1.02010-04-08 22:04:29 UTC2019-11-26 02:54:34 UTCFDB000223Ellagic acid arabinosideEllagic acid 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 arabinoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Ellagic acid arabinoside can be found in red raspberry, which makes ellagic acid arabinoside a potential biomarker for the consumption of this food product. 4-Arabinosyl-ellagic acidEllagic acid 4-a-L-arabinofuranosideC19H14O12434.309434.0485258917,13,14-trihydroxy-6-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione7,13,14-trihydroxy-6-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione302-72-7[H][C@]1(O)CO[C@@]([H])(OC2=CC3=C4C(OC(=O)C5=CC(O)=C(O)C(OC3=O)=C45)=C2O)[C@]([H])(O)[C@@]1([H])OInChI=1S/C19H14O12/c20-6-1-4-9-10-5(18(27)30-15(9)12(6)23)2-8(13(24)16(10)31-17(4)26)29-19-14(25)11(22)7(21)3-28-19/h1-2,7,11,14,19-25H,3H2/t7-,11-,14+,19-/m0/s1KNURQRIPZJJYQO-FYZLSVPNSA-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 benzenoids2-benzopyrans7,8-dihydroxycoumarinsAcetalsEllagic acids and derivativesHeteroaromatic compoundsHydrocarbon derivativesIsocoumarins and derivativesLactonesMonosaccharidesO-glycosyl compoundsOrganic oxidesOxacyclic compoundsOxanesPhenolic glycosidesPolyolsPyranones and derivativesSecondary alcohols1-benzopyran1-hydroxy-2-unsubstituted benzenoid2-benzopyran7,8-dihydroxycoumarinAcetalAlcoholAromatic heteropolycyclic compoundBenzenoidBenzopyranCoumarinEllagic_acidGlycosyl compoundHeteroaromatic compoundHydrocarbon derivativeHydrolyzable tanninIsocoumarinLactoneMonosaccharideO-glycosyl compoundOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacycleOxanePhenolic glycosidePolyolPyranPyranoneSecondary alcohollogp0.77logs-2.11solubility3.40e+00 g/llogp0.68pka_strongest_acidic5.83pka_strongest_basic-3.5iupac7,13,14-trihydroxy-6-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dioneaverage_mass434.309mono_mass434.048525891smiles[H][C@]1(O)CO[C@@]([H])(OC2=CC3=C4C(OC(=O)C5=CC(O)=C(O)C(OC3=O)=C45)=C2O)[C@]([H])(O)[C@@]1([H])OformulaC19H14O12inchiInChI=1S/C19H14O12/c20-6-1-4-9-10-5(18(27)30-15(9)12(6)23)2-8(13(24)16(10)31-17(4)26)29-19-14(25)11(22)7(21)3-28-19/h1-2,7,11,14,19-25H,3H2/t7-,11-,14+,19-/m0/s1inchikeyKNURQRIPZJJYQO-FYZLSVPNSA-Npolar_surface_area192.44refractivity96.79polarizability39.16rotatable_bond_count2acceptor_count10donor_count6physiological_charge-1formal_charge0Specdb::MsMs95796Specdb::MsMs95797Specdb::MsMs95798Specdb::MsMs160134Specdb::MsMs160135Specdb::MsMs160136Specdb::MsMs3596800Specdb::MsMs3596801Specdb::MsMs3596802Specdb::MsMs3596803Specdb::MsMs3596804Specdb::MsMs3596805Red raspberryType 1specificRubus idaeus322471.64152.2750000951.008000016mg/100 g