1.0 2018-07-17 17:50:51 UTC 2020-03-13 17:36:57 UTC BMDB0062573 BMDB62573 Pretyrosine Pretyrosine, also known as L-arogenate or L-arogenic acid, belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. Pretyrosine is possibly soluble (in water) and a very strong basic compound (based on its pKa). alpha-Amino-1-carboxy-4-hydroxy-2,5-cyclohexadiene-1-propanoic acid L-Arogenate L-Arogenic acid a-Amino-1-carboxy-4-hydroxy-2,5-cyclohexadiene-1-propanoate a-Amino-1-carboxy-4-hydroxy-2,5-cyclohexadiene-1-propanoic acid alpha-Amino-1-carboxy-4-hydroxy-2,5-cyclohexadiene-1-propanoate Α-amino-1-carboxy-4-hydroxy-2,5-cyclohexadiene-1-propanoate Α-amino-1-carboxy-4-hydroxy-2,5-cyclohexadiene-1-propanoic acid Arogenate Pretyrosine C10H13NO5 227.216 227.079372523 1-[(2S)-2-amino-2-carboxyethyl]-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid arogenate 53078-86-7 [H][C@](N)(CC1(C=CC([H])(O)C=C1)C(O)=O)C(O)=O InChI=1S/C10H13NO5/c11-7(8(13)14)5-10(9(15)16)3-1-6(12)2-4-10/h1-4,6-7,12H,5,11H2,(H,13,14)(H,15,16)/t6?,7-,10?/m0/s1 MIEILDYWGANZNH-DSQUFTABSA-N belongs to the class of organic compounds known as l-alpha-amino acids. These are 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 L-alpha-amino acids Amino acids Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives Monoalkylamines Organic oxides Organopnictogen compounds Secondary alcohols Alcohol Aliphatic homomonocyclic compound Amine Amino acid Carbonyl group Carboxylic acid Dicarboxylic acid or derivatives Hydrocarbon derivative L-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Secondary alcohol Aliphatic homomonocyclic compounds arogenic acid logp -3.18 ALOGPS logs -1.46 ALOGPS logp -3.1 ChemAxon pka_strongest_acidic 1.96 ChemAxon pka_strongest_basic 9.5 ChemAxon iupac 1-[(2S)-2-amino-2-carboxyethyl]-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid ChemAxon average_mass 227.216 ChemAxon mono_mass 227.079372523 ChemAxon smiles [H][C@](N)(CC1(C=CC([H])(O)C=C1)C(O)=O)C(O)=O ChemAxon formula C10H13NO5 ChemAxon inchi InChI=1S/C10H13NO5/c11-7(8(13)14)5-10(9(15)16)3-1-6(12)2-4-10/h1-4,6-7,12H,5,11H2,(H,13,14)(H,15,16)/t6?,7-,10?/m0/s1 ChemAxon inchikey MIEILDYWGANZNH-DSQUFTABSA-N ChemAxon polar_surface_area 120.85 ChemAxon refractivity 55.96 ChemAxon polarizability 21.26 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 6 ChemAxon donor_count 4 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::MsMs 1237402 Specdb::MsMs 1237403 Specdb::MsMs 1237404 Specdb::MsMs 1352866 Specdb::MsMs 1352867 Specdb::MsMs 1352868 Specdb::MsMs 3610735 Specdb::MsMs 3610736 Specdb::MsMs 3610737 Specdb::MsMs 3610738 Specdb::MsMs 3610739 Specdb::MsMs 3610740 Specdb::NmrOneD 283089 Specdb::NmrOneD 283090 Specdb::NmrOneD 283091 Specdb::NmrOneD 283092 Specdb::NmrOneD 283093 Specdb::NmrOneD 283094 Specdb::NmrOneD 283095 Specdb::NmrOneD 283096 Specdb::NmrOneD 283097 Specdb::NmrOneD 283098 Specdb::NmrOneD 283099 Specdb::NmrOneD 283100 Specdb::NmrOneD 283101 Specdb::NmrOneD 283102 Specdb::NmrOneD 283103 Specdb::NmrOneD 283104 Specdb::NmrOneD 283105 Specdb::NmrOneD 283106 Specdb::NmrOneD 283107 Specdb::NmrOneD 283108 Specdb::CMs 1086231 Milk By UPLC-Q-TOF Pan L, Yu J, Mi Z, Mo L, Jin H, Yao C, Ren D, Menghe B: A Metabolomics Approach Uncovers Differences between Traditional and Commercial Dairy Products in Buryatia (Russian Federation). Molecules. 2018 Mar 22;23(4). pii: molecules23040735. doi: 10.3390/molecules23040735. 29565828 FDB098398 388450 439319 C00826 17530 C00007338 Pan L, Yu J, Mi Z, Mo L, Jin H, Yao C, Ren D, Menghe B: A Metabolomics Approach Uncovers Differences between Traditional and Commercial Dairy Products in Buryatia (Russian Federation). Molecules. 2018 Mar 22;23(4). pii: molecules23040735. doi: 10.3390/molecules23040735. 29565828