1.0 2019-10-16 14:25:33 UTC 2019-10-16 14:25:33 UTC FDB093706 Ethyl gallate 3-glucuronide C15H18O11 374.298 374.0849114 (2S,3S,4S,5R,6S)-6-[5-(ethoxycarbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (2S,3S,4S,5R,6S)-6-[5-(ethoxycarbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid [H][C@@]1(OC2=CC(=CC(O)=C2O)C(=O)OCC)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O InChI=1S/C15H18O11/c1-2-24-14(23)5-3-6(16)8(17)7(4-5)25-15-11(20)9(18)10(19)12(26-15)13(21)22/h3-4,9-12,15-20H,2H2,1H3,(H,21,22)/t9-,10-,11+,12-,15+/m0/s1 AYYKZKTZUDGRGL-QKZHPOIUSA-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 heteromonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acetals Benzoyl derivatives Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acid esters Carboxylic acids Catechols Dicarboxylic acids and derivatives Gallic acid and derivatives Hexoses Hydrocarbon derivatives O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenol ethers Phenolic glycosides Phenoxy compounds Polyols Pyrans Secondary alcohols m-Hydroxybenzoic acid esters p-Hydroxybenzoic acid alkyl esters 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 1-o-glucuronide Acetal Alcohol Aromatic heteromonocyclic compound Benzenoid Benzoate ester Benzoic acid or derivatives Benzoyl Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Catechol Dicarboxylic acid or derivatives Dihydroxybenzoic acid Gallic acid or derivatives Glucuronic acid or derivatives Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Hydrolyzable tannin Hydroxy acid M-hydroxybenzoic acid ester Monocyclic benzene moiety Monosaccharide O-glucuronide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane P-hydroxybenzoic acid alkyl ester P-hydroxybenzoic acid ester Phenol Phenol ether Phenolic glycoside Phenoxy compound Polyol Pyran Secondary alcohol logp -0.00 ALOGPS logs -1.47 ALOGPS solubility 1.26e+01 g/l ALOGPS logp -0.52 ChemAxon pka_strongest_acidic 2.64 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3S,4S,5R,6S)-6-[5-(ethoxycarbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid ChemAxon average_mass 374.298 ChemAxon mono_mass 374.0849114 ChemAxon smiles [H][C@@]1(OC2=CC(=CC(O)=C2O)C(=O)OCC)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O ChemAxon formula C15H18O11 ChemAxon inchi InChI=1S/C15H18O11/c1-2-24-14(23)5-3-6(16)8(17)7(4-5)25-15-11(20)9(18)10(19)12(26-15)13(21)22/h3-4,9-12,15-20H,2H2,1H3,(H,21,22)/t9-,10-,11+,12-,15+/m0/s1 ChemAxon inchikey AYYKZKTZUDGRGL-QKZHPOIUSA-N ChemAxon polar_surface_area 183.21 ChemAxon refractivity 80.79 ChemAxon polarizability 34.33 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 10 ChemAxon donor_count 6 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 131852 Specdb::CMs 139586 Specdb::CMs 168361 Specdb::MsMs 2705489 Specdb::MsMs 2705490 Specdb::MsMs 2705491 Specdb::MsMs 2803636 Specdb::MsMs 2803637 Specdb::MsMs 2803638 Specdb::MsMs 2874890 Specdb::MsMs 2874891 Specdb::MsMs 2874892 Specdb::MsMs 3003544 Specdb::MsMs 3003545 Specdb::MsMs 3003546 Specdb::NmrOneD 71932 Specdb::NmrOneD 71933 Specdb::NmrOneD 71934 Specdb::NmrOneD 71935 Specdb::NmrOneD 71936 Specdb::NmrOneD 71937 Specdb::NmrOneD 71938 Specdb::NmrOneD 71939 Specdb::NmrOneD 71940 Specdb::NmrOneD 71941 Specdb::NmrOneD 71942 Specdb::NmrOneD 71943 Specdb::NmrOneD 71944 Specdb::NmrOneD 71945 Specdb::NmrOneD 71946 Specdb::NmrOneD 71947 Specdb::NmrOneD 71948 Specdb::NmrOneD 71949 Specdb::NmrOneD 71950 Specdb::NmrOneD 71951 Specdb::NmrOneD 76372 Specdb::NmrOneD 76373 Specdb::NmrOneD 76374 Specdb::NmrOneD 76375 Specdb::NmrOneD 76376 FOBI:030366