1.0 2010-04-08 22:13:57 UTC 2025-11-19 02:15:09 UTC FDB018832 Theogallin Theogallin is found in blackcurrant. Theogallin is isolated from tea. 3-O-Galloylquinic acid Theogallin C14H16O10 344.2708 344.074346732 1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acid 1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acid 53584-43-3 OC1CC(O)(CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O)C(O)=O InChI=1S/C14H16O10/c15-6-1-5(2-7(16)10(6)18)12(20)24-9-4-14(23,13(21)22)3-8(17)11(9)19/h1-2,8-9,11,15-19,23H,3-4H2,(H,21,22) LDPLFHGGZNSKDS-UHFFFAOYSA-N belongs to the class of organic compounds known as quinic acids and derivatives. Quinic acids and derivatives are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, and 5, as well as a carboxylic acid at position 1. Quinic acids and derivatives Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alpha hydroxy acids and derivatives Benzoyl derivatives Carbonyl compounds Carboxylic acid esters Carboxylic acids Cyclohexanols Dicarboxylic acids and derivatives Galloyl esters Hydrocarbon derivatives Organic oxides Polyols Pyrogallols and derivatives Tertiary alcohols m-Hydroxybenzoic acid esters p-Hydroxybenzoic acid alkyl esters 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Alpha-hydroxy acid Aromatic homomonocyclic compound Benzenetriol Benzenoid Benzoate ester Benzoic acid or derivatives Benzoyl Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Cyclohexanol Dicarboxylic acid or derivatives Gallic acid or derivatives Galloyl ester Hydrocarbon derivative Hydroxy acid M-hydroxybenzoic acid ester Monocyclic benzene moiety Organic oxide P-hydroxybenzoic acid alkyl ester P-hydroxybenzoic acid ester Phenol Polyol Pyrogallol derivative Quinic acid Secondary alcohol Tertiary alcohol logp -0.40 ALOGPS logs -1.43 ALOGPS solubility 1.28e+01 g/l ALOGPS logp -1.1 ChemAxon pka_strongest_acidic 2.72 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac 1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acid ChemAxon average_mass 344.2708 ChemAxon mono_mass 344.074346732 ChemAxon smiles OC1CC(O)(CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O)C(O)=O ChemAxon formula C14H16O10 ChemAxon inchi InChI=1S/C14H16O10/c15-6-1-5(2-7(16)10(6)18)12(20)24-9-4-14(23,13(21)22)3-8(17)11(9)19/h1-2,8-9,11,15-19,23H,3-4H2,(H,21,22) ChemAxon inchikey LDPLFHGGZNSKDS-UHFFFAOYSA-N ChemAxon polar_surface_area 184.98 ChemAxon refractivity 75.47 ChemAxon polarizability 31.33 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 9 ChemAxon donor_count 7 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 24485 Specdb::CMs 46348 Specdb::CMs 157744 Specdb::NmrOneD 32042 Specdb::NmrOneD 32043 Specdb::NmrOneD 32044 Specdb::NmrOneD 32045 Specdb::NmrOneD 32046 Specdb::NmrOneD 32047 Specdb::NmrOneD 32048 Specdb::NmrOneD 32049 Specdb::NmrOneD 32050 Specdb::NmrOneD 32051 Specdb::NmrOneD 32052 Specdb::NmrOneD 32053 Specdb::NmrOneD 32054 Specdb::NmrOneD 32055 Specdb::NmrOneD 32056 Specdb::NmrOneD 32057 Specdb::NmrOneD 32058 Specdb::NmrOneD 32059 Specdb::NmrOneD 32060 Specdb::NmrOneD 32061 Specdb::MsMs 62352 Specdb::MsMs 62353 Specdb::MsMs 62354 Specdb::MsMs 119055 Specdb::MsMs 119056 Specdb::MsMs 119057 Specdb::MsMs 2669650 Specdb::MsMs 2669651 Specdb::MsMs 2669652 Specdb::MsMs 3009202 Specdb::MsMs 3009203 Specdb::MsMs 3009204 HMDB39287 #<Reference:0x000055ce333ce798> Black tea Type 1 5.306103 11.572783271 0.6 mg/100 g Blackcurrant Type 1 specific Ribes nigrum 78511 0.066667 0.066666668 0.066666668 mg/100 g Gooseberry Type 1 specific Ribes uva-crispa 135518 0.0 0.0 0.0 mg/100 g Green tea Type 1 5.306103 11.572783271 0.6 mg/100 g Herbal tea Type 1 0.6 0.6 0.6 mg/100 g Highbush blueberry Type 1 specific Vaccinium corymbosum 69266 0.0 0.0 0.0 mg/100 g Jostaberry Type 1 specific Ribes × nidigrolaria 0.0 0.0 0.0 mg/100 g Red tea Type 1 0.6 0.6 0.6 mg/100 g Redcurrant Type 1 specific Ribes rubrum 175228 0.0 0.0 0.0 mg/100 g Rubus (Blackberry, Raspberry) Type 1 specific Rubus 23216 0.0 0.0 0.0 mg/100 g Strawberry Type 1 specific Fragaria X ananassa 3747 0.05 0.050000001 0.050000001 mg/100 g Tea Type 1 specific Camellia sinensis 4442 6.482629 11.572783271 0.6 mg/100 g