Biological Magnetic Resonance Data Bank

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


Graphical representations:

D-Aspartate image

View large 3D structure

Molecular Formula: C4 H7 N O4

Natural Isotopic Abundance Mass: 133.1026800000

Mono-Isotopic Molecular Masses:

  • C12N14: 133.037507718
  • C13N14: 137.05092707
  • C12N15: 134.034542612
  • C13N15: 138.0479619627

InChI String: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1

canonical SMILES: C(C(C(=O)O)N)C(=O)O

IUPAC: IUPAC openeye: IUPAC cas: IUPAC systematic
(2S)-2-aminobutanedioic acid

IUPAC traditional
(2S)-2-aminosuccinic acid

PubChem Substance (SID):   85165078   669011   3692
PubChem Compound (CID):   83887
KEGG: Compound ID   C00402
CAS Registry IDs:   1783-96-6
PDB Chemical Component   ASP   ASP_LFOH
Miscellaneous Databases and IDs:   ChemIDplus 001783966   EINECS 217-234-6   Beilstein Handbook Reference 4-04-00-02998

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: 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,