1.0 2010-04-08 22:07:18 UTC 2019-11-26 03:01:18 UTC FDB006783 Flavogallol Flavogallol 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. Flavogallol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Flavogallol can be found in pomegranate, which makes flavogallol a potential biomarker for the consumption of this food product. C21H8O12 452.281 452.00157572 4,5,6,12,18,19-hexahydroxy-10,14,21-trioxahexacyclo[14.6.2.0²,¹¹.0³,⁸.0¹³,²³.0²⁰,²⁴]tetracosa-1(23),2(11),3(8),4,6,12,16,18,20(24)-nonaene-9,15,22-trione 4,5,6,12,18,19-hexahydroxy-10,14,21-trioxahexacyclo[14.6.2.0²,¹¹.0³,⁸.0¹³,²³.0²⁰,²⁴]tetracosa-1(23),2(11),3(8),4,6,12,16,18,20(24)-nonaene-9,15,22-trione OC1=CC2=C(C(O)=C1O)C1=C(OC2=O)C(O)=C2OC(=O)C3=CC(O)=C(O)C4=C3C2=C1C(=O)O4 InChI=1S/C21H8O12/c22-5-1-3-7(14(26)12(5)24)9-11-10-8-4(2-6(23)13(25)16(8)33-21(11)30)20(29)32-18(10)15(27)17(9)31-19(3)28/h1-2,22-27H JTFOBWXMEHITKZ-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 2-benzopyrans 7,8-dihydroxycoumarins Ellagic acids and derivatives Heteroaromatic compounds Hydrocarbon derivatives Isocoumarins and derivatives Lactones Linear pyranocoumarins Organic oxides Oxacyclic compounds Polyols Pyranochromenes Pyranones and derivatives 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 2-benzopyran 7,8-dihydroxycoumarin Aromatic heteropolycyclic compound Benzenoid Benzopyran Coumarin Ellagic_acid Heteroaromatic compound Hydrocarbon derivative Hydrolyzable tannin Isocoumarin Lactone Linear pyranocoumarin Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Polyol Pyran Pyranochromene Pyranocoumarin Pyranone logp 2.67 ALOGPS logs -3.37 ALOGPS solubility 1.95e-01 g/l ALOGPS logp 2.66 ChemAxon pka_strongest_acidic 5.77 ChemAxon pka_strongest_basic -4.8 ChemAxon iupac 4,5,6,12,18,19-hexahydroxy-10,14,21-trioxahexacyclo[14.6.2.0²,¹¹.0³,⁸.0¹³,²³.0²⁰,²⁴]tetracosa-1(23),2(11),3(8),4,6,12,16,18,20(24)-nonaene-9,15,22-trione ChemAxon average_mass 452.281 ChemAxon mono_mass 452.00157572 ChemAxon smiles OC1=CC2=C(C(O)=C1O)C1=C(OC2=O)C(O)=C2OC(=O)C3=CC(O)=C(O)C4=C3C2=C1C(=O)O4 ChemAxon formula C21H8O12 ChemAxon inchi InChI=1S/C21H8O12/c22-5-1-3-7(14(26)12(5)24)9-11-10-8-4(2-6(23)13(25)16(8)33-21(11)30)20(29)32-18(10)15(27)17(9)31-19(3)28/h1-2,22-27H ChemAxon inchikey JTFOBWXMEHITKZ-UHFFFAOYSA-N ChemAxon polar_surface_area 200.28 ChemAxon refractivity 105.45 ChemAxon polarizability 39.86 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 9 ChemAxon donor_count 6 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 45774 Specdb::MsMs 45775 Specdb::MsMs 45776 Specdb::MsMs 163854 Specdb::MsMs 163855 Specdb::MsMs 163856 Specdb::MsMs 3603335 Specdb::MsMs 3603336 Specdb::MsMs 3603337 Specdb::MsMs 3603338 Specdb::MsMs 3603339 Specdb::MsMs 3603340 Pomegranate Type 1 specific Punica granatum 22663