1.0 2011-09-21 01:24:47 UTC 2015-07-21 06:59:07 UTC FDB027465 1-Salicylate glucuronide 1-salicylate glucuronide is a natural human metabolite of 1-salicylate generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. [HMDB] 1-salicylic acid glucuronide C13H14O9 314.2449 314.063782046 (2S,3S,4S,5R,6S)-6-(2-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 1-salicylate glucuronide 7695-70-7 O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC=C2C(O)=O)O[C@@H]([C@H]1O)C(O)=O InChI=1S/C13H14O9/c14-7-8(15)10(12(19)20)22-13(9(7)16)21-6-4-2-1-3-5(6)11(17)18/h1-4,7-10,13-16H,(H,17,18)(H,19,20)/t7-,8-,9+,10-,13+/m0/s1 JSCWDKKMLIQCMR-CDHFTJPESA-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 Acetals Benzoic acids Benzoyl derivatives Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Hexoses Hydrocarbon derivatives O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenol ethers Phenoxy compounds Polyols Pyrans Secondary alcohols 1-o-glucuronide Acetal Alcohol 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 Glucuronic acid or derivatives Hexose monosaccharide Hydrocarbon derivative Hydroxy acid Monocyclic benzene moiety Monosaccharide O-glucuronide O-glycosyl compound Organic oxide Organoheterocyclic compound Oxacycle Oxane Phenol ether Phenolic glycoside Phenoxy compound Polyol Pyran Secondary alcohol benzoic acids beta-D-glucosiduronic acid Solid logp -0.46 ALOGPS logs -1.24 ALOGPS solubility 1.81e+01 g/l ALOGPS logp -0.62 ChemAxon pka_strongest_acidic 2.9 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3S,4S,5R,6S)-6-(2-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid ChemAxon average_mass 314.2449 ChemAxon mono_mass 314.063782046 ChemAxon smiles O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC=C2C(O)=O)O[C@@H]([C@H]1O)C(O)=O ChemAxon formula C13H14O9 ChemAxon inchi InChI=1S/C13H14O9/c14-7-8(15)10(12(19)20)22-13(9(7)16)21-6-4-2-1-3-5(6)11(17)18/h1-4,7-10,13-16H,(H,17,18)(H,19,20)/t7-,8-,9+,10-,13+/m0/s1 ChemAxon inchikey JSCWDKKMLIQCMR-CDHFTJPESA-N ChemAxon polar_surface_area 153.75 ChemAxon refractivity 67.31 ChemAxon polarizability 28.06 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22131 Specdb::CMs 39438 Specdb::CMs 147099 Specdb::MsMs 85620 Specdb::MsMs 85621 Specdb::MsMs 85622 Specdb::MsMs 147753 Specdb::MsMs 147754 Specdb::MsMs 147755 Specdb::MsMs 2359092 Specdb::MsMs 2359093 Specdb::MsMs 2359094 Specdb::MsMs 2603864 Specdb::MsMs 2603865 Specdb::MsMs 2603866 Specdb::NmrOneD 150620 Specdb::NmrOneD 150621 Specdb::NmrOneD 150622 Specdb::NmrOneD 150623 Specdb::NmrOneD 150624 Specdb::NmrOneD 150625 Specdb::NmrOneD 150626 Specdb::NmrOneD 150627 Specdb::NmrOneD 150628 Specdb::NmrOneD 150629 Specdb::NmrOneD 150630 Specdb::NmrOneD 150631 Specdb::NmrOneD 150632 Specdb::NmrOneD 150633 Specdb::NmrOneD 150634 Specdb::NmrOneD 150635 Specdb::NmrOneD 150636 Specdb::NmrOneD 150637 Specdb::NmrOneD 150638 Specdb::NmrOneD 150639 HMDB10313 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 Beta-glucuronidase P08236 GUSB UDP-glucuronosyltransferase 1-1 P22309 UGT1A1 UDP-glucuronosyltransferase 1-3 P35503 UGT1A3 UDP-glucuronosyltransferase 1-4 P22310 UGT1A4 UDP-glucuronosyltransferase 1-5 P35504 UGT1A5 UDP-glucuronosyltransferase 1-6 P19224 UGT1A6 UDP-glucuronosyltransferase 1-9 O60656 UGT1A9 UDP-glucuronosyltransferase 2A1 Q9Y4X1 UGT2A1 UDP-glucuronosyltransferase 2A3 Q6UWM9 UGT2A3 UDP-glucuronosyltransferase 2B11 O75310 UGT2B11 UDP-glucuronosyltransferase 2B15 P54855 UGT2B15 UDP-glucuronosyltransferase 2B17 O75795 UGT2B17 UDP-glucuronosyltransferase 2B28 Q9BY64 UGT2B28 UDP-glucuronosyltransferase 2B4 P06133 UGT2B4 UDP-glucuronosyltransferase 2B7 P16662 UGT2B7