1.02010-04-08 22:13:53 UTC2019-11-26 03:16:32 UTCFDB0187101,2,6-Trigalloyl-beta-D-glucopyranoseIsolated 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-glucose1,2,6-tri-O-Galloyl-beta-D-glucosebeta-D-Glucopyranose, 1,2,6-tris(3,4,5-trihydroxybenzoate)C27H24O18636.4687636.0962639644,5-dihydroxy-2-(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate4,5-dihydroxy-2-(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate79886-49-0OC1C(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)=C1InChI=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,7H2LLENXGNWVNSBQG-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).TanninsOrganic compoundsPhenylpropanoids and polyketidesTanninsAromatic heteromonocyclic compounds1,2-diols1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoidsAcetalsBenzoyl derivativesCarboxylic acid estersGalloyl estersHydrocarbon derivativesMonosaccharidesOrganic oxidesOxacyclic compoundsOxanesPyrogallols and derivativesSecondary alcoholsTricarboxylic acids and derivativesm-Hydroxybenzoic acid estersp-Hydroxybenzoic acid alkyl esters1,2-diol1-hydroxy-2-unsubstituted benzenoid1-hydroxy-4-unsubstituted benzenoidAcetalAlcoholAromatic heteromonocyclic compoundBenzenetriolBenzenoidBenzoate esterBenzoic acid or derivativesBenzoylCarboxylic acid derivativeCarboxylic acid esterGallic acid or derivativesGalloyl esterHydrocarbon derivativeM-hydroxybenzoic acid esterMonocyclic benzene moietyMonosaccharideOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacycleOxaneP-hydroxybenzoic acid alkyl esterP-hydroxybenzoic acid esterPhenolPolyolPyrogallol derivativeSecondary alcoholTanninTricarboxylic acid or derivativesa hydrolyzable tanninlogp1.96logs-2.74solubility1.17e+00 g/llogp1.82pka_strongest_acidic7.63pka_strongest_basic-5.5iupac4,5-dihydroxy-2-(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoateaverage_mass636.4687mono_mass636.096263964smilesOC1C(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)=C1formulaC27H24O18inchiInChI=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,7H2inchikeyLLENXGNWVNSBQG-UHFFFAOYSA-Npolar_surface_area310.66refractivity143.22polarizability59.2rotatable_bond_count10acceptor_count15donor_count11physiological_charge0formal_charge0Specdb::CMs21733Specdb::CMs594805Specdb::CMs594806Specdb::CMs594807Specdb::CMs594808Specdb::CMs594809Specdb::CMs594810Specdb::CMs594811Specdb::CMs594812Specdb::CMs594813Specdb::CMs594814Specdb::CMs594815Specdb::CMs594816Specdb::CMs594817Specdb::CMs594818Specdb::CMs594819Specdb::CMs594820Specdb::CMs594821Specdb::CMs594822Specdb::CMs594823Specdb::CMs594824Specdb::CMs594825Specdb::CMs594826Specdb::CMs594827Specdb::CMs594828Specdb::MsMs46059Specdb::MsMs46060Specdb::MsMs46061Specdb::MsMs113319Specdb::MsMs113320Specdb::MsMs113321Specdb::MsMs2292054Specdb::MsMs2292055Specdb::MsMs2292056Specdb::MsMs2646183Specdb::MsMs2646184Specdb::MsMs2646185HMDB3918227395#<Reference:0x000055567552e948>FruitsUnknowngenericGarden rhubarbType 1specificRheum rhabarbarum3621PomegranateType 1specificPunica granatum22663Red raspberryType 1specificRubus idaeus32247antioxidant502A 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 blocker727Any agent that acts on an adrenergic receptor or affects the life cycle of an adrenergic transmitter.topoisomerase-II inhibitor1366A 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 inhibitor1431An 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).