1.0 2010-04-08 22:14:51 UTC 2019-11-26 03:18:35 UTC FDB020168 Theogallinin Fermentation production isolated from black tea. Theogallinin is found in tea. C36H32O21 800.6267 800.143608086 3-(2-{6-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2,3,4-trihydroxyphenyl}-3,4,5-trihydroxyphenoxycarbonyl)-1,4,5-trihydroxycyclohexane-1-carboxylic acid 3-(2-{6-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2,3,4-trihydroxyphenyl}-3,4,5-trihydroxyphenoxycarbonyl)-1,4,5-trihydroxycyclohexane-1-carboxylic acid 144207-58-9 OC1CC(O)(CC(C1O)C(=O)OC1=CC(O)=C(O)C(O)=C1C1=C(O)C(O)=C(O)C=C1C1OC2=C(CC1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=CC(O)=C2)C(O)=O InChI=1S/C36H32O21/c37-11-3-15(38)12-6-23(57-33(50)10-1-16(39)27(45)17(40)2-10)32(55-21(12)4-11)13-5-18(41)28(46)30(48)24(13)25-22(7-19(42)29(47)31(25)49)56-34(51)14-8-36(54,35(52)53)9-20(43)26(14)44/h1-5,7,14,20,23,26,32,37-49,54H,6,8-9H2,(H,52,53) QULCNHZMLDVYJM-UHFFFAOYSA-N belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin. Complex tannins Organic compounds Phenylpropanoids and polyketides Tannins Complex tannins Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Alkyl aryl ethers Alpha hydroxy acids and derivatives Benzoyl derivatives Beta hydroxy acids and derivatives Biphenols Biphenyls and derivatives Carbonyl compounds Carboxylic acid esters Carboxylic acids Catechin gallates Cyclohexanols Epigallocatechins Galloyl esters Hydrocarbon derivatives Organic oxides Oxacyclic compounds Phenol esters Phenoxy compounds Polyols Pyrogallols and derivatives Quinic acids and derivatives Tertiary 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 3'-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Alcohol Alkyl aryl ether Alpha-hydroxy acid Aromatic heteropolycyclic compound Benzenetriol Benzenoid Benzoate ester Benzoic acid or derivatives Benzopyran Benzoyl Beta-hydroxy acid Biphenol Biphenyl Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Catechin Catechin gallate Chromane Complex tannin Cyclic alcohol Cyclitol or derivatives Cyclohexanol Epigallocatechin Ether Flavan Flavan-3-ol Gallic acid or derivatives Galloyl ester Hydrocarbon derivative Hydroxy acid Hydroxyflavonoid M-hydroxybenzoic acid ester Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle P-hydroxybenzoic acid alkyl ester P-hydroxybenzoic acid ester Phenol Phenol ester Phenoxy compound Polyol Pyrogallol derivative Quinic acid Secondary alcohol Tertiary alcohol Tricarboxylic acid or derivatives logp 1.90 ALOGPS logs -3.00 ALOGPS solubility 8.07e-01 g/l ALOGPS logp 1.47 ChemAxon pka_strongest_acidic 2.86 ChemAxon pka_strongest_basic -5.5 ChemAxon iupac 3-(2-{6-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2,3,4-trihydroxyphenyl}-3,4,5-trihydroxyphenoxycarbonyl)-1,4,5-trihydroxycyclohexane-1-carboxylic acid ChemAxon average_mass 800.6267 ChemAxon mono_mass 800.143608086 ChemAxon smiles OC1CC(O)(CC(C1O)C(=O)OC1=CC(O)=C(O)C(O)=C1C1=C(O)C(O)=C(O)C=C1C1OC2=C(CC1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=CC(O)=C2)C(O)=O ChemAxon formula C36H32O21 ChemAxon inchi InChI=1S/C36H32O21/c37-11-3-15(38)12-6-23(57-33(50)10-1-16(39)27(45)17(40)2-10)32(55-21(12)4-11)13-5-18(41)28(46)30(48)24(13)25-22(7-19(42)29(47)31(25)49)56-34(51)14-8-36(54,35(52)53)9-20(43)26(14)44/h1-5,7,14,20,23,26,32,37-49,54H,6,8-9H2,(H,52,53) ChemAxon inchikey QULCNHZMLDVYJM-UHFFFAOYSA-N ChemAxon polar_surface_area 382.35 ChemAxon refractivity 185.79 ChemAxon polarizability 72.06 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 19 ChemAxon donor_count 15 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 287110 Specdb::MsMs 287111 Specdb::MsMs 287112 Specdb::MsMs 325876 Specdb::MsMs 325877 Specdb::MsMs 325878 Specdb::MsMs 2832561 Specdb::MsMs 2832562 Specdb::MsMs 2832563 Specdb::MsMs 2850421 Specdb::MsMs 2850422 Specdb::MsMs 2850423 Specdb::CMs 787746 Specdb::CMs 787747 Specdb::CMs 787748 Specdb::CMs 787749 Specdb::CMs 787750 Specdb::CMs 787751 Specdb::CMs 787752 Specdb::CMs 787753 Specdb::CMs 787754 Specdb::CMs 787755 Specdb::CMs 787756 Specdb::CMs 787757 Specdb::CMs 787758 Specdb::CMs 787759 HMDB40434 #<Reference:0x000055ce315ce630> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442