<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4364</id>
  <title>T3D4310</title>
  <common-name>N-Acetyl-L-aspartic acid</common-name>
  <description>N-Acetylaspartic acid is a derivative of aspartic acid. It is the second most concentrated molecule in the brain after the amino acid glutamate. It is synthesized in neurons from the amino acid aspartate and acetyl coenzyme A. The various functions served by N-acetylaspartic acid are still under investigation, but the primary proposed functions include:. 1) A neuronal osmolyte that is involved in fluid balance in the brain 2) A source of acetate for lipid and myelin synthesis in oligodendrocytes, the glial cells that myelinate neuronal axons 3) A precursor for the synthesis of the important neuronal dipeptide N-acetylaspartylglutamate 4)N-Acetylaspartic acid may also be involved in energy production from the amino acid glutamate in neuronal mitochondria.</description>
  <cas>997-55-7</cas>
  <pubchem-id>65065</pubchem-id>
  <chemical-formula>C6H9NO5</chemical-formula>
  <weight nil="true"/>
  <appearance>White powder.</appearance>
  <melting-point>137 - 140°C</melting-point>
  <boiling-point></boiling-point>
  <density nil="true"/>
  <solubility>675 mg/mL</solubility>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure nil="true"/>
  <target nil="true"/>
  <mechanism-of-toxicity>The primary proposed functions of N-acetylaspartic acid include: 1) A neuronal osmolyte that is involved in fluid balance in the brain; 2) a source of acetate for lipid and myelin synthesis in oligodendrocytes, the glial cells that myelinate neuronal axons; 3) a precursor for the synthesis of the important neuronal dipeptide N-acetylaspartylglutamate; 4) N-acetylaspartic acid may also be involved in energy production from the amino acid glutamate in neuronal mitochondria. Excess amounts of N-acetyl-L-aspartic acid accumulated in plasma, spinal fluid, and urine have been found to be toxic. On the other hand, decreased concentration of N-acetyl-L-aspartic acid according to the in vivo spectrum of the brain has been related to disorders such as hypoacetylaspartia.</mechanism-of-toxicity>
  <metabolism nil="true"/>
  <toxicity nil="true"/>
  <lethaldose nil="true"/>
  <carcinogenicity>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source>This is an endogenously produced metabolite found in the human body. It is used in metabolic reactions, catabolic reactions or waste generation.</use-source>
  <min-risk-level nil="true"/>
  <health-effects>Chronically high levels of N-acetyl-aspartate are associated with Canavan Disease.</health-effects>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-08-29T06:18:34Z</created-at>
  <updated-at type="dateTime">2016-11-09T01:09:06Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia>N-acetylaspartate</wikipedia>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C01042</kegg-compound-id>
  <omim-id nil="true"/>
  <chebi-id>21547</chebi-id>
  <biocyc-id>CPD-420</biocyc-id>
  <ctd-id nil="true"/>
  <stitch-id nil="true"/>
  <drugbank-id nil="true"/>
  <pdb-id nil="true"/>
  <actor-id nil="true"/>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>CC(=O)N[C@@H](CC(O)=O)C(O)=O</moldb-smiles>
  <moldb-formula>C6H9NO5</moldb-formula>
  <moldb-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</moldb-inchi>
  <moldb-inchikey>OTCCIMWXFLJLIA-BYPYZUCNSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">175.1394</moldb-average-mass>
  <moldb-mono-mass type="decimal">175.048072403</moldb-mono-mass>
  <origin>Endogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id>HMDB00812</hmdb-id>
  <chembl-id>CHEMBL1162494</chembl-id>
  <chemspider-id>58576</chemspider-id>
  <structure-image-file-name nil="true"/>
  <structure-image-content-type nil="true"/>
  <structure-image-file-size type="integer" nil="true"/>
  <structure-image-updated-at type="dateTime" nil="true"/>
  <biodb-id nil="true"/>
  <synthesis-reference>Montoro, Fernando; Calatayud, Jose; Vilar, Angel.  N-Acetyl-L-aspartic acid.    Span.  (1983),     5 pp. </synthesis-reference>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM003270</chemdb-id>
  <dsstox-id nil="true"/>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id nil="true"/>
  <iupac>(2S)-2-acetamidobutanedioic acid</iupac>
</compound>
