1.0 2011-09-21 00:16:40 UTC 2018-05-02 12:32:42 UTC FDB022597 Hydroxycotinine Quantitatively, the most important metabolite of nicotine in most mammalian species is cotinine. In humans, about 70 to 80% of nicotine is converted to cotinine. 3-Hydroxycotinine (3HC) is the main nicotine metabolite detected in smokers urine. It is also excreted as a glucuronide conjugate (3HC-Gluc). 3HC and 3HC-Gluc account for 40-60% of the nicotine dose in urine. [HMDB] (3R-trans)-3-hydroxy-1-methyl-5-(3-pyridinyl)-2-Pyrrolidinone 3-Hydroxy-1-methyl-5-(3-pyridinyl)-2-pyrrolidinone 3-Hydroxycotinine trans-3-Hydroxycotinine trans-3'-hydroxycotinine C10H12N2O2 192.2145 192.089877638 (5S)-3-hydroxy-1-methyl-5-(pyridin-3-yl)pyrrolidin-2-one hydroxycotinine 34834-67-8 CN1[C@@H](CC(O)C1=O)C1=CN=CC=C1 InChI=1S/C10H12N2O2/c1-12-8(5-9(13)10(12)14)7-3-2-4-11-6-7/h2-4,6,8-9,13H,5H2,1H3/t8-,9?/m0/s1 XOKCJXZZNAUIQN-IENPIDJESA-N belongs to the class of organic compounds known as pyrrolidinylpyridines. Pyrrolidinylpyridines are compounds containing a pyrrolidinylpyridine ring system, which consists of a pyrrolidine ring linked to a pyridine ring. Pyrrolidinylpyridines Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Aromatic heteromonocyclic compounds Alkaloids and derivatives Azacyclic compounds Carbonyl compounds Heteroaromatic compounds Hydrocarbon derivatives Lactams N-alkylpyrrolidines Organic oxides Organonitrogen compounds Organopnictogen compounds Pyrrolidine-2-ones Secondary alcohols Tertiary carboxylic acid amides 2-pyrrolidone Alcohol Alkaloid or derivatives Aromatic heteromonocyclic compound Azacycle Carbonyl group Carboxamide group Carboxylic acid derivative Heteroaromatic compound Hydrocarbon derivative Lactam N-alkylpyrrolidine Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Pyrrolidine Pyrrolidinylpyridine Pyrrolidone Secondary alcohol Tertiary carboxylic acid amide Solid logp -0.32 ALOGPS logs -0.61 ALOGPS solubility 4.77e+01 g/l ALOGPS logp -0.73 ChemAxon pka_strongest_acidic 13.11 ChemAxon pka_strongest_basic 4.79 ChemAxon iupac (5S)-3-hydroxy-1-methyl-5-(pyridin-3-yl)pyrrolidin-2-one ChemAxon average_mass 192.2145 ChemAxon mono_mass 192.089877638 ChemAxon smiles CN1[C@@H](CC(O)C1=O)C1=CN=CC=C1 ChemAxon formula C10H12N2O2 ChemAxon inchi InChI=1S/C10H12N2O2/c1-12-8(5-9(13)10(12)14)7-3-2-4-11-6-7/h2-4,6,8-9,13H,5H2,1H3/t8-,9?/m0/s1 ChemAxon inchikey XOKCJXZZNAUIQN-IENPIDJESA-N ChemAxon polar_surface_area 53.43 ChemAxon refractivity 50.73 ChemAxon polarizability 19.48 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 17439 Specdb::CMs 38050 Specdb::CMs 155374 Specdb::MsMs 304549 Specdb::MsMs 304550 Specdb::MsMs 304551 Specdb::MsMs 347788 Specdb::MsMs 347789 Specdb::MsMs 347790 Specdb::MsMs 2244996 Specdb::MsMs 2245103 Specdb::MsMs 2247131 Specdb::MsMs 2247178 Specdb::MsMs 2249102 Specdb::MsMs 2249269 Specdb::MsMs 2675473 Specdb::MsMs 2675474 Specdb::MsMs 2675475 Specdb::MsMs 3033683 Specdb::MsMs 3033684 Specdb::MsMs 3033685 Specdb::NmrOneD 87992 Specdb::NmrOneD 87993 Specdb::NmrOneD 87994 Specdb::NmrOneD 87995 Specdb::NmrOneD 87996 Specdb::NmrOneD 87997 Specdb::NmrOneD 87998 Specdb::NmrOneD 87999 Specdb::NmrOneD 88000 Specdb::NmrOneD 88001 Specdb::NmrOneD 88002 Specdb::NmrOneD 88003 Specdb::NmrOneD 88004 Specdb::NmrOneD 88005 Specdb::NmrOneD 88006 Specdb::NmrOneD 88007 Specdb::NmrOneD 88008 Specdb::NmrOneD 88009 Specdb::NmrOneD 88010 Specdb::NmrOneD 88011 HMDB01390 #<Reference:0x000055ce334a5680> #<Reference:0x000055ce334a54c8> #<Reference:0x000055ce334a5310> #<Reference:0x000055ce334a5130> #<Reference:0x000055ce334a4f78> #<Reference:0x000055ce334a4dc0> #<Reference:0x000055ce334a4c08> 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 UDP-glucuronosyltransferase 1-4 P22310 UGT1A4 UDP-glucuronosyltransferase 1-9 O60656 UGT1A9 UDP-glucuronosyltransferase 2B4 P06133 UGT2B4 UDP-glucuronosyltransferase 2B7 P16662 UGT2B7