BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Ethyl 4-aminobutyrate

Graphical representations:

Ethyl 4-aminobutyrate image

View large 3D structure

Molecular Formula: C6 H13 N O2

Natural Isotopic Abundance Mass: 131.17292

Mono-Isotopic Molecular Masses:

  • C12N14: 131.0946286667
  • C13N14: 137.1147576935
  • C12N15: 132.0916635599
  • C13N15: 138.1117925867

InChI String: InChI=1S/C6H13NO2/c1-2-9-6(8)4-3-5-7/h2-5,7H2,1H3

canonical and isomeric SMILES: CCOC(=O)CCCN

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME
ethyl 4-aminobutanoate

PUBCHEM iupac TRADITIONAL NAME
4-aminobutyric acid ethyl ester

PUBCHEM iupac CAS NAME
4-aminobutanoic acid ethyl ester

PUBCHEM iupac SYSTEMATIC NAME
ethyl 4-azanylbutanoate

PubChem Substance (SID):   144080974   24864335   126411281
PubChem Compound (CID):   23365
KEGG: Compound ID   n/a
CAS Registry IDs:   6937-16-2
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 6937-16-2   Sigma-Aldrich 390666_ALDRICH   805 882-489-742   PDSP nsc40245   Center for Chemical Genomics, University of Michigan CCG-36562   ChemSpider 21850

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