1.0 2020-03-10 17:03:15 UTC 2020-05-11 20:27:59 UTC BMDB0096225 BMDB96225 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide NNAL-O-glucuronide NNAL-gluc 4-((Methylnitrosoamino)-1-(3-pyridyl)but-1-yl)beta-omega-glucosiduronic acid 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 131119-04-5 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. Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 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 Aromatic heteromonocyclic compounds glucosiduronic acid logp -0.43 ALOGPS logs -2.00 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 number_of_rings 2 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon 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 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 Kidney Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Liver Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 183009 C19605 FDB034581 82591