1.0 2019-10-15 21:03:10 UTC 2019-10-15 21:03:11 UTC FDB093642 4-Methylgallic acid 3-glucuronide C14H16O11 360.271 360.069261335 (2S,4S,6S)-6-(5-carboxy-3-hydroxy-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (2S,4S,6S)-6-(5-carboxy-3-hydroxy-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid [H][C@@]1(OC2=CC(=CC(O)=C2OC)C(O)=O)O[C@]([H])(C(O)=O)C([H])(O)[C@]([H])(O)C1([H])O InChI=1S/C14H16O11/c1-23-10-5(15)2-4(12(19)20)3-6(10)24-14-9(18)7(16)8(17)11(25-14)13(21)22/h2-3,7-9,11,14-18H,1H3,(H,19,20)(H,21,22)/t7-,8?,9?,11-,14+/m0/s1 OEYVJQPXEVSKDH-NJNVDNPHSA-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 Alkyl aryl ethers Anisoles Benzoic acids Benzoyl derivatives Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Gallic acid and derivatives Hexoses Hydrocarbon derivatives Methoxybenzenes Methoxyphenols O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes P-methoxybenzoic acids and derivatives Phenolic glycosides Phenoxy compounds Polyols Pyrans Secondary alcohols 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 1-o-glucuronide Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteromonocyclic compound Benzenoid Benzoic acid Benzoic acid or derivatives Benzoyl Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Dicarboxylic acid or derivatives Ether Gallic acid or derivatives Glucuronic acid or derivatives Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Hydrolyzable tannin Hydroxy acid Hydroxybenzoic acid Methoxybenzene Methoxyphenol Monocyclic benzene moiety Monosaccharide O-glucuronide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane P-methoxybenzoic acid or derivatives Phenol Phenol ether Phenolic glycoside Phenoxy compound Polyol Pyran Secondary alcohol logp -0.11 ALOGPS logs -1.46 ALOGPS solubility 1.25e+01 g/l ALOGPS logp -1.1 ChemAxon pka_strongest_acidic 2.7 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,4S,6S)-6-(5-carboxy-3-hydroxy-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid ChemAxon average_mass 360.271 ChemAxon mono_mass 360.069261335 ChemAxon smiles [H][C@@]1(OC2=CC(=CC(O)=C2OC)C(O)=O)O[C@]([H])(C(O)=O)C([H])(O)[C@]([H])(O)C1([H])O ChemAxon formula C14H16O11 ChemAxon inchi InChI=1S/C14H16O11/c1-23-10-5(15)2-4(12(19)20)3-6(10)24-14-9(18)7(16)8(17)11(25-14)13(21)22/h2-3,7-9,11,14-18H,1H3,(H,19,20)(H,21,22)/t7-,8?,9?,11-,14+/m0/s1 ChemAxon inchikey OEYVJQPXEVSKDH-NJNVDNPHSA-N ChemAxon polar_surface_area 183.21 ChemAxon refractivity 75.75 ChemAxon polarizability 31.98 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 11 ChemAxon donor_count 6 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 131372 Specdb::CMs 139106 Specdb::MsMs 2727829 Specdb::MsMs 2727830 Specdb::MsMs 2727831 Specdb::MsMs 2980628 Specdb::MsMs 2980629 Specdb::MsMs 2980630 Specdb::NmrOneD 73752 Specdb::NmrOneD 73753 Specdb::NmrOneD 73754 Specdb::NmrOneD 73755 Specdb::NmrOneD 73756 Specdb::NmrOneD 73757 Specdb::NmrOneD 73758 Specdb::NmrOneD 73759 Specdb::NmrOneD 73760 Specdb::NmrOneD 73761 Specdb::NmrOneD 73762 Specdb::NmrOneD 73763 Specdb::NmrOneD 73764 Specdb::NmrOneD 73765 Specdb::NmrOneD 73766 Specdb::NmrOneD 73767 Specdb::NmrOneD 73768 Specdb::NmrOneD 73769 Specdb::NmrOneD 73770 Specdb::NmrOneD 73771 FOBI:08691