1.0 2010-04-08 22:13:53 UTC 2019-11-26 03:16:32 UTC FDB018714 2,3,4,6-Tetragalloyl-D-glucopyranose Isolated from the root and rhizome of Sanguisorba officinalis (burnet bloodwort). 2,3,4,6-Tetragalloyl-D-glucopyranose is found in tea and herbs and spices. C34H28O22 788.5729 788.10722258 [6-hydroxy-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate [6-hydroxy-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 40410-95-5 OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(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(47)52-9-22-27(54-31(48)11-3-16(37)24(44)17(38)4-11)28(55-32(49)12-5-18(39)25(45)19(40)6-12)29(34(51)53-22)56-33(50)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-46,51H,9H2 RJINLRBSXMOGAQ-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 Benzoyl derivatives Carboxylic acid esters Galloyl esters Hemiacetals Hydrocarbon derivatives Monosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Pyrogallols and derivatives Tetracarboxylic acids and derivatives m-Hydroxybenzoic acid esters p-Hydroxybenzoic acid alkyl esters 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Aromatic heteromonocyclic compound Benzenetriol Benzenoid Benzoate ester Benzoic acid or derivatives Benzoyl Carboxylic acid derivative Carboxylic acid ester Gallic acid or derivatives Galloyl ester Hemiacetal 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 Tannin Tetracarboxylic acid or derivatives logp 2.85 ALOGPS logs -3.01 ALOGPS solubility 7.78e-01 g/l ALOGPS logp 3.41 ChemAxon pka_strongest_acidic 7.53 ChemAxon pka_strongest_basic -5.5 ChemAxon iupac [6-hydroxy-3,4,5-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 OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(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(47)52-9-22-27(54-31(48)11-3-16(37)24(44)17(38)4-11)28(55-32(49)12-5-18(39)25(45)19(40)6-12)29(34(51)53-22)56-33(50)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-46,51H,9H2 ChemAxon inchikey RJINLRBSXMOGAQ-UHFFFAOYSA-N ChemAxon polar_surface_area 377.42 ChemAxon refractivity 178.98 ChemAxon polarizability 72.96 ChemAxon rotatable_bond_count 13 ChemAxon acceptor_count 18 ChemAxon donor_count 13 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 76872 Specdb::MsMs 76873 Specdb::MsMs 76874 Specdb::MsMs 136824 Specdb::MsMs 136825 Specdb::MsMs 136826 Specdb::MsMs 2713627 Specdb::MsMs 2713628 Specdb::MsMs 2713629 Specdb::MsMs 2964795 Specdb::MsMs 2964796 Specdb::MsMs 2964797 Specdb::CMs 62066 Specdb::CMs 786646 Specdb::CMs 786647 Specdb::CMs 786648 Specdb::CMs 786649 Specdb::CMs 786650 Specdb::CMs 786651 Specdb::CMs 786652 Specdb::CMs 786653 Specdb::CMs 786654 HMDB39186 #<Reference:0x000055ce30c1ccb8> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Herbs and Spices Unknown generic Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442