1.0 2010-04-08 22:04:29 UTC 2019-11-26 02:54:34 UTC FDB000223 Ellagic acid arabinoside Ellagic 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 acid Ellagic acid 4-a-L-arabinofuranoside C19H14O12 434.309 434.048525891 7,13,14-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-dione 7,13,14-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-dione 302-72-7 [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])O InChI=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/s1 KNURQRIPZJJYQO-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 tannins Organic compounds Phenylpropanoids and polyketides Tannins Hydrolyzable tannins Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 2-benzopyrans 7,8-dihydroxycoumarins Acetals Ellagic acids and derivatives Heteroaromatic compounds Hydrocarbon derivatives Isocoumarins and derivatives Lactones Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Polyols Pyranones and derivatives Secondary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 2-benzopyran 7,8-dihydroxycoumarin Acetal Alcohol Aromatic heteropolycyclic compound Benzenoid Benzopyran Coumarin Ellagic_acid Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydrolyzable tannin Isocoumarin Lactone Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenolic glycoside Polyol Pyran Pyranone Secondary alcohol logp 0.77 ALOGPS logs -2.11 ALOGPS solubility 3.40e+00 g/l ALOGPS logp 0.68 ChemAxon pka_strongest_acidic 5.83 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac 7,13,14-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-dione ChemAxon average_mass 434.309 ChemAxon mono_mass 434.048525891 ChemAxon smiles [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])O ChemAxon formula C19H14O12 ChemAxon inchi InChI=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/s1 ChemAxon inchikey KNURQRIPZJJYQO-FYZLSVPNSA-N ChemAxon polar_surface_area 192.44 ChemAxon refractivity 96.79 ChemAxon polarizability 39.16 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 10 ChemAxon donor_count 6 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 95796 Specdb::MsMs 95797 Specdb::MsMs 95798 Specdb::MsMs 160134 Specdb::MsMs 160135 Specdb::MsMs 160136 Specdb::MsMs 3596800 Specdb::MsMs 3596801 Specdb::MsMs 3596802 Specdb::MsMs 3596803 Specdb::MsMs 3596804 Specdb::MsMs 3596805 Red raspberry Type 1 specific Rubus idaeus 32247 1.6415 2.275000095 1.008000016 mg/100 g