BMRB

Biological Magnetic Resonance Data Bank


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

Beta-Alanine

Graphical representations:

beta-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/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)

isomeric and canonical SMILES: C(CN)C(=O)O

IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye: IUPAC systematic
3-aminopropanoic acid

PubChem Substance (SID):   85164985   151007   3399
PubChem Compound (CID):   239
KEGG: Compound ID   C00099
CAS Registry IDs:   107-95-9   16690-93-0   36321-40-1   39748-53-3   87867-95-6
PDB Chemical Component   BAL
Miscellaneous Databases and IDs:   CHEBI 16958   NSC 7603   FEMA No. 3252   EINECS 203-536-5

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, https://www.nature.com/articles/sdata201773