1.0 2019-08-07 19:38:08 UTC 2025-11-19 03:04:18 UTC FDB034585 NNAL-N-glucuronide C16H24N3O8 386.3771 386.156339759 1-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-3-{1-hydroxy-4-[methyl(nitroso)amino]butyl}-1lambda5-pyridin-1-ylium 1-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-3-{1-hydroxy-4-[methyl(nitroso)amino]butyl}-1lambda5-pyridin-1-ylium CN(CCCC(O)C1=C[N+](=CC=C1)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)N=O InChI=1S/C16H23N3O8/c1-18(17-26)6-3-5-10(20)9-4-2-7-19(8-9)15-13(23)11(21)12(22)14(27-15)16(24)25/h2,4,7-8,10-15,20-23H,3,5-6H2,1H3/p+1/t10?,11-,12-,13+,14-,15+/m0/s1 VSVYJUYJFLYYSI-UKOUFMKDSA-O 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 Aromatic alcohols Azacyclic compounds Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic N-nitroso compounds Organic cations Organic oxides Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Pyrans Pyridinium derivatives Secondary alcohols Alcohol Aromatic alcohol Aromatic heteromonocyclic compound Azacycle Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxy acid Monocarboxylic acid or derivatives N-glucuronide N-glycosyl compound Organic cation Organic n-nitroso compound Organic nitrogen compound Organic nitroso compound Organic oxide Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Polyol Pyran Pyridine Pyridinium Secondary alcohol logp -1.44 ALOGPS logs -2.71 ALOGPS solubility 8.32e-01 g/l ALOGPS logp -5.7 ChemAxon pka_strongest_acidic 2.71 ChemAxon pka_strongest_basic 3.51 ChemAxon iupac 1-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-3-{1-hydroxy-4-[methyl(nitroso)amino]butyl}-1lambda5-pyridin-1-ylium ChemAxon average_mass 386.3771 ChemAxon mono_mass 386.156339759 ChemAxon smiles CN(CCCC(O)C1=C[N+](=CC=C1)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)N=O ChemAxon formula C16H24N3O8 ChemAxon inchi InChI=1S/C16H23N3O8/c1-18(17-26)6-3-5-10(20)9-4-2-7-19(8-9)15-13(23)11(21)12(22)14(27-15)16(24)25/h2,4,7-8,10-15,20-23H,3,5-6H2,1H3/p+1/t10?,11-,12-,13+,14-,15+/m0/s1 ChemAxon inchikey VSVYJUYJFLYYSI-UKOUFMKDSA-O ChemAxon polar_surface_area 164 ChemAxon refractivity 91.66 ChemAxon polarizability 38.55 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 ChemAxon Specdb::CMs 35125 Specdb::CMs 48254 Specdb::CMs 175055 Specdb::MsMs 899800 Specdb::MsMs 899801 Specdb::MsMs 899802 Specdb::NmrOneD 59372 Specdb::NmrOneD 59373 Specdb::NmrOneD 59374 Specdb::NmrOneD 59375 Specdb::NmrOneD 59376 Specdb::NmrOneD 59377 Specdb::NmrOneD 59378 Specdb::NmrOneD 59379 Specdb::NmrOneD 59380 Specdb::NmrOneD 59381 Specdb::NmrOneD 59382 Specdb::NmrOneD 59383 Specdb::NmrOneD 59384 Specdb::NmrOneD 59385 Specdb::NmrOneD 59386 Specdb::NmrOneD 59387 Specdb::NmrOneD 59388 Specdb::NmrOneD 59389 Specdb::NmrOneD 59390 Specdb::NmrOneD 59391 HMDB0060498 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