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:

L-Alanine image

View large 3D structure

Molecular Formula: C3 H7 N O2

Natural Isotopic Abundance Mass: 89.0931800000

Mono-Isotopic Molecular Masses:

  • C12N14: 89.0476784741
  • C13N14: 92.0577429875
  • C12N15: 90.0447133673
  • C13N15: 93.0547778807

InChI String: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1

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

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

(2S)-2-aminopropanoic acid

PubChem Substance (SID):   85164877   148776   3343
PubChem Compound (CID):   5950
KEGG: Compound ID   C00041
CAS Registry IDs:   115967-49-2   170805-71-7   56-41-7   6898-94-8
PDB Chemical Component   ALA   ALA_LFOH   ALA_LFZW
Miscellaneous Databases and IDs:   CHEBI 16977   NSC 206315   EINECS 200-273-8   HSDB 1801

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,