Biological Magnetic Resonance Data Bank

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

Graphical representations:


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Molecular Formula: C4H9NO2

Natural Isotopic Abundance Mass: 103.11976

Mono-Isotopic Molecular Masses:

  • C12N14: 103.0633285383
  • C13N14: 107.0767478895
  • C12N15: 104.0603634315
  • C13N15: 108.0737827827

InChI string: InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)

PubChem Compound (CID): 119
CAS Registry number: 28805-76-7 56-12-2
Sigma-Aldrich: A5835_SIGMA
ChEBI: CHEBI:16865
ChemIDplus: 028805767
ChemSpider: 16205468
BIND: 1855
CCRIS: 3721
NMRShiftDB: 10008874
EPA Pesticide Chemical Code: 030802
CambridgeSoft Corporation: 432
LipidMAPS: LMFA01100039
DrugBank: EXPT00402
KEGG Compound ID: D00058
NCGC: NCGC00024546-01
ChemDB: 3966749
NIST Chemistry WebBook: 624163905
PDB Compound ID: ABU

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (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,