Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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L-Aspartic Acid

Graphical representations:

L-Aspartic acid 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-/m0/s1

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

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

(2S)-2-aminobutanedioic acid

IUPAC traditional
(2S)-2-aminosuccinic acid

PubChem Substance (SID):   85164880   148792   3351
PubChem Compound (CID):   5960
KEGG: Compound ID   C00049
CAS Registry IDs:   1115-63-5   14007-45-5   17090-93-6   181119-33-5   2001-89-0   2068-80-6   21059-46-1   3792-50-5   39162-75-9   5598-53-8   56-84-8   6899-03-2
PDB Chemical Component   ASP   ASP_LFOH   ASP_LFZW
Miscellaneous Databases and IDs:   CHEBI 17053   NSC 3973   EINECS 200-291-6   FEMA No. 3565   Beilstein Handbook Reference 4-04-00-02998   HSDB 1430

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,