1.0 2011-09-21 00:13:54 UTC 2015-07-21 06:57:12 UTC FDB022433 4-Hydroxy-4-(3-pyridyl)-butanoic acid 4-Hydroxy-4-(3-pyridyl)-butanoic acid is a nitrosonornicotine metabolite derived from tobacco smoke. (PMID: 796709) This nicotine-related compound was separated by HPLC as a cotinine metabolite in human urine and an urinary metabolites of (methylnitrosamino)(pyridyl)butanone in rats. (MID: 10362230) [HMDB] 4-(3-pyridyl)-4-hydroxybutyrate 4-(3-pyridyl)-4-hydroxybutyric acid 4-Hydroxy-4-(3-pyridyl)-butanoate 4-hydroxy-4-(3-pyridyl)-butanoic acid gamma-(3-pyridyl)-gamma-hydroxybutyrate gamma-(3-pyridyl)-gamma-hydroxybutyric acid C9H11NO3 181.1885 181.073893223 4-hydroxy-4-(pyridin-3-yl)butanoic acid 4-hydroxy-4-(pyridin-3-yl)butanoic acid 15569-97-8 OC(CCC(O)=O)C1=CC=CN=C1 InChI=1S/C9H11NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6,8,11H,3-4H2,(H,12,13) STZOZPPVGWNSMC-UHFFFAOYSA-N belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. Pyridines and derivatives Organic compounds Organoheterocyclic compounds Pyridines and derivatives Aromatic heteromonocyclic compounds Aromatic alcohols Azacyclic compounds Carbonyl compounds Carboxylic acids Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Secondary alcohols Alcohol Aromatic alcohol Aromatic heteromonocyclic compound Azacycle Carbonyl group Carboxylic acid Carboxylic acid derivative Heteroaromatic compound Hydrocarbon derivative Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Pyridine Secondary alcohol pyridines Solid logp 0.16 ALOGPS logs -1.13 ALOGPS solubility 1.36e+01 g/l ALOGPS logp -0.8 ChemAxon pka_strongest_acidic 3.84 ChemAxon pka_strongest_basic 4.77 ChemAxon iupac 4-hydroxy-4-(pyridin-3-yl)butanoic acid ChemAxon average_mass 181.1885 ChemAxon mono_mass 181.073893223 ChemAxon smiles OC(CCC(O)=O)C1=CC=CN=C1 ChemAxon formula C9H11NO3 ChemAxon inchi InChI=1S/C9H11NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6,8,11H,3-4H2,(H,12,13) ChemAxon inchikey STZOZPPVGWNSMC-UHFFFAOYSA-N ChemAxon polar_surface_area 70.42 ChemAxon refractivity 45.93 ChemAxon polarizability 18.13 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 1080 Specdb::MsIr 1081 Specdb::MsIr 1082 Specdb::MsMs 294238 Specdb::MsMs 294239 Specdb::MsMs 294240 Specdb::MsMs 334903 Specdb::MsMs 334904 Specdb::MsMs 334905 Specdb::MsMs 2473493 Specdb::MsMs 2473494 Specdb::MsMs 2473495 Specdb::MsMs 2489301 Specdb::MsMs 2489302 Specdb::MsMs 2489303 Specdb::CMs 12862 Specdb::CMs 37932 Specdb::CMs 150045 HMDB01119 #<Reference:0x000055ce32436d58> 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