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:


View large 3D structure

Molecular Formula: C6H9NO5

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

PubChem Compound (CID): 65065
CAS Registry number: 997-55-7
Sigma-Aldrich: 00920_FLUKA
ChEBI: CHEBI:21547
ChemBank: Spectrum_001592
ChemIDplus: 000997557
ChemSpider: 58576
KEGG Compound ID: C01042
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.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,