BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

N-acetyl-L-aspartic acid

Graphical representations:

N-acetyl-L-aspartic acid image

Molecular Formula: C6 H9 N O5

Natural Isotopic Abundance Mass: 175.13936

Mono-Isotopic Molecular Masses:

  • C12N14: 175.0480724046
  • C13N14: 181.0682014314
  • C12N15: 176.0451072978
  • C13N15: 182.0652363246

InCHi String: 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

canonical SMILES: CC(=O)NC(CC(=O)O)C(=O)O

isomeric SMILES: CC(=O)N[C@@H](CC(=O)O)C(=O)O

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
(2S)-2-acetamidobutanedioic acid

PUBCHEM iupac TRADITIONAL NAME
(2S)-2-acetamidosuccinic acid

PubChem Substance (SID):   85165212   11495406   24845104
PubChem Compound (CID):   65065
KEGG: Compound ID   C01042
CAS Registry IDs:   997-55-7
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 00920_FLUKA   ChEBI CHEBI:21547   ChemBank Spectrum_001592   ChemIDplus 000997557   ChemSpider 58576   EINECS 213-643-9   Beilstein Handbook Reference 4-04-00-03015

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.