1.0 2010-04-08 22:07:17 UTC 2019-11-26 03:01:17 UTC FDB006760 2-O-Galloyl-(4S,6S)-gallagoyl-D-glucose 2-o-galloyl-(4s,6s)-gallagoyl-d-glucose is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 2-o-galloyl-(4s,6s)-gallagoyl-d-glucose can be found in pomegranate, which makes 2-o-galloyl-(4s,6s)-gallagoyl-d-glucose a potential biomarker for the consumption of this food product. 2-O-GALLOYL-4,6(S,S)-GALLAGOYL-D-GLUCOSE C41H28O25 920.646 920.091966446 (10S,11S,12R,13R,15R)-3,4,5,11,13,21,22,23,26,27,38,39-dodecahydroxy-8,18,35-trioxo-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0²,⁷.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁴.0²⁸,³³.0³²,³⁷]nonatriaconta-1(31),2,4,6,19,21,23,25,27,32(37),33,38-dodecaen-12-yl 3,4,5-trihydroxybenzoate (10S,11S,12R,13R,15R)-3,4,5,11,13,21,22,23,26,27,38,39-dodecahydroxy-8,18,35-trioxo-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0²,⁷.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁴.0²⁸,³³.0³²,³⁷]nonatriaconta-1(31),2,4,6,19,21,23,25,27,32(37),33,38-dodecaen-12-yl 3,4,5-trihydroxybenzoate 95-01-2 O[C@@H]1O[C@@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C4OCC5=C(C(O)=C(O)C6=C5C4=C3C(=O)O6)C3=C(O)C(O)=C(O)C=C3C(=O)O[C@H]2[C@H](O)[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C41H28O25/c42-11-1-7(2-12(43)23(11)46)37(56)66-36-32(55)33-15(63-41(36)60)6-62-38(57)8-3-13(44)25(48)27(50)17(8)20-22-21-19-10(5-61-34(21)30(53)29(20)52)18(28(51)31(54)35(19)65-40(22)59)16-9(39(58)64-33)4-14(45)24(47)26(16)49/h1-4,15,32-33,36,41-55,60H,5-6H2/t15-,32+,33-,36-,41-/m1/s1 JMCHOJWVWCHHFC-MUAAPLJWSA-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 1-hydroxy-4-unsubstituted benzenoids 2-benzopyrans 7,8-dihydroxycoumarins Alkyl aryl ethers Benzoyl derivatives Carboxylic acid esters Galloyl esters Hemiacetals Heteroaromatic compounds Hydrocarbon derivatives Isocoumarins and derivatives Lactones Macrolides and analogues Monosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Pyranones and derivatives Pyrogallols and derivatives Secondary alcohols Tricarboxylic acids and derivatives m-Hydroxybenzoic acid esters p-Hydroxybenzoic acid alkyl esters 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 2-benzopyran 7,8-dihydroxycoumarin Alcohol Alkyl aryl ether Aromatic heteropolycyclic compound Benzenetriol Benzenoid Benzoate ester Benzoic acid or derivatives Benzopyran Benzoyl Carboxylic acid derivative Carboxylic acid ester Coumarin Ether Gallic acid or derivatives Galloyl ester Hemiacetal Heteroaromatic compound Hydrocarbon derivative Hydrolyzable tannin Isocoumarin Lactone M-hydroxybenzoic acid ester Macrolide Monocyclic benzene moiety Monosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane P-hydroxybenzoic acid alkyl ester P-hydroxybenzoic acid ester Phenol Polyol Pyran Pyranone Pyrogallol derivative Secondary alcohol Tricarboxylic acid or derivatives logp 2.76 ALOGPS logs -2.75 ALOGPS solubility 1.65e+00 g/l ALOGPS logp 2.72 ChemAxon pka_strongest_acidic 7 ChemAxon pka_strongest_basic -4.7 ChemAxon iupac (10S,11S,12R,13R,15R)-3,4,5,11,13,21,22,23,26,27,38,39-dodecahydroxy-8,18,35-trioxo-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0²,⁷.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁴.0²⁸,³³.0³²,³⁷]nonatriaconta-1(31),2,4,6,19,21,23,25,27,32(37),33,38-dodecaen-12-yl 3,4,5-trihydroxybenzoate ChemAxon average_mass 920.646 ChemAxon mono_mass 920.091966446 ChemAxon smiles O[C@@H]1O[C@@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C4OCC5=C(C(O)=C(O)C6=C5C4=C3C(=O)O6)C3=C(O)C(O)=C(O)C=C3C(=O)O[C@H]2[C@H](O)[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1 ChemAxon formula C41H28O25 ChemAxon inchi InChI=1S/C41H28O25/c42-11-1-7(2-12(43)23(11)46)37(56)66-36-32(55)33-15(63-41(36)60)6-62-38(57)8-3-13(44)25(48)27(50)17(8)20-22-21-19-10(5-61-34(21)30(53)29(20)52)18(28(51)31(54)35(19)65-40(22)59)16-9(39(58)64-33)4-14(45)24(47)26(16)49/h1-4,15,32-33,36,41-55,60H,5-6H2/t15-,32+,33-,36-,41-/m1/s1 ChemAxon inchikey JMCHOJWVWCHHFC-MUAAPLJWSA-N ChemAxon polar_surface_area 427.11 ChemAxon refractivity 211.25 ChemAxon polarizability 83.89 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 21 ChemAxon donor_count 15 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 47721 Specdb::MsMs 47722 Specdb::MsMs 47723 Specdb::MsMs 156150 Specdb::MsMs 156151 Specdb::MsMs 156152 Specdb::MsMs 3220951 Specdb::MsMs 3220952 Specdb::MsMs 3220953 Specdb::MsMs 3603284 Specdb::MsMs 3603285 Specdb::MsMs 3603286 Pomegranate Type 1 specific Punica granatum 22663