1.0 2016-09-30 22:39:53 UTC 2020-05-11 20:21:59 UTC BMDB0001013 BMDB01013 Cotinineglucuronide 1-b-D-Glucopyranuronosyl-3-(1-methyl-5-oxo-2-pyrrolidinyl)- pyridinium 1-beta-delta-Glucopyranuronosyl-3-(1-methyl-5-oxo-2-pyrrolidinyl)- pyridinium Cotinine-glucuronide Cotinine-N-glucuronide C16H20N2O7 352.3392 352.127051004 1-(6-carboxylato-3,4,5-trihydroxyoxan-2-yl)-3-(1-methyl-5-oxopyrrolidin-2-yl)-1λ⁵-pyridin-1-ylium 1-(6-carboxylato-3,4,5-trihydroxyoxan-2-yl)-3-(1-methyl-5-oxopyrrolidin-2-yl)-1λ⁵-pyridin-1-ylium 139427-57-9 CN1C(CCC1=O)C1=C[N+](=CC=C1)C1OC(C(O)C(O)C1O)C([O-])=O InChI=1S/C16H20N2O7/c1-17-9(4-5-10(17)19)8-3-2-6-18(7-8)15-13(22)11(20)12(21)14(25-15)16(23)24/h2-3,6-7,9,11-15,20-22H,4-5H2,1H3 XWZCZWKUGIQPJD-UHFFFAOYSA-N 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. Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates N-glucuronides Alkaloids and derivatives Azacyclic compounds Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acid salts Carboxylic acids Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Lactams Monocarboxylic acids and derivatives N-alkylpyrrolidines Organic oxides Organic salts Organic zwitterions Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Pyrans Pyridinium derivatives Pyrrolidine-2-ones Pyrrolidinylpyridines Secondary alcohols Tertiary carboxylic acid amides 2-pyrrolidone Alcohol Alkaloid or derivatives Aromatic heteromonocyclic compound Azacycle Beta-hydroxy acid Carbonyl group Carboxamide group Carboxylic acid Carboxylic acid derivative Carboxylic acid salt Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxy acid Lactam Monocarboxylic acid or derivatives N-alkylpyrrolidine N-glucuronide N-glycosyl compound Organic nitrogen compound Organic oxide Organic salt Organic zwitterion Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Polyol Pyran Pyridine Pyridinium Pyrrolidine Pyrrolidinylpyridine Pyrrolidone Secondary alcohol Tertiary carboxylic acid amide Aromatic heteromonocyclic compounds a small molecule Solid logp -1.57 ALOGPS logs -1.68 ALOGPS logp -5.8 ChemAxon pka_strongest_acidic 2.85 ChemAxon pka_strongest_basic -1.2 ChemAxon iupac 1-(6-carboxylato-3,4,5-trihydroxyoxan-2-yl)-3-(1-methyl-5-oxopyrrolidin-2-yl)-1λ⁵-pyridin-1-ylium ChemAxon average_mass 352.3392 ChemAxon mono_mass 352.127051004 ChemAxon smiles CN1C(CCC1=O)C1=C[N+](=CC=C1)C1OC(C(O)C(O)C1O)C([O-])=O ChemAxon formula C16H20N2O7 ChemAxon inchi InChI=1S/C16H20N2O7/c1-17-9(4-5-10(17)19)8-3-2-6-18(7-8)15-13(22)11(20)12(21)14(25-15)16(23)24/h2-3,6-7,9,11-15,20-22H,4-5H2,1H3 ChemAxon inchikey XWZCZWKUGIQPJD-UHFFFAOYSA-N ChemAxon polar_surface_area 134.24 ChemAxon refractivity 93.8 ChemAxon polarizability 33.72 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 7 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 3 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 23399 Specdb::CMs 37890 Specdb::CMs 126824 Specdb::CMs 132921 Specdb::CMs 140655 Specdb::CMs 795741 Specdb::CMs 795742 Specdb::CMs 795743 Specdb::CMs 795744 Specdb::CMs 795745 Specdb::CMs 795746 Specdb::CMs 795747 Specdb::CMs 795748 Specdb::CMs 795749 Specdb::CMs 795750 Specdb::CMs 795751 Specdb::CMs 795752 Specdb::CMs 795753 Specdb::MsMs 87282 Specdb::MsMs 87283 Specdb::MsMs 87284 Specdb::MsMs 149754 Specdb::MsMs 149755 Specdb::MsMs 149756 Specdb::MsMs 2273967 Specdb::MsMs 2273968 Specdb::MsMs 2273969 Specdb::MsMs 3091499 Specdb::MsMs 3091500 Specdb::MsMs 3091501 Specdb::NmrOneD 21182 Specdb::NmrOneD 21183 Specdb::NmrOneD 21184 Specdb::NmrOneD 21185 Specdb::NmrOneD 21186 Specdb::NmrOneD 21187 Specdb::NmrOneD 21188 Specdb::NmrOneD 21189 Specdb::NmrOneD 21190 Specdb::NmrOneD 21191 Specdb::NmrOneD 21192 Specdb::NmrOneD 21193 Specdb::NmrOneD 21194 Specdb::NmrOneD 21195 Specdb::NmrOneD 21196 Specdb::NmrOneD 21197 Specdb::NmrOneD 21198 Specdb::NmrOneD 21199 Specdb::NmrOneD 21200 Specdb::NmrOneD 21201 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 C00190 2642613 3398121 FDB022370 34192 5948 145221