1.0 2016-09-30 22:43:26 UTC 2020-05-11 20:22:15 UTC BMDB0001272 BMDB01272 Nicotine glucuronide (S)-1-alpha-D-Glucopyranuronosyl-3-(1-methyl-2-pyrrolidinyl)pyridinium inner salt 3,4,5-Trihydroxy-6-[5-(1-methylpyrrolidin-2-yl)pyridin-1-yl]-oxane-2-carboxylate Nicotine N-glucuronide (S)-1-a-D-Glucopyranuronosyl-3-(1-methyl-2-pyrrolidinyl)pyridinium inner salt (S)-1-Α-D-glucopyranuronosyl-3-(1-methyl-2-pyrrolidinyl)pyridinium inner salt 3,4,5-Trihydroxy-6-[5-(1-methylpyrrolidin-2-yl)pyridin-1-yl]-oxane-2-carboxylic acid (S)-1-alpha-D-Glucopyranuronosyl-3-(1-methyl-2-pyrrolidinyl)-pyridinium inner salt (S)-1-alpha-delta-Glucopyranuronosyl-3-(1-methyl-2-pyrrolidinyl)-pyridinium inner salt (S)-1-alpha-delta-Glucopyranuronosyl-3-(1-methyl-2-pyrrolidinyl)pyridinium inner salt 1-alpha-D-Glucopyranuronosyl-3-(1-methyl-2-pyrrolidinyl)-(S)-pyridinium 1-alpha-D-Glucopyranuronosyl-3-[(2S)-1-methyl-2-pyrrolidinyl]-pyridinium 1-alpha-delta-Glucopyranuronosyl-3-(1-methyl-2-pyrrolidinyl)-(S)-pyridinium 1-alpha-delta-Glucopyranuronosyl-3-[(2S)-1-methyl-2-pyrrolidinyl]-pyridinium Nicotine-glucuronide C16H22N2O6 338.3557 338.147786446 1-[(2S,3R,4S,5S,6S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]-1λ⁵-pyridin-1-ylium nicotine glucuronide 152306-59-7 CN1CCC[C@H]1C1=C[N+](=CC=C1)[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O InChI=1S/C16H22N2O6/c1-17-6-3-5-10(17)9-4-2-7-18(8-9)15-13(21)11(19)12(20)14(24-15)16(22)23/h2,4,7-8,10-15,19-21H,3,5-6H2,1H3/t10-,11-,12-,13+,14-,15-/m0/s1 SAWAIULJDYFLPD-SOAFEQHCSA-N belongs to the class of organic compounds known as purine ribonucleoside triphosphates. These are purine ribobucleotides with a triphosphate group linked to the ribose moiety. Organic compounds Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Purine ribonucleoside triphosphates 1,2-diols Azacyclic compounds Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Hydroxypyrimidines Monoalkyl phosphates Monosaccharide phosphates N-substituted imidazoles Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Pentose phosphates Purine ribonucleoside monophosphates Purines and purine derivatives Secondary alcohols Tetrahydrofurans 1,2-diol Alcohol Alkyl phosphate Aromatic heteropolycyclic compound Azacycle Azole Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxypyrimidine Imidazole Imidazopyrimidine Monoalkyl phosphate Monosaccharide Monosaccharide phosphate N-glycosyl compound N-substituted imidazole Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Pentose phosphate Pentose-5-phosphate Phosphoric acid ester Purine Purine ribonucleoside monophosphate Purine ribonucleoside triphosphate Pyrimidine Secondary alcohol Tetrahydrofuran Aromatic heteropolycyclic compounds Ribonucleotides guanosine 5'-phosphate purine ribonucleoside 5'-triphosphate Solid logp -1.65 ALOGPS logs -1.69 ALOGPS logp -7.3 ChemAxon pka_strongest_acidic 2.52 ChemAxon pka_strongest_basic 7.42 ChemAxon iupac 1-[(2S,3R,4S,5S,6S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]-1λ⁵-pyridin-1-ylium ChemAxon average_mass 338.3557 ChemAxon mono_mass 338.147786446 ChemAxon smiles CN1CCC[C@H]1C1=C[N+](=CC=C1)[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O ChemAxon formula C16H22N2O6 ChemAxon inchi InChI=1S/C16H22N2O6/c1-17-6-3-5-10(17)9-4-2-7-18(8-9)15-13(21)11(19)12(20)14(24-15)16(22)23/h2,4,7-8,10-15,19-21H,3,5-6H2,1H3/t10-,11-,12-,13+,14-,15-/m0/s1 ChemAxon inchikey SAWAIULJDYFLPD-SOAFEQHCSA-N ChemAxon polar_surface_area 117.17 ChemAxon refractivity 94.18 ChemAxon polarizability 33.42 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 7 ChemAxon donor_count 3 ChemAxon physiological_charge 1 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 17828 Specdb::CMs 38005 Specdb::CMs 159440 Specdb::MsMs 70716 Specdb::MsMs 70717 Specdb::MsMs 70718 Specdb::MsMs 129261 Specdb::MsMs 129262 Specdb::MsMs 129263 Specdb::MsMs 2306652 Specdb::MsMs 2306653 Specdb::MsMs 2306654 Specdb::MsMs 3062180 Specdb::MsMs 3062181 Specdb::MsMs 3062182 Specdb::NmrOneD 147090 Specdb::NmrOneD 147091 Specdb::NmrOneD 147092 Specdb::NmrOneD 147093 Specdb::NmrOneD 147094 Specdb::NmrOneD 147095 Specdb::NmrOneD 147096 Specdb::NmrOneD 147097 Specdb::NmrOneD 147098 Specdb::NmrOneD 147099 Specdb::NmrOneD 147100 Specdb::NmrOneD 147101 Specdb::NmrOneD 147102 Specdb::NmrOneD 147103 Specdb::NmrOneD 147104 Specdb::NmrOneD 147105 Specdb::NmrOneD 147106 Specdb::NmrOneD 147107 Specdb::NmrOneD 147108 Specdb::NmrOneD 147109 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 FDB022526 2299987 3035848 63860 6127