1.0 2010-04-08 22:13:53 UTC 2019-11-26 03:16:32 UTC FDB018713 1,4,6-Trigalloyl-beta-D-glucopyranose Tannin isolated from green tea. 1,4,6-Trigalloyl-beta-D-glucopyranose is found in tea and pomegranate. 1,4,6-tri-O-Galloyl-beta-D-glucose C27H24O18 636.4687 636.096263964 4,5-dihydroxy-6-(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate 4,5-dihydroxy-6-(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate 94513-58-3 OC1C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC1OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-23(44-25(40)9-3-13(30)19(35)14(31)4-9)21(37)22(38)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2 SUAXOYITDJNGFM-UHFFFAOYSA-N belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). Tannins Organic compounds Phenylpropanoids and polyketides Tannins Aromatic heteromonocyclic compounds 1,2-diols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acetals Benzoyl derivatives Carboxylic acid esters Galloyl esters Hydrocarbon derivatives Monosaccharides Organic oxides Oxacyclic compounds Oxanes Pyrogallols and derivatives Secondary alcohols Tricarboxylic acids and derivatives m-Hydroxybenzoic acid esters p-Hydroxybenzoic acid alkyl esters 1,2-diol 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Acetal Alcohol Aromatic heteromonocyclic compound Benzenetriol Benzenoid Benzoate ester Benzoic acid or derivatives Benzoyl Carboxylic acid derivative Carboxylic acid ester Gallic acid or derivatives Galloyl ester Hydrocarbon derivative M-hydroxybenzoic acid ester 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 Pyrogallol derivative Secondary alcohol Tannin Tricarboxylic acid or derivatives logp 1.97 ALOGPS logs -2.75 ALOGPS solubility 1.14e+00 g/l ALOGPS melting_point Mp 204-205° logp 1.82 ChemAxon pka_strongest_acidic 7.63 ChemAxon pka_strongest_basic -5.5 ChemAxon iupac 4,5-dihydroxy-6-(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate ChemAxon average_mass 636.4687 ChemAxon mono_mass 636.096263964 ChemAxon smiles OC1C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC1OC(=O)C1=CC(O)=C(O)C(O)=C1 ChemAxon formula C27H24O18 ChemAxon inchi InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-23(44-25(40)9-3-13(30)19(35)14(31)4-9)21(37)22(38)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2 ChemAxon inchikey SUAXOYITDJNGFM-UHFFFAOYSA-N ChemAxon polar_surface_area 310.66 ChemAxon refractivity 143.22 ChemAxon polarizability 59.1 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 15 ChemAxon donor_count 11 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 12341 Specdb::MsMs 12342 Specdb::MsMs 12343 Specdb::MsMs 19013 Specdb::MsMs 19014 Specdb::MsMs 19015 Specdb::MsMs 2312345 Specdb::MsMs 2312346 Specdb::MsMs 2312347 Specdb::MsMs 2652860 Specdb::MsMs 2652861 Specdb::MsMs 2652862 Specdb::CMs 21922 Specdb::CMs 594960 Specdb::CMs 594961 Specdb::CMs 594962 Specdb::CMs 594963 Specdb::CMs 594964 Specdb::CMs 594965 Specdb::CMs 594966 Specdb::CMs 594967 Specdb::CMs 594968 Specdb::CMs 594969 Specdb::CMs 594970 Specdb::CMs 594971 Specdb::CMs 594972 Specdb::CMs 594973 Specdb::CMs 594974 Specdb::CMs 594975 Specdb::CMs 594976 Specdb::CMs 594977 Specdb::CMs 594978 Specdb::CMs 594979 Specdb::CMs 594980 Specdb::CMs 594981 Specdb::CMs 594982 Specdb::CMs 594983 HMDB39185 #<Reference:0x000055ce32673080> Black tea Type 1 0.75 0.75 0.75 mg/100 g Green tea Type 1 0.75 0.75 0.75 mg/100 g Herbal tea Type 1 0.75 0.75 0.75 mg/100 g Pomegranate Type 1 specific Punica granatum 22663 Red tea Type 1 0.75 0.75 0.75 mg/100 g Tea Type 1 specific Camellia sinensis 4442 0.75 0.75 0.75 mg/100 g