1.0 2016-09-30 23:03:25 UTC 2020-06-04 20:29:22 UTC BMDB0003269 BMDB03269 Nicotinuric acid N-(Pyridin-3-ylcarbonyl)glycine N-Nicotinylglycine Nicotinoylglycine Nicotinurate Nicotinylglycine Nicotinate Nicotinic acid N-(3-Pyridinylcarbonyl)-(9ci)-glycine N-(3-Pyridinylcarbonyl)-glycine N-Nicotinoyl-(8ci)-glycine N-Nicotinoyl-glycine N-Nicotinurate N-Nicotinuric acid Nicotinoyl-glycine Nicotinuric acid, monosodium salt Nicotinuric acid C8H8N2O3 180.1607 180.053492132 2-[(pyridin-3-yl)formamido]acetic acid nicotinuric acid 583-08-4 OC(=O)CNC(=O)C1=CN=CC=C1 InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12) ZBSGKPYXQINNGF-UHFFFAOYSA-N belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids Azacyclic compounds Carbonyl compounds Carboximidic acids Carboxylic acids Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives Nicotinamides Organic oxides Organonitrogen compounds Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Aromatic heteromonocyclic compound Azacycle Carbonyl group Carboximidic acid Carboximidic acid derivative Carboxylic acid Heteroaromatic compound Hydrocarbon derivative Monocarboxylic acid or derivatives N-acyl-alpha-amino acid Nicotinamide Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Propargyl-type 1,3-dipolar organic compound Pyridine Aromatic heteromonocyclic compounds N-acylglycine Solid logp -0.23 ALOGPS logs -1.60 ALOGPS logp -1.5 ChemAxon pka_strongest_acidic 2.94 ChemAxon pka_strongest_basic 3.73 ChemAxon iupac 2-[(pyridin-3-yl)formamido]acetic acid ChemAxon average_mass 180.1607 ChemAxon mono_mass 180.053492132 ChemAxon smiles OC(=O)CNC(=O)C1=CN=CC=C1 ChemAxon formula C8H8N2O3 ChemAxon inchi InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12) ChemAxon inchikey ZBSGKPYXQINNGF-UHFFFAOYSA-N ChemAxon polar_surface_area 79.29 ChemAxon refractivity 43.96 ChemAxon polarizability 16.93 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsIr 1907 Specdb::MsIr 1908 Specdb::MsIr 1909 Specdb::NmrTwoD 1878 Specdb::CMs 1562 Specdb::CMs 13657 Specdb::CMs 31447 Specdb::CMs 32204 Specdb::CMs 32205 Specdb::CMs 38561 Specdb::CMs 131152 Specdb::CMs 138886 Specdb::MsMs 2224 Specdb::MsMs 2225 Specdb::MsMs 2226 Specdb::MsMs 11981 Specdb::MsMs 11982 Specdb::MsMs 11983 Specdb::MsMs 18653 Specdb::MsMs 18654 Specdb::MsMs 18655 Specdb::MsMs 2226394 Specdb::MsMs 2227281 Specdb::MsMs 2227380 Specdb::MsMs 2227448 Specdb::MsMs 2228303 Specdb::MsMs 2228831 Specdb::MsMs 2230632 Specdb::MsMs 2231118 Specdb::MsMs 2232001 Specdb::MsMs 2232210 Specdb::MsMs 2233064 Specdb::MsMs 2233470 Specdb::MsMs 2234394 Specdb::MsMs 2234529 Specdb::MsMs 2235484 Specdb::MsMs 2253184 Specdb::NmrOneD 1943 Specdb::NmrOneD 135520 Specdb::NmrOneD 135521 Specdb::NmrOneD 135522 Specdb::NmrOneD 135523 Specdb::NmrOneD 135524 Specdb::NmrOneD 135525 Specdb::NmrOneD 135526 Specdb::NmrOneD 135527 Specdb::NmrOneD 135528 Specdb::NmrOneD 135529 Specdb::NmrOneD 135530 Specdb::NmrOneD 135531 Specdb::NmrOneD 135532 Specdb::NmrOneD 135533 Specdb::NmrOneD 135534 Specdb::NmrOneD 135535 Specdb::NmrOneD 135536 Specdb::NmrOneD 135537 Specdb::NmrOneD 135538 Specdb::NmrOneD 135539 Blood Samples collected from 16 multiparous Holstein cows Sun HZ, Wang DM, Wang B, Wang JK, Liu HY, Guan le L, Liu JX: Metabolomics of four biofluids from dairy cows: potential biomarkers for milk production and quality. J Proteome Res. 2015 Feb 6;14(2):1287-98. doi: 10.1021/pr501305g. Epub 2015 Jan 28. 25599412 Liver 641 +/- 87 nmol/g of tissue By NMR Aidin Foroutan, Carolyn Fitzsimmons, Rupasri Mandal, Hamed Piri‐Moghadam, Jiamin Zheng, AnChi Guo, Carin Li, Le Luo Guan and David S. Wishart. The Bovine Metabolome. Metabolites 2020, 10, 233; doi:10.3390/metabo10060233 Longissimus Thoracis Muscle 96 +/- 38 nmol/g of tissue By NMR Aidin Foroutan, Carolyn Fitzsimmons, Rupasri Mandal, Hamed Piri‐Moghadam, Jiamin Zheng, AnChi Guo, Carin Li, Le Luo Guan and David S. Wishart. The Bovine Metabolome. Metabolites 2020, 10, 233; doi:10.3390/metabo10060233 Semimembranosus Muscle 170 +/- 54 nmol/g of tissue By NMR Aidin Foroutan, Carolyn Fitzsimmons, Rupasri Mandal, Hamed Piri‐Moghadam, Jiamin Zheng, AnChi Guo, Carin Li, Le Luo Guan and David S. Wishart. The Bovine Metabolome. Metabolites 2020, 10, 233; doi:10.3390/metabo10060233 Testis 38 +/- 11 nmol/g of tissue By NMR Aidin Foroutan, Carolyn Fitzsimmons, Rupasri Mandal, Hamed Piri‐Moghadam, Jiamin Zheng, AnChi Guo, Carin Li, Le Luo Guan and David S. Wishart. The Bovine Metabolome. Metabolites 2020, 10, 233; doi:10.3390/metabo10060233 FDB023135 61774 C05380 68499 7563 Niacin 1499