/c21-6-1-4-9(14(26)11(6)23)10-5(2-7(22)12(24)15(10)27)19(30)34-17-13(25)8(3-32-18(4)29)33-20(31)16(17)28/h1-2,8,13,16-17,20-28,31H,3H2 ChemAxon inchikey ZPGCONCPIPNNOE-UHFFFAOYSA-N ChemAxon polar_surface_area 243.9 ChemAxon refractivity 106.53 ChemAxon polarizability 41.3 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 12 ChemAxon donor_count 9 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 55147 Specdb::CMs 61817 Specdb::CMs 135817 Specdb::CMs 143551 Specdb::MsMs 1305955 Specdb::MsMs 1305956 Specdb::MsMs 1305957 Specdb::MsMs 1420474 Specdb::MsMs 1420475 Specdb::MsMs 1420476 Specdb::MsMs 2721576 Specdb::MsMs 2721577 Specdb::MsMs 2721578 Specdb::MsMs 2960625 Specdb::MsMs 2960626 Specdb::MsMs 2960627 Pomegranate Type 1 specific Punica granatum 22663