1.02010-04-08 22:04:29 UTC2019-11-26 02:54:34 UTCFDB000225Ellagic acid acetyl-arabinosideEllagic acid acetyl-arabinoside is a member of the class of compounds known as hydrolyzable tannins. Hydrolyzable tannins 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) 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. Ellagic acid acetyl-arabinoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Ellagic acid acetyl-arabinoside can be found in red raspberry, which makes ellagic acid acetyl-arabinoside a potential biomarker for the consumption of this food product. 4-Acetyl-arabinosyl-ellagic acidEllagic acid 4-(4''-acetyl)-a-D-arabinopyranosideC21H16O13476.3439476.059090598(3S,4R,5R,6S)-4,5-dihydroxy-6-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaen-6-yl}oxy)oxan-3-yl acetate(3S,4R,5R,6S)-4,5-dihydroxy-6-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaen-6-yl}oxy)oxan-3-yl acetate476-66-4CC(=O)O[C@H]1CO[C@@H](OC2=CC3=C4C(OC(=O)C5=CC(O)=C(O)C(OC3=O)=C45)=C2O)[C@H](O)[C@H]1OInChI=1S/C21H16O13/c1-5(22)31-10-4-30-21(16(27)14(10)25)32-9-3-7-12-11-6(19(28)34-18(12)15(9)26)2-8(23)13(24)17(11)33-20(7)29/h2-3,10,14,16,21,23-27H,4H2,1H3/t10-,14-,16+,21-/m0/s1HRUPKKAITRRGMV-GLEFEWGCSA-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 compounds1,2-diols1-benzopyrans1-hydroxy-2-unsubstituted benzenoids2-benzopyrans7,8-dihydroxycoumarinsAcetalsCarbonyl compoundsCarboxylic acid estersEllagic acids and derivativesHeteroaromatic compoundsHydrocarbon derivativesIsocoumarins and derivativesLactonesMonocarboxylic acids and derivativesMonosaccharidesO-glycosyl compoundsOrganic oxidesOxacyclic compoundsOxanesPhenolic glycosidesPyranones and derivativesSecondary alcohols1,2-diol1-benzopyran1-hydroxy-2-unsubstituted benzenoid2-benzopyran7,8-dihydroxycoumarinAcetalAlcoholAromatic heteropolycyclic compoundBenzenoidBenzopyranCarbonyl groupCarboxylic acid derivativeCarboxylic acid esterCoumarinEllagic_acidGlycosyl compoundHeteroaromatic compoundHydrocarbon derivativeHydrolyzable tanninIsocoumarinLactoneMonocarboxylic acid or derivativesMonosaccharideO-glycosyl compoundOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacycleOxanePhenolic glycosidePolyolPyranPyranoneSecondary alcohollogp1.44logs-2.35solubility2.13e+00 g/llogp1.12pka_strongest_acidic5.83pka_strongest_basic-3.6iupac(3S,4R,5R,6S)-4,5-dihydroxy-6-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaen-6-yl}oxy)oxan-3-yl acetateaverage_mass476.3439mono_mass476.059090598smilesCC(=O)O[C@H]1CO[C@@H](OC2=CC3=C4C(OC(=O)C5=CC(O)=C(O)C(OC3=O)=C45)=C2O)[C@H](O)[C@H]1OformulaC21H16O13inchiInChI=1S/C21H16O13/c1-5(22)31-10-4-30-21(16(27)14(10)25)32-9-3-7-12-11-6(19(28)34-18(12)15(9)26)2-8(23)13(24)17(11)33-20(7)29/h2-3,10,14,16,21,23-27H,4H2,1H3/t10-,14-,16+,21-/m0/s1inchikeyHRUPKKAITRRGMV-GLEFEWGCSA-Npolar_surface_area198.51refractivity105.94polarizability43.09rotatable_bond_count4acceptor_count10donor_count5physiological_charge-1formal_charge0Specdb::MsMs102129Specdb::MsMs102130Specdb::MsMs102131Specdb::MsMs167868Specdb::MsMs167869Specdb::MsMs167870Specdb::MsMs3596812Specdb::MsMs3596813Specdb::MsMs3596814Specdb::MsMs3596815Specdb::MsMs3596816Specdb::MsMs3596817Red raspberryType 1specificRubus idaeus322470.1426250.2019999920.083250001mg/100 g