1.0 2016-09-30 23:03:56 UTC 2020-06-04 20:04:37 UTC BMDB0003357 BMDB03357 N-Acetylornithine N-Acetylornithine, also known as AOR, belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom. N-Acetylornithine is possibly soluble (in water) and a very strong basic compound (based on its pKa). N-Acetylornithine exists in all living species, ranging from bacteria to humans. N-Acetylornithine N2-Acetyl-L-ornithine (2S)-2-acetamido-5-Aminopentanoate (2S)-2-acetamido-5-Aminopentanoic acid Acetyl-ornithine AOR N(2)-Acetyl-L-ornithine (2S)-5-Amino-2-acetamidopentanoic acid N(alpha)-Acetyl-L-ornithine N(alpha)-Acetylornithine N(α)-Acetyl-L-ornithine N(α)-Acetylornithine N-Acetyl-L-ornithine Nalpha-Acetyl-L-ornithine Nalpha-Acetylornithine Nα-Acetyl-L-ornithine Nα-Acetylornithine N2-Acetylornithine N-alpha-Acetylornithine N-α-Acetylornithine C7H14N2O3 174.1977 174.100442324 (2S)-5-amino-2-acetamidopentanoic acid N(2)-acetyl-L-ornithine 6205-08-9 CC(=O)N[C@@H](CCCN)C(O)=O InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1 JRLGPAXAGHMNOL-LURJTMIESA-N belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-L-alpha-amino acids Acetamides Amino acids Carbonyl compounds Carboxylic acids Fatty acids and conjugates Hydrocarbon derivatives Monoalkylamines Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Secondary carboxylic acid amides Acetamide Aliphatic acyclic compound Amine Amino acid Carbonyl group Carboxamide group Carboxylic acid Fatty acid Hydrocarbon derivative Monocarboxylic acid or derivatives N-acyl-l-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Secondary carboxylic acid amide Aliphatic acyclic compounds N2-acyl-L-ornithine acetylornithine Solid logp -0.896 logp -2.73 ALOGPS logs -0.66 ALOGPS logp -3.6 ChemAxon pka_strongest_acidic 3.82 ChemAxon pka_strongest_basic 9.9 ChemAxon iupac (2S)-5-amino-2-acetamidopentanoic acid ChemAxon average_mass 174.1977 ChemAxon mono_mass 174.100442324 ChemAxon smiles CC(=O)N[C@@H](CCCN)C(O)=O ChemAxon formula C7H14N2O3 ChemAxon inchi InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1 ChemAxon inchikey JRLGPAXAGHMNOL-LURJTMIESA-N ChemAxon polar_surface_area 92.42 ChemAxon refractivity 42.65 ChemAxon polarizability 17.94 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsIr 1945 Specdb::MsIr 1946 Specdb::MsIr 1947 Specdb::NmrOneD 4732 Specdb::NmrOneD 4733 Specdb::NmrOneD 135770 Specdb::NmrOneD 135771 Specdb::NmrOneD 135772 Specdb::NmrOneD 135773 Specdb::NmrOneD 135774 Specdb::NmrOneD 135775 Specdb::NmrOneD 135776 Specdb::NmrOneD 135777 Specdb::NmrOneD 135778 Specdb::NmrOneD 135779 Specdb::NmrOneD 135780 Specdb::NmrOneD 135781 Specdb::NmrOneD 135782 Specdb::NmrOneD 135783 Specdb::NmrOneD 135784 Specdb::NmrOneD 135785 Specdb::NmrOneD 135786 Specdb::NmrOneD 135787 Specdb::NmrOneD 135788 Specdb::NmrOneD 135789 Specdb::CMs 1611 Specdb::CMs 1721 Specdb::CMs 2560 Specdb::CMs 30113 Specdb::CMs 30114 Specdb::CMs 30652 Specdb::CMs 30653 Specdb::CMs 31456 Specdb::CMs 31457 Specdb::CMs 38583 Specdb::CMs 134858 Specdb::CMs 142592 Specdb::MsMs 28142 Specdb::MsMs 28143 Specdb::MsMs 28144 Specdb::MsMs 34700 Specdb::MsMs 34701 Specdb::MsMs 34702 Specdb::MsMs 437127 Specdb::MsMs 437128 Specdb::MsMs 437129 Specdb::MsMs 437130 Specdb::MsMs 437131 Specdb::MsMs 439178 Specdb::MsMs 445556 Specdb::MsMs 445557 Specdb::MsMs 445558 Specdb::MsMs 445559 Specdb::MsMs 445560 Specdb::MsMs 447330 Specdb::MsMs 448126 Specdb::MsMs 448127 Specdb::MsMs 2235701 Specdb::MsMs 2237654 Specdb::MsMs 2237865 Specdb::MsMs 2239721 Specdb::MsMs 2239860 Blood 3 +/- 1 uM By LC-MS/MS 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 Liver 23 +/- 8 nmol/g of tissue By LC-MS/MS 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 18 +/- 8 nmol/g of tissue By LC-MS/MS 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 Milk 1.5 +/- 0.1 uM Commercial 1% milk by LC-HRMS Foroutan A, Guo AC, Vazquez-Fresno R, Lipfert M, Zhang L, Zheng J, Badran H, Budinski Z, Mandal R, Ametaj BN, Wishart DS: Chemical Composition of Commercial Cow's Milk. J Agric Food Chem. 2019 Apr 17. doi: 10.1021/acs.jafc.9b00204. 30994344 Milk 1.6 +/- 0.1 uM Commercial 2% milk by LC-HRMS Foroutan A, Guo AC, Vazquez-Fresno R, Lipfert M, Zhang L, Zheng J, Badran H, Budinski Z, Mandal R, Ametaj BN, Wishart DS: Chemical Composition of Commercial Cow's Milk. J Agric Food Chem. 2019 Apr 17. doi: 10.1021/acs.jafc.9b00204. 30994344 Milk 1.72 +/- 0.03 uM Commercial 3.25% milk by LC-HRMS Foroutan A, Guo AC, Vazquez-Fresno R, Lipfert M, Zhang L, Zheng J, Badran H, Budinski Z, Mandal R, Ametaj BN, Wishart DS: Chemical Composition of Commercial Cow's Milk. J Agric Food Chem. 2019 Apr 17. doi: 10.1021/acs.jafc.9b00204. 30994344 Milk 1.48 +/- 0.04 uM Commercial skim milk by LC-HRMS Foroutan A, Guo AC, Vazquez-Fresno R, Lipfert M, Zhang L, Zheng J, Badran H, Budinski Z, Mandal R, Ametaj BN, Wishart DS: Chemical Composition of Commercial Cow's Milk. J Agric Food Chem. 2019 Apr 17. doi: 10.1021/acs.jafc.9b00204. 30994344 Prostate Tissue 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 Ruminal Fluid 9 +/- 5 uM By LC-MS/MS 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 Ruminal Fluid 1.24 +/- 1.24 uM Samples have been collected from 8 healthy primiparous Holstein cow, no barley grains in diet. Metabolite measured DFI-MS/MS. Fozia Saleem, Souhaila Bouatra, An Chi Guo, Nikolaos Psychogios, Rupasri Mandal, Suzanna M. Dunn, Burim N. Ametaj, David S. Wishart. The Bovine Ruminal Fluid Metabolome. Metabolomics (2013) 9:360–378. Semimembranosus Muscle 21 +/- 8 nmol/g of tissue By LC-MS/MS 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 7 +/- 3 nmol/g of tissue By LC-MS/MS 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 C00437 FDB023152 388369 439232 16543 N-ALPHA-ACETYLORNITHINE 34982 A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation)