1.0 2010-04-08 22:04:29 UTC 2019-11-26 02:54:34 UTC FDB000224 Ellagic acid acetyl-xyloside Ellagic acid acetyl-xyloside 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-xyloside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Ellagic acid acetyl-xyloside can be found in red raspberry, which makes ellagic acid acetyl-xyloside a potential biomarker for the consumption of this food product. 4-Acetyl-xylosyl-ellagic acid Ellagic acid 4-(4''-acetyl)-a-D-xylopyranoside C21H16O13 476.346 476.059090575 (3R,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 (3R,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 476-66-4 [H][C@]1(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)OC(C)=O InChI=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+/m1/s1 HRUPKKAITRRGMV-ZMMKYTMGSA-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 1,2-diols 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 2-benzopyrans 7,8-dihydroxycoumarins Acetals Carbonyl compounds Carboxylic acid esters Ellagic acids and derivatives Heteroaromatic compounds Hydrocarbon derivatives Isocoumarins and derivatives Lactones Monocarboxylic acids and derivatives Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Pyranones and derivatives Secondary alcohols 1,2-diol 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 2-benzopyran 7,8-dihydroxycoumarin Acetal Alcohol Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid derivative Carboxylic acid ester Coumarin Ellagic_acid Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydrolyzable tannin Isocoumarin Lactone Monocarboxylic acid or derivatives Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenolic glycoside Polyol Pyran Pyranone Secondary alcohol logp 1.44 ALOGPS logs -2.35 ALOGPS solubility 2.13e+00 g/l ALOGPS logp 1.12 ChemAxon pka_strongest_acidic 5.83 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac (3R,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 ChemAxon average_mass 476.346 ChemAxon mono_mass 476.059090575 ChemAxon smiles [H][C@]1(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)OC(C)=O ChemAxon formula C21H16O13 ChemAxon inchi InChI=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+/m1/s1 ChemAxon inchikey HRUPKKAITRRGMV-ZMMKYTMGSA-N ChemAxon polar_surface_area 198.51 ChemAxon refractivity 105.94 ChemAxon polarizability 43.28 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 10 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 48645 Specdb::MsMs 48646 Specdb::MsMs 48647 Specdb::MsMs 151578 Specdb::MsMs 151579 Specdb::MsMs 151580 Specdb::MsMs 3596806 Specdb::MsMs 3596807 Specdb::MsMs 3596808 Specdb::MsMs 3596809 Specdb::MsMs 3596810 Specdb::MsMs 3596811 Red raspberry Type 1 specific Rubus idaeus 32247 0.246925 0.361999989 0.131850004 mg/100 g