1.0 2016-09-30 23:06:13 UTC 2020-06-04 20:22:56 UTC BMDB0003831 BMDB03831 Beta-Tyrosine 3-Amino-3-(4-hydroxyphenyl)propanoate 3-Amino-3-(4-hydroxyphenyl)propionic acid 3-Amino-3-(4-hydroxyphenyl)propanoic acid 3-Amino-3-(4-hydroxyphenyl)propionate b-Tyrosine Β-tyrosine beta-Tyrosine C9H11NO3 181.1885 181.073893223 3-amino-3-(4-hydroxyphenyl)propanoic acid β-tyrosine NC(CC(O)=O)C1=CC=C(O)C=C1 InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) JYPHNHPXFNEZBR-UHFFFAOYSA-N belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Beta amino acids and derivatives 1-hydroxy-2-unsubstituted benzenoids Amino acids Aralkylamines Benzene and substituted derivatives Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Monoalkylamines Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Phenylpropanoic acids 1-hydroxy-2-unsubstituted benzenoid 3-phenylpropanoic-acid Amine Amino acid Aralkylamine Aromatic homomonocyclic compound Benzenoid Beta amino acid or derivatives Carbonyl group Carboxylic acid Hydrocarbon derivative Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenol Primary aliphatic amine Primary amine Aromatic homomonocyclic compounds beta-amino acid Solid logp -2.33 ALOGPS logs -1.76 ALOGPS logp -1.7 ChemAxon pka_strongest_acidic 3.57 ChemAxon pka_strongest_basic 10.14 ChemAxon iupac 3-amino-3-(4-hydroxyphenyl)propanoic acid ChemAxon average_mass 181.1885 ChemAxon mono_mass 181.073893223 ChemAxon smiles NC(CC(O)=O)C1=CC=C(O)C=C1 ChemAxon formula C9H11NO3 ChemAxon inchi InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) ChemAxon inchikey JYPHNHPXFNEZBR-UHFFFAOYSA-N ChemAxon polar_surface_area 83.55 ChemAxon refractivity 46.97 ChemAxon polarizability 17.93 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge 0 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 2067 Specdb::MsIr 2068 Specdb::MsIr 2069 Specdb::CMs 1558 Specdb::CMs 1615 Specdb::CMs 13531 Specdb::CMs 31485 Specdb::CMs 31486 Specdb::CMs 38659 Specdb::CMs 132248 Specdb::CMs 139982 Specdb::NmrOneD 34802 Specdb::NmrOneD 34803 Specdb::NmrOneD 34804 Specdb::NmrOneD 34805 Specdb::NmrOneD 34806 Specdb::NmrOneD 34807 Specdb::NmrOneD 34808 Specdb::NmrOneD 34809 Specdb::NmrOneD 34810 Specdb::NmrOneD 34811 Specdb::NmrOneD 34812 Specdb::NmrOneD 34813 Specdb::NmrOneD 34814 Specdb::NmrOneD 34815 Specdb::NmrOneD 34816 Specdb::NmrOneD 34817 Specdb::NmrOneD 34818 Specdb::NmrOneD 34819 Specdb::NmrOneD 34820 Specdb::NmrOneD 34821 Specdb::MsMs 295813 Specdb::MsMs 295814 Specdb::MsMs 295815 Specdb::MsMs 336943 Specdb::MsMs 336944 Specdb::MsMs 336945 Specdb::MsMs 437289 Specdb::MsMs 437290 Specdb::MsMs 437291 Specdb::MsMs 437292 Specdb::MsMs 437293 Specdb::MsMs 2238235 Specdb::MsMs 2239356 Specdb::MsMs 2794052 Specdb::MsMs 2794053 Specdb::MsMs 2794054 Specdb::MsMs 2885513 Specdb::MsMs 2885514 Specdb::MsMs 2885515 Blood 91 +/- 10 uM By LC-MS/MS & 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 Liver 84 +/- 27 nmol/g of tissue By LC-MS/MS & 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 54 +/- 14 nmol/g of tissue By LC-MS/MS & 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 Ruminal Fluid 295 +/- 136 uM By LC-MS/MS & 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 52 +/- 10 nmol/g of tissue By LC-MS/MS & 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 43 +/- 9 nmol/g of tissue By LC-MS/MS & 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 389285 FDB023232 16939 440311 C04368 6984