1.0 2019-10-16 14:25:35 UTC 2019-10-16 14:25:35 UTC FDB093707 Ethyl gallate 4-glucuronide C15H18O11 374.298 374.0849114 (2S,3S,4S,5R,6S)-6-[4-(ethoxycarbonyl)-2,6-dihydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (2S,3S,4S,5R,6S)-6-[4-(ethoxycarbonyl)-2,6-dihydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid [H][C@@]1(OC2=C(O)C=C(C=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)11(7(17)4-5)25-15-10(20)8(18)9(19)12(26-15)13(21)22/h3-4,8-10,12,15-20H,2H2,1H3,(H,21,22)/t8-,9-,10+,12-,15+/m0/s1 ZHTVVEZJLVVZOT-YGMDGNCASA-N belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Phenolic glycosides Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 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 Dicarboxylic acids and derivatives Gallic acid and derivatives Hexoses Hydrocarbon derivatives O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenol ethers Phenoxy compounds Polyols Pyrans Resorcinols Secondary alcohols m-Hydroxybenzoic acid 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 Dicarboxylic acid or derivatives Gallic acid or derivatives Glucuronic acid or derivatives Hexose monosaccharide Hydrocarbon derivative Hydroxy acid M-hydroxybenzoic acid ester Monocyclic benzene moiety Monosaccharide O-glucuronide O-glycosyl compound Organic oxide Organoheterocyclic compound Oxacycle Oxane Phenol Phenol ether Phenolic glycoside Phenoxy compound Polyol Pyran Resorcinol Secondary alcohol logp 0.02 ALOGPS logs -1.51 ALOGPS solubility 1.16e+01 g/l ALOGPS logp -0.52 ChemAxon pka_strongest_acidic 2.73 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3S,4S,5R,6S)-6-[4-(ethoxycarbonyl)-2,6-dihydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid ChemAxon average_mass 374.298 ChemAxon mono_mass 374.0849114 ChemAxon smiles [H][C@@]1(OC2=C(O)C=C(C=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)11(7(17)4-5)25-15-10(20)8(18)9(19)12(26-15)13(21)22/h3-4,8-10,12,15-20H,2H2,1H3,(H,21,22)/t8-,9-,10+,12-,15+/m0/s1 ChemAxon inchikey ZHTVVEZJLVVZOT-YGMDGNCASA-N ChemAxon polar_surface_area 183.21 ChemAxon refractivity 80.79 ChemAxon polarizability 34.51 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 10 ChemAxon donor_count 6 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 135667 Specdb::CMs 143401 Specdb::CMs 150875 Specdb::CMs 150878 Specdb::CMs 150880 Specdb::CMs 150883 Specdb::CMs 150885 Specdb::CMs 279817 Specdb::NmrOneD 71952 Specdb::NmrOneD 71953 Specdb::NmrOneD 71954 Specdb::NmrOneD 71955 Specdb::NmrOneD 71956 Specdb::NmrOneD 71957 Specdb::NmrOneD 71958 Specdb::NmrOneD 71959 Specdb::NmrOneD 71960 Specdb::NmrOneD 71961 Specdb::NmrOneD 71962 Specdb::NmrOneD 71963 Specdb::NmrOneD 71964 Specdb::NmrOneD 71965 Specdb::NmrOneD 71966 Specdb::NmrOneD 71967 Specdb::NmrOneD 71968 Specdb::NmrOneD 71969 Specdb::NmrOneD 71970 Specdb::NmrOneD 71971 Specdb::MsMs 2426785 Specdb::MsMs 2426786 Specdb::MsMs 2426787 Specdb::MsMs 2511924 Specdb::MsMs 2511925 Specdb::MsMs 2511926 FOBI:030366