1.02011-03-22 22:52:05 UTC2018-05-29 01:52:26 UTCFDB000235Gallagic acidConstituent of Punica granatum (pomegranate) [CCD]C28H12O16604.3853604.0125343364,5,6,12,19,20,21,27-octahydroxy-10,14,25,29-tetraoxaoctacyclo[14.14.2.0²,¹¹.0³,⁸.0¹³,³¹.0¹⁷,²⁶.0¹⁸,²³.0²⁸,³²]dotriaconta-1(31),2(11),3(8),4,6,12,16(32),18(23),19,21,27-undecaene-9,15,24,30-tetrone4,5,6,12,19,20,21,27-octahydroxy-10,14,25,29-tetraoxaoctacyclo[14.14.2.0²,¹¹.0³,⁸.0¹³,³¹.0¹⁷,²⁶.0¹⁸,²³.0²⁸,³²]dotriaconta-1(31),2(11),3(8),4,6,12,16(32),18(23),19,21,27-undecaene-9,15,24,30-tetroneOC1=CC2=C(C3C(OC2=O)C(O)=C2OC(=O)C4=C5C(OC(=O)C3=C25)=C(O)C2=C4C3=C(C=C(O)C(O)=C3O)C(=O)O2)C(O)=C1OInChI=1S/C28H12O16/c29-5-1-3-7(17(33)15(5)31)9-13-11-12-14(28(40)44-23(11)19(35)21(9)41-25(3)37)10-8-4(2-6(30)16(32)18(8)34)26(38)42-22(10)20(36)24(12)43-27(13)39/h1-2,9,21,29-36HFMQVGTFRDKFGPD-UHFFFAOYSA-N belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.Hydrolyzable tanninsOrganic compoundsPhenylpropanoids and polyketidesTanninsHydrolyzable tanninsAromatic heteropolycyclic compounds1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoidsAcetalsBenzoyl derivativesCarboxylic acid estersCatecholsDiarylethersGalloyl estersHydrocarbon derivativesLactonesMonosaccharidesOrganic oxidesOxacyclic compoundsOxanesPhenol ethersPhenoxy compoundsPolyolsPyrogallols and derivativesm-Hydroxybenzoic acid estersp-Hydroxybenzoic acid alkyl esters1-hydroxy-2-unsubstituted benzenoid1-hydroxy-4-unsubstituted benzenoidAcetalAromatic heteropolycyclic compoundBenzenetriolBenzenoidBenzoate esterBenzoic acid or derivativesBenzoylCarboxylic acid derivativeCarboxylic acid esterCatecholDiaryl etherDihydroxybenzoic acidEtherGallic acid or derivativesGalloyl esterHydrocarbon derivativeHydrolyzable tanninLactoneM-hydroxybenzoic acid esterMonocyclic benzene moietyMonosaccharideOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacycleOxaneP-hydroxybenzoic acid alkyl esterP-hydroxybenzoic acid esterPhenolPhenol etherPhenoxy compoundPolyolPyrogallol derivativelogp2.77logs-2.97solubility6.41e-01 g/llogp1.33pka_strongest_acidic4.25pka_strongest_basic-4.9iupac4,5,6,12,19,20,21,27-octahydroxy-10,14,25,29-tetraoxaoctacyclo[14.14.2.0²,¹¹.0³,⁸.0¹³,³¹.0¹⁷,²⁶.0¹⁸,²³.0²⁸,³²]dotriaconta-1(31),2(11),3(8),4,6,12,16(32),18(23),19,21,27-undecaene-9,15,24,30-tetroneaverage_mass604.3853mono_mass604.012534336smilesOC1=CC2=C(C3C(OC2=O)C(O)=C2OC(=O)C4=C5C(OC(=O)C3=C25)=C(O)C2=C4C3=C(C=C(O)C(O)=C3O)C(=O)O2)C(O)=C1OformulaC28H12O16inchiInChI=1S/C28H12O16/c29-5-1-3-7(17(33)15(5)31)9-13-11-12-14(28(40)44-23(11)19(35)21(9)41-25(3)37)10-8-4(2-6(30)16(32)18(8)34)26(38)42-22(10)20(36)24(12)43-27(13)39/h1-2,9,21,29-36HinchikeyFMQVGTFRDKFGPD-UHFFFAOYSA-Npolar_surface_area267.04refractivity140.85polarizability54.04rotatable_bond_count0acceptor_count12donor_count8physiological_charge-1formal_charge0Specdb::CMs21421Specdb::CMs41238Specdb::CMs475000Specdb::CMs475001Specdb::CMs475002Specdb::CMs475003Specdb::CMs475004Specdb::CMs475005Specdb::CMs475006Specdb::CMs475007Specdb::CMs475008Specdb::CMs475009Specdb::CMs475010Specdb::CMs475011Specdb::CMs475012Specdb::CMs475013Specdb::CMs475014Specdb::CMs475015Specdb::CMs475016Specdb::CMs475017Specdb::CMs475018Specdb::CMs475019Specdb::CMs475020Specdb::CMs475021Specdb::CMs475022Specdb::MsMs313654Specdb::MsMs313655Specdb::MsMs313656Specdb::MsMs359191Specdb::MsMs359192Specdb::MsMs359193Specdb::MsMs2742937Specdb::MsMs2742938Specdb::MsMs2742939Specdb::MsMs2935250Specdb::MsMs2935251Specdb::MsMs2935252HMDB29275