1.0 2016-09-30 22:36:58 UTC 2020-05-21 16:26:52 UTC BMDB0000812 BMDB00812 N-Acetyl-L-aspartic acid (S)-2-(Acetylamino)butanedioic acid (S)-2-(Acetylamino)succinic acid Acetyl-L-aspartic acid Acetylaspartic acid L-N-Acetylaspartic acid N-Acetylaspartic acid NAA (S)-2-(Acetylamino)butanedioate (S)-2-(Acetylamino)succinate Acetyl-L-aspartate Acetylaspartate L-N-Acetylaspartate N-Acetylaspartate N-Acetyl-L-aspartate (2S)-2-Acetamidobutanedioate (2S)-2-Acetamidobutanedioic acid N-Acetyl-S-aspartate N-Acetyl-S-aspartic acid N-Acetyl aspartate N-Acetylaspartate, monopotassium salt Acetyl aspartic acid C6H9NO5 175.1394 175.048072403 (2S)-2-acetamidobutanedioic acid acetyl-L-aspartic acid 997-55-7 CC(=O)N[C@@H](CC(O)=O)C(O)=O InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1 OTCCIMWXFLJLIA-BYPYZUCNSA-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 Acetamides Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Fatty acids and conjugates Hydrocarbon derivatives N-acyl-L-alpha-amino acids Organic oxides Organonitrogen compounds Organopnictogen compounds Secondary carboxylic acid amides Acetamide Aliphatic acyclic compound Aspartic acid or derivatives Carbonyl group Carboxamide group Carboxylic acid Dicarboxylic acid or derivatives Fatty acid Hydrocarbon derivative N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid N-acyl-l-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Secondary carboxylic acid amide Aliphatic acyclic compounds N-acetyl-L-amino acid N-acyl-L-aspartic acid Solid melting_point 137 - 140 °C water_solubility 675 mg/mL logp -0.79 ALOGPS logs -0.92 ALOGPS logp -1.4 ChemAxon pka_strongest_acidic 3.41 ChemAxon pka_strongest_basic -2 ChemAxon iupac (2S)-2-acetamidobutanedioic acid ChemAxon average_mass 175.1394 ChemAxon mono_mass 175.048072403 ChemAxon smiles CC(=O)N[C@@H](CC(O)=O)C(O)=O ChemAxon formula C6H9NO5 ChemAxon inchi InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1 ChemAxon inchikey OTCCIMWXFLJLIA-BYPYZUCNSA-N ChemAxon polar_surface_area 103.7 ChemAxon refractivity 35.98 ChemAxon polarizability 15.29 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge -2 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 Aspartate Metabolism SMP0087165 Specdb::NmrTwoD 1496 Specdb::MsIr 875 Specdb::MsIr 876 Specdb::MsIr 877 Specdb::MsMs 1161 Specdb::MsMs 1162 Specdb::MsMs 1163 Specdb::MsMs 4691 Specdb::MsMs 4692 Specdb::MsMs 4693 Specdb::MsMs 4694 Specdb::MsMs 4695 Specdb::MsMs 289573 Specdb::MsMs 289574 Specdb::MsMs 289575 Specdb::MsMs 329023 Specdb::MsMs 329024 Specdb::MsMs 329025 Specdb::MsMs 437259 Specdb::MsMs 437260 Specdb::MsMs 437261 Specdb::MsMs 437262 Specdb::MsMs 437263 Specdb::MsMs 440085 Specdb::MsMs 451915 Specdb::MsMs 2236643 Specdb::MsMs 2236746 Specdb::MsMs 2237817 Specdb::MsMs 2238763 Specdb::CMs 651 Specdb::CMs 652 Specdb::CMs 1326 Specdb::CMs 10695 Specdb::CMs 30634 Specdb::CMs 30635 Specdb::CMs 31234 Specdb::CMs 31708 Specdb::CMs 31709 Specdb::CMs 37780 Specdb::CMs 133754 Specdb::CMs 141488 Specdb::CMs 1077459 Specdb::CMs 1077461 Specdb::CMs 1077463 Specdb::CMs 1077465 Specdb::CMs 1077466 Specdb::CMs 1077468 Specdb::CMs 1077470 Specdb::CMs 1077472 Specdb::CMs 1077474 Specdb::CMs 1077476 Specdb::CMs 1077477 Specdb::NmrOneD 1272 Specdb::NmrOneD 1553 Specdb::NmrOneD 145430 Specdb::NmrOneD 145431 Specdb::NmrOneD 145432 Specdb::NmrOneD 145433 Specdb::NmrOneD 145434 Specdb::NmrOneD 145435 Specdb::NmrOneD 145436 Specdb::NmrOneD 145437 Specdb::NmrOneD 145438 Specdb::NmrOneD 145439 Specdb::NmrOneD 145440 Specdb::NmrOneD 145441 Specdb::NmrOneD 145442 Specdb::NmrOneD 145443 Specdb::NmrOneD 145444 Specdb::NmrOneD 145445 Specdb::NmrOneD 145446 Specdb::NmrOneD 145447 Specdb::NmrOneD 145448 Specdb::NmrOneD 145449 Specdb::NmrOneD 166428 Basal Ganglia 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 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 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 Placenta 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 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 FDB022260 58576 C01042 65065 21547 CPD-420 N-acetylaspartic_acid 36685 5776 Montoro, Fernando; Calatayud, Jose; Vilar, Angel. N-Acetyl-L-aspartic acid. Span. (1983), 5 pp. BMDBP00562 Aspartoacylase P46446 ASPA Enzyme