1.0 2019-08-07 19:37:53 UTC 2025-11-19 03:04:17 UTC FDB034581 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide C16H23N3O8 385.3691 385.148514727 (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butoxy}oxane-2-carboxylic acid (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butoxy}oxane-2-carboxylic acid CN(CCCC(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1=CN=CC=C1)N=O InChI=1S/C16H23N3O8/c1-19(18-25)7-3-5-10(9-4-2-6-17-8-9)26-16-13(22)11(20)12(21)14(27-16)15(23)24/h2,4,6,8,10-14,16,20-22H,3,5,7H2,1H3,(H,23,24)/t10?,11-,12-,13+,14-,16+/m0/s1 KNPUXTWHFSLCDT-BBYIEOQPSA-N belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Fatty acyl glycosides of mono- and disaccharides Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Aromatic heteromonocyclic compounds Acetals Alkyl glycosides Azacyclic compounds Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives Monosaccharides O-glucuronides O-glycosyl compounds Organic N-nitroso compounds Organic oxides Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Pyrans Pyridines and derivatives Secondary alcohols 1-o-glucuronide Acetal Alcohol Alkyl glycoside Aromatic heteromonocyclic compound Azacycle Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Fatty acyl glycoside of mono- or disaccharide Glucuronic acid or derivatives Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxy acid Monocarboxylic acid or derivatives Monosaccharide O-glucuronide O-glycosyl compound Organic n-nitroso compound Organic nitrogen compound Organic nitroso compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxane Polyol Pyran Pyridine Secondary alcohol glucosiduronic acid logp -0.43 ALOGPS logs -2.00 ALOGPS solubility 3.83e+00 g/l ALOGPS logp -2 ChemAxon pka_strongest_acidic 3.05 ChemAxon pka_strongest_basic 4.74 ChemAxon iupac (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butoxy}oxane-2-carboxylic acid ChemAxon average_mass 385.3691 ChemAxon mono_mass 385.148514727 ChemAxon smiles CN(CCCC(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1=CN=CC=C1)N=O ChemAxon formula C16H23N3O8 ChemAxon inchi InChI=1S/C16H23N3O8/c1-19(18-25)7-3-5-10(9-4-2-6-17-8-9)26-16-13(22)11(20)12(21)14(27-16)15(23)24/h2,4,6,8,10-14,16,20-22H,3,5,7H2,1H3,(H,23,24)/t10?,11-,12-,13+,14-,16+/m0/s1 ChemAxon inchikey KNPUXTWHFSLCDT-BBYIEOQPSA-N ChemAxon polar_surface_area 162.01 ChemAxon refractivity 90.26 ChemAxon polarizability 37.51 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 10 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 36801 Specdb::CMs 48167 Specdb::CMs 137152 Specdb::CMs 144886 Specdb::NmrOneD 57792 Specdb::NmrOneD 57793 Specdb::NmrOneD 57794 Specdb::NmrOneD 57795 Specdb::NmrOneD 57796 Specdb::NmrOneD 57797 Specdb::NmrOneD 57798 Specdb::NmrOneD 57799 Specdb::NmrOneD 57800 Specdb::NmrOneD 57801 Specdb::NmrOneD 57802 Specdb::NmrOneD 57803 Specdb::NmrOneD 57804 Specdb::NmrOneD 57805 Specdb::NmrOneD 57806 Specdb::NmrOneD 57807 Specdb::NmrOneD 57808 Specdb::NmrOneD 57809 Specdb::NmrOneD 57810 Specdb::NmrOneD 57811 Specdb::MsMs 916978 Specdb::MsMs 916979 Specdb::MsMs 916980 Specdb::MsMs 965800 Specdb::MsMs 965801 Specdb::MsMs 965802 Specdb::MsMs 3225196 Specdb::MsMs 3225197 Specdb::MsMs 3225198 Specdb::MsMs 3238195 Specdb::MsMs 3238196 Specdb::MsMs 3238197 HMDB0060383 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