1.0 2010-04-08 22:13:53 UTC 2019-11-26 03:16:32 UTC FDB018716 1,2,3,6-Tetragalloyl-beta-D-glucopyranose Isolated from Ceratonia siliqua (carob). 1,2,3,6-Tetragalloyl-beta-D-glucopyranose is found in beverages and fruits. 1,2,3,6-tetra-O-gallose-beta-D-glucopyranose 1,2,3,6-Tetra-O-galloyl-B-D-glucose 1,2,3,6-Tetra-O-galloyl-beta-D-glucose 1,2,3,6-Tetragalloylglucose 1,2,3,6-Tetrakis-O-galloyl-beta-D-glucose 1236-TETRAKIS-O-GALLOYL-BETA-D-GLUCOS C34H28O22 788.5729 788.10722258 [3-hydroxy-4,5,6-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate [3-hydroxy-4,5,6-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 79886-50-3 OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-27(47)28(54-31(49)11-3-16(37)24(44)17(38)4-11)29(55-32(50)12-5-18(39)25(45)19(40)6-12)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2 RATQVALKDAUZBW-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-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 Polyols Pyrogallols and derivatives Secondary alcohols Tetracarboxylic acids and derivatives m-Hydroxybenzoic acid esters p-Hydroxybenzoic acid alkyl esters 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 Tetracarboxylic acid or derivatives a hydrolyzable tannin logp 2.86 ALOGPS logs -3.01 ALOGPS solubility 7.64e-01 g/l ALOGPS melting_point Mp 250° logp 3.41 ChemAxon pka_strongest_acidic 7.52 ChemAxon pka_strongest_basic -5.5 ChemAxon iupac [3-hydroxy-4,5,6-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate ChemAxon average_mass 788.5729 ChemAxon mono_mass 788.10722258 ChemAxon smiles OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1 ChemAxon formula C34H28O22 ChemAxon inchi InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-27(47)28(54-31(49)11-3-16(37)24(44)17(38)4-11)29(55-32(50)12-5-18(39)25(45)19(40)6-12)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2 ChemAxon inchikey RATQVALKDAUZBW-UHFFFAOYSA-N ChemAxon polar_surface_area 377.42 ChemAxon refractivity 178.98 ChemAxon polarizability 73.66 ChemAxon rotatable_bond_count 13 ChemAxon acceptor_count 18 ChemAxon donor_count 13 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 73127 Specdb::CMs 786655 Specdb::CMs 786656 Specdb::CMs 786657 Specdb::CMs 786658 Specdb::CMs 786659 Specdb::CMs 786660 Specdb::CMs 786661 Specdb::CMs 786662 Specdb::CMs 786663 Specdb::MsMs 7112 Specdb::MsMs 7113 Specdb::MsMs 7114 Specdb::MsMs 9254 Specdb::MsMs 9255 Specdb::MsMs 9256 Specdb::MsMs 13784 Specdb::MsMs 13785 Specdb::MsMs 13786 Specdb::MsMs 15926 Specdb::MsMs 15927 Specdb::MsMs 15928 Specdb::MsMs 2345846 Specdb::MsMs 2345847 Specdb::MsMs 2345848 Specdb::MsMs 2592427 Specdb::MsMs 2592428 Specdb::MsMs 2592429 HMDB39188 17527 #<Reference:0x000055ce32a51d50> Beverages Unknown generic Fruits Unknown generic