1.02010-04-08 22:04:29 UTC2018-05-28 22:34:15 UTCFDB000232Sanguisorbic acid dilactoneA polyphenol compound found in foods of plant origin (PhenolExplorer).C21H10O13470.2963470.0121404063,4-dihydroxy-5-({6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-5-yl}oxy)benzoic acid3,4-dihydroxy-5-({6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-5-yl}oxy)benzoic acidOC(=O)C1=CC(OC2=C3C(=O)OC4=C(O)C(O)=CC5=C4C3=C(OC5=O)C(O)=C2O)=C(O)C(O)=C1InChI=1S/C21H10O13/c22-6-1-4(19(28)29)2-8(12(6)24)32-18-11-10-9-5(20(30)33-17(10)14(26)15(18)27)3-7(23)13(25)16(9)34-21(11)31/h1-3,22-27H,(H,28,29)DBLLWHYTKRSJEV-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-benzopyrans1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoids2-benzopyrans7,8-dihydroxycoumarinsBenzoic acidsBenzoyl derivativesCarboxylic acidsCatecholsDiarylethersEllagic acids and derivativesGallic acid and derivativesHeteroaromatic compoundsHydrocarbon derivativesIsocoumarins and derivativesLactonesMonocarboxylic acids and derivativesOrganic oxidesOxacyclic compoundsPhenol ethersPhenoxy compoundsPolyolsPyranones and derivativesVinylogous esters1-benzopyran1-hydroxy-2-unsubstituted benzenoid1-hydroxy-4-unsubstituted benzenoid2-benzopyran7,8-dihydroxycoumarinAromatic heteropolycyclic compoundBenzenoidBenzoic acidBenzoic acid or derivativesBenzopyranBenzoylCarboxylic acidCarboxylic acid derivativeCatecholCoumarinDiaryl etherDihydroxybenzoic acidEllagic_acidEtherGallic acid or derivativesHeteroaromatic compoundHydrocarbon derivativeHydrolyzable tanninHydroxybenzoic acidIsocoumarinLactoneMonocarboxylic acid or derivativesMonocyclic benzene moietyOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacyclePhenolPhenol etherPhenoxy compoundPolyolPyranPyranoneVinylogous esterlogp2.56logs-3.49solubility1.53e-01 g/llogp2.87pka_strongest_acidic3.91pka_strongest_basic-4.8iupac3,4-dihydroxy-5-({6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-5-yl}oxy)benzoic acidaverage_mass470.2963mono_mass470.012140406smilesOC(=O)C1=CC(OC2=C3C(=O)OC4=C(O)C(O)=CC5=C4C3=C(OC5=O)C(O)=C2O)=C(O)C(O)=C1formulaC21H10O13inchiInChI=1S/C21H10O13/c22-6-1-4(19(28)29)2-8(12(6)24)32-18-11-10-9-5(20(30)33-17(10)14(26)15(18)27)3-7(23)13(25)16(9)34-21(11)31/h1-3,22-27H,(H,28,29)inchikeyDBLLWHYTKRSJEV-UHFFFAOYSA-Npolar_surface_area220.51refractivity108.07polarizability40.97rotatable_bond_count3acceptor_count10donor_count7physiological_charge-3formal_charge0Specdb::CMs19652Specdb::CMs41237Specdb::CMs160674Specdb::CMs160677Specdb::CMs160679Specdb::CMs160680Specdb::CMs160682Specdb::CMs160684Specdb::CMs160686Specdb::CMs160689Specdb::CMs160691Specdb::CMs160693Specdb::CMs160695Specdb::CMs160696Specdb::CMs172695Specdb::CMs280295Specdb::MsMs96519Specdb::MsMs96520Specdb::MsMs96521Specdb::MsMs161010Specdb::MsMs161011Specdb::MsMs161012Specdb::MsMs2278544Specdb::MsMs2278545Specdb::MsMs2278546Specdb::MsMs3087709Specdb::MsMs3087710Specdb::MsMs3087711