1.0 2016-09-30 22:55:01 UTC 2020-05-11 20:30:37 UTC BMDB0002393 BMDB02393 N-Methyl-D-aspartic acid N-Methyl-D-aspartic acid, also known as N-methylaspartate or (R)-2-methylamino-succinate, belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. N-Methyl-D-aspartic acid exists as a solid, possibly soluble (in water), and a very strong basic compound (based on its pKa) molecule. (R)-2-Methylamino-succinic acid 2-Methylamino-succinic acid Methyl aspartic acid N-Methyl aspartic acid N-Methyl-D-aspartate N-Methylaspartate NMDA (R)-2-Methylamino-succinate 2-Methylamino-succinate Methyl aspartate N-Methyl aspartate N-Methylaspartic acid Acid, N-methyl-D-aspartic N Methyl D aspartate N Methyl D aspartic acid N Methylaspartate N-Me-D-asp-OH N-Methyl D-aspartate N-Methyl D-aspartic acid C5H9NO4 147.1293 147.053157781 (2R)-2-(methylamino)butanedioic acid N methyl D aspartate 6384-92-5 CN[C@H](CC(O)=O)C(O)=O InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1 HOKKHZGPKSLGJE-GSVOUGTGSA-N belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aspartic acid and derivatives Amino acids Carbonyl compounds Carboxylic acids D-alpha-amino acids Dialkylamines Dicarboxylic acids and derivatives Fatty acids and conjugates Hydrocarbon derivatives Organic oxides Organopnictogen compounds Aliphatic acyclic compound Alpha-amino acid Amine Amino acid Aspartic acid or derivatives Carbonyl group Carboxylic acid D-alpha-amino acid Dicarboxylic acid or derivatives Fatty acid Hydrocarbon derivative Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Secondary aliphatic amine Secondary amine Aliphatic acyclic compounds D-alpha-amino acid D-aspartic acid derivative amino dicarboxylic acid secondary amino compound Solid melting_point 187 - 192 °C logp -2.58 ALOGPS logs -0.56 ALOGPS logp -3.3 ChemAxon pka_strongest_acidic 1.46 ChemAxon pka_strongest_basic 10.34 ChemAxon iupac (2R)-2-(methylamino)butanedioic acid ChemAxon average_mass 147.1293 ChemAxon mono_mass 147.053157781 ChemAxon smiles CN[C@H](CC(O)=O)C(O)=O ChemAxon formula C5H9NO4 ChemAxon inchi InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1 ChemAxon inchikey HOKKHZGPKSLGJE-GSVOUGTGSA-N ChemAxon polar_surface_area 86.63 ChemAxon refractivity 31.31 ChemAxon polarizability 13.18 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge -1 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::NmrTwoD 1824 Specdb::CMs 22970 Specdb::CMs 38408 Specdb::CMs 131561 Specdb::CMs 139295 Specdb::MsIr 1762 Specdb::MsIr 1763 Specdb::MsIr 1764 Specdb::NmrOneD 1887 Specdb::NmrOneD 122438 Specdb::NmrOneD 122439 Specdb::NmrOneD 122440 Specdb::NmrOneD 122441 Specdb::NmrOneD 122442 Specdb::NmrOneD 122443 Specdb::NmrOneD 122444 Specdb::NmrOneD 122445 Specdb::NmrOneD 122446 Specdb::NmrOneD 122447 Specdb::NmrOneD 122448 Specdb::NmrOneD 122449 Specdb::NmrOneD 122450 Specdb::NmrOneD 122451 Specdb::NmrOneD 122452 Specdb::NmrOneD 122453 Specdb::NmrOneD 122454 Specdb::NmrOneD 122455 Specdb::NmrOneD 122456 Specdb::NmrOneD 122457 Specdb::NmrOneD 166348 Specdb::NmrOneD 166544 Specdb::MsMs 2098 Specdb::MsMs 2099 Specdb::MsMs 2100 Specdb::MsMs 317005 Specdb::MsMs 317006 Specdb::MsMs 317007 Specdb::MsMs 363394 Specdb::MsMs 363395 Specdb::MsMs 363396 Specdb::MsMs 2235953 Specdb::MsMs 2236299 Specdb::MsMs 2237104 Specdb::MsMs 2237449 Specdb::MsMs 2238016 Specdb::MsMs 2238354 Specdb::MsMs 2239207 Specdb::MsMs 2239541 Specdb::MsMs 2240188 Specdb::MsMs 2240371 Specdb::MsMs 2241346 Specdb::MsMs 2241539 Specdb::MsMs 2242272 Specdb::MsMs 2242473 Specdb::MsMs 2243365 Specdb::MsMs 2243575 Brain 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 Fibroblasts 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 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 Milk Commercial milk, by CIL LC-MS Mung D, Li L: Development of Chemical Isotope Labeling LC-MS for Milk Metabolomics: Comprehensive and Quantitative Profiling of the Amine/Phenol Submetabolome. Anal Chem. 2017 Apr 18;89(8):4435-4443. doi: 10.1021/acs.analchem.6b03737. Epub 2017 Mar 28. 28306241 Neuron 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 FDB022992 21436 31882 22880 C12269 CPD-10705 N-Methyl-D-aspartic_acid 6662 Mung D, Li L: Development of Chemical Isotope Labeling LC-MS for Milk Metabolomics: Comprehensive and Quantitative Profiling of the Amine/Phenol Submetabolome. Anal Chem. 2017 Apr 18;89(8):4435-4443. doi: 10.1021/acs.analchem.6b03737. Epub 2017 Mar 28. 28306241 BMDBP00231 Platelet-activating factor acetylhydrolase IB subunit alpha P43033 PAFAH1B1 Enzyme BMDBP01355 Solute carrier family 22 member 1 A7MBE0 SLC22A1 Enzyme BMDBP01597 Calcium-binding protein 1 Q9N1R0 CABP1 Enzyme BMDBP02102 Little elongation complex subunit 2 Q0VCQ7 ICE2 Enzyme BMDBP02103 Protein lifeguard 1 Q32L53 GRINA Enzyme BMDBP02104 Protein lin-7 homolog C Q0P5F3 LIN7C Enzyme BMDBP02105 Protein lin-7 homolog B Q2KIB6 LIN7B Enzyme BMDBP02106 Protein lin-7 homolog A Q32LM6 LIN7A Enzyme BMDBP02107 Sodium- and chloride-dependent glycine transporter 1 Q28039 SLC6A9 Enzyme