1.0 2010-04-08 22:13:53 UTC 2019-11-26 03:16:32 UTC FDB018710 1,2,6-Trigalloyl-beta-D-glucopyranose Isolated from Rubus fruticosus (blackberry) and Rubus idaeus (raspberry). 1,2,6-Trigalloyl-beta-D-glucopyranose is found in many foods, some of which are fruits, pomegranate, garden rhubarb, and red raspberry. 1-O,2-O,6-O-Trigalloyl-beta-D-glucose 1,2,6-tri-O-Galloyl-beta-D-glucose beta-D-Glucopyranose, 1,2,6-tris(3,4,5-trihydroxybenzoate) C27H24O18 636.4687 636.096263964 4,5-dihydroxy-2-(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate 4,5-dihydroxy-2-(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate 79886-49-0 OC1C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)OC1COC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)22(38)23(44-25(40)9-3-13(30)19(35)14(31)4-9)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2 LLENXGNWVNSBQG-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 a hydrolyzable tannin logp 1.96 ALOGPS logs -2.74 ALOGPS solubility 1.17e+00 g/l ALOGPS logp 1.82 ChemAxon pka_strongest_acidic 7.63 ChemAxon pka_strongest_basic -5.5 ChemAxon iupac 4,5-dihydroxy-2-(3,4,5-trihydroxybenzoyloxy)-6-[(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(OC(=O)C2=CC(O)=C(O)C(O)=C2)OC1COC(=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)42-7-17-21(37)22(38)23(44-25(40)9-3-13(30)19(35)14(31)4-9)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 LLENXGNWVNSBQG-UHFFFAOYSA-N ChemAxon polar_surface_area 310.66 ChemAxon refractivity 143.22 ChemAxon polarizability 59.2 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 15 ChemAxon donor_count 11 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 21733 Specdb::CMs 594805 Specdb::CMs 594806 Specdb::CMs 594807 Specdb::CMs 594808 Specdb::CMs 594809 Specdb::CMs 594810 Specdb::CMs 594811 Specdb::CMs 594812 Specdb::CMs 594813 Specdb::CMs 594814 Specdb::CMs 594815 Specdb::CMs 594816 Specdb::CMs 594817 Specdb::CMs 594818 Specdb::CMs 594819 Specdb::CMs 594820 Specdb::CMs 594821 Specdb::CMs 594822 Specdb::CMs 594823 Specdb::CMs 594824 Specdb::CMs 594825 Specdb::CMs 594826 Specdb::CMs 594827 Specdb::CMs 594828 Specdb::MsMs 46059 Specdb::MsMs 46060 Specdb::MsMs 46061 Specdb::MsMs 113319 Specdb::MsMs 113320 Specdb::MsMs 113321 Specdb::MsMs 2292054 Specdb::MsMs 2292055 Specdb::MsMs 2292056 Specdb::MsMs 2646183 Specdb::MsMs 2646184 Specdb::MsMs 2646185 HMDB39182 27395 #<Reference:0x000055ce3282d9e8> Fruits Unknown generic Garden rhubarb Type 1 specific Rheum rhabarbarum 3621 Pomegranate Type 1 specific Punica granatum 22663 Red raspberry Type 1 specific Rubus idaeus 32247 Anti-oxidant 502 A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides. In European countries, E-numbers for permitted antioxidant food additives are from E 300 to E 324. Beta-adrenergic receptor blocker 727 Any agent that acts on an adrenergic receptor or affects the life cycle of an adrenergic transmitter. Topoisomerase-II inhibitor 1366 A topoisomerase inhibitor that inhibits DNA topoisomerase (ATP-hydrolysing), EC 5.99.1.3 (topoisomerase II), which catalyses ATP-dependent breakage of both strands of DNA, passage of the unbroken strands through the breaks, and rejoining of the broken strands. Xanthine oxidase inhibitor 1431 An EC 1.17.3.* (oxidoreductase acting on CH or CH2 with oxygen as acceptor) inhibitor that interferes with the action of xanthine oxidase (EC 1.17.3.2).