1.0 2020-04-06 11:15:45 UTC 2020-04-06 23:43:21 UTC FDB111728 Vanillic acid 4-O-glucuronide C14H16O10 344.272 344.074346715 (2S,3S,4S,5R,6S)-6-(4-carboxy-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (2S,3S,4S,5R,6S)-6-(4-carboxy-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=CC(=C1)C(O)=O InChI=1S/C14H16O10/c1-22-7-4-5(12(18)19)2-3-6(7)23-14-10(17)8(15)9(16)11(24-14)13(20)21/h2-4,8-11,14-17H,1H3,(H,18,19)(H,20,21)/t8-,9-,10+,11-,14+/m0/s1 GRERMCGRRAMWSD-GRZGAGJTSA-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 Acetals Alkyl aryl ethers Anisoles Benzoic acids Benzoyl derivatives Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Hexoses Hydrocarbon derivatives M-methoxybenzoic acids and derivatives Methoxybenzenes O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Phenoxy compounds Polyols Pyrans Secondary alcohols 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 Glucuronic acid or derivatives Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Hydrolyzable tannin Hydroxy acid M-methoxybenzoic acid or derivatives Methoxybenzene Monocyclic benzene moiety Monosaccharide O-glucuronide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol ether Phenolic glycoside Phenoxy compound Polyol Pyran Secondary alcohol logp -0.74 ALOGPS logs -1.59 ALOGPS solubility 8.89e+00 g/l ALOGPS logp -0.78 ChemAxon pka_strongest_acidic 2.94 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3S,4S,5R,6S)-6-(4-carboxy-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid ChemAxon average_mass 344.272 ChemAxon mono_mass 344.074346715 ChemAxon smiles COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=CC(=C1)C(O)=O ChemAxon formula C14H16O10 ChemAxon inchi InChI=1S/C14H16O10/c1-22-7-4-5(12(18)19)2-3-6(7)23-14-10(17)8(15)9(16)11(24-14)13(20)21/h2-4,8-11,14-17H,1H3,(H,18,19)(H,20,21)/t8-,9-,10+,11-,14+/m0/s1 ChemAxon inchikey GRERMCGRRAMWSD-GRZGAGJTSA-N ChemAxon polar_surface_area 162.98 ChemAxon refractivity 73.77 ChemAxon polarizability 31.15 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 10 ChemAxon donor_count 5 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 135987 Specdb::CMs 143721 Specdb::NmrOneD 55662 Specdb::NmrOneD 55663 Specdb::NmrOneD 55664 Specdb::NmrOneD 55665 Specdb::NmrOneD 55666 Specdb::NmrOneD 55667 Specdb::NmrOneD 55668 Specdb::NmrOneD 55669 Specdb::NmrOneD 55670 Specdb::NmrOneD 55671 Specdb::NmrOneD 55672 Specdb::NmrOneD 55673 Specdb::NmrOneD 55674 Specdb::NmrOneD 55675 Specdb::NmrOneD 55676 Specdb::NmrOneD 55677 Specdb::NmrOneD 55678 Specdb::NmrOneD 55679 Specdb::NmrOneD 55680 Specdb::NmrOneD 55681 Specdb::MsMs 3224314 Specdb::MsMs 3224315 Specdb::MsMs 3224316 Specdb::MsMs 3225229 Specdb::MsMs 3225230 Specdb::MsMs 3225231 Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823