1.0 2011-09-21 00:12:54 UTC 2015-07-21 06:57:10 UTC FDB022370 Cotinineglucuronide Cotinineglucuronide is a natural human metabolite of Cotinine generated in the liver by UDP glucuonyltransferase. A cotinine derviative that is dervied through glucuronidation by UDP-glucuronosyltransferases (UGTs) in the liver. 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-b-D-glucopyranuronosyl-3-(1-methyl-5-oxo-2-pyrrolidinyl)- Pyridinium 1-beta-delta-glucopyranuronosyl-3-(1-methyl-5-oxo-2-pyrrolidinyl)- Pyridinium cotinine-glucuronide Cotinine-N-glucuronide C16H20N2O7 352.3392 352.127051004 1-(6-carboxylato-3,4,5-trihydroxyoxan-2-yl)-3-(1-methyl-5-oxopyrrolidin-2-yl)-1λ⁵-pyridin-1-ylium 1-(6-carboxylato-3,4,5-trihydroxyoxan-2-yl)-3-(1-methyl-5-oxopyrrolidin-2-yl)-1λ⁵-pyridin-1-ylium 139427-57-9 CN1C(CCC1=O)C1=C[N+](=CC=C1)C1OC(C(O)C(O)C1O)C([O-])=O InChI=1S/C16H20N2O7/c1-17-9(4-5-10(17)19)8-3-2-6-18(7-8)15-13(22)11(20)12(21)14(25-15)16(23)24/h2-3,6-7,9,11-15,20-22H,4-5H2,1H3 XWZCZWKUGIQPJD-UHFFFAOYSA-N belongs to the class of organic compounds known as n-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through a N-glycosidic bond. N-glucuronides Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aromatic heteromonocyclic compounds Alkaloids and derivatives Azacyclic compounds Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acid salts Carboxylic acids Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Lactams Monocarboxylic acids and derivatives N-alkylpyrrolidines Organic oxides Organic salts Organic zwitterions Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Pyrans Pyridinium derivatives Pyrrolidine-2-ones Pyrrolidinylpyridines Secondary alcohols Tertiary carboxylic acid amides 2-pyrrolidone Alcohol Alkaloid or derivatives Aromatic heteromonocyclic compound Azacycle Beta-hydroxy acid Carbonyl group Carboxamide group Carboxylic acid Carboxylic acid derivative Carboxylic acid salt Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxy acid Lactam Monocarboxylic acid or derivatives N-alkylpyrrolidine N-glucuronide N-glycosyl compound Organic nitrogen compound Organic oxide Organic salt Organic zwitterion Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Polyol Pyran Pyridine Pyridinium Pyrrolidine Pyrrolidinylpyridine Pyrrolidone Secondary alcohol Tertiary carboxylic acid amide a small molecule Solid logp -1.57 ALOGPS logs -1.68 ALOGPS solubility 8.54e+00 g/l ALOGPS logp -5.8 ChemAxon pka_strongest_acidic 2.85 ChemAxon pka_strongest_basic -1.2 ChemAxon iupac 1-(6-carboxylato-3,4,5-trihydroxyoxan-2-yl)-3-(1-methyl-5-oxopyrrolidin-2-yl)-1λ⁵-pyridin-1-ylium ChemAxon average_mass 352.3392 ChemAxon mono_mass 352.127051004 ChemAxon smiles CN1C(CCC1=O)C1=C[N+](=CC=C1)C1OC(C(O)C(O)C1O)C([O-])=O ChemAxon formula C16H20N2O7 ChemAxon inchi InChI=1S/C16H20N2O7/c1-17-9(4-5-10(17)19)8-3-2-6-18(7-8)15-13(22)11(20)12(21)14(25-15)16(23)24/h2-3,6-7,9,11-15,20-22H,4-5H2,1H3 ChemAxon inchikey XWZCZWKUGIQPJD-UHFFFAOYSA-N ChemAxon polar_surface_area 134.24 ChemAxon refractivity 93.8 ChemAxon polarizability 33.72 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 7 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 21182 Specdb::NmrOneD 21183 Specdb::NmrOneD 21184 Specdb::NmrOneD 21185 Specdb::NmrOneD 21186 Specdb::NmrOneD 21187 Specdb::NmrOneD 21188 Specdb::NmrOneD 21189 Specdb::NmrOneD 21190 Specdb::NmrOneD 21191 Specdb::NmrOneD 21192 Specdb::NmrOneD 21193 Specdb::NmrOneD 21194 Specdb::NmrOneD 21195 Specdb::NmrOneD 21196 Specdb::NmrOneD 21197 Specdb::NmrOneD 21198 Specdb::NmrOneD 21199 Specdb::NmrOneD 21200 Specdb::NmrOneD 21201 Specdb::CMs 23399 Specdb::CMs 37890 Specdb::CMs 126824 Specdb::CMs 132921 Specdb::CMs 140655 Specdb::CMs 795741 Specdb::CMs 795742 Specdb::CMs 795743 Specdb::CMs 795744 Specdb::CMs 795745 Specdb::CMs 795746 Specdb::CMs 795747 Specdb::CMs 795748 Specdb::CMs 795749 Specdb::CMs 795750 Specdb::CMs 795751 Specdb::CMs 795752 Specdb::CMs 795753 Specdb::MsMs 87282 Specdb::MsMs 87283 Specdb::MsMs 87284 Specdb::MsMs 149754 Specdb::MsMs 149755 Specdb::MsMs 149756 Specdb::MsMs 2273967 Specdb::MsMs 2273968 Specdb::MsMs 2273969 Specdb::MsMs 3091499 Specdb::MsMs 3091500 Specdb::MsMs 3091501 HMDB01013 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