Biological Magnetic Resonance Data Bank

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


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Molecular Formula: C9H17NO4

Natural Isotopic Abundance Mass: 203.2355800000

Mono-Isotopic Molecular Masses:

  • C12N14: 203.115758039
  • C13N14: 212.14595158
  • C12N15: 204.112792932
  • C13N15: 213.1429864727

InChI string: InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m0/s1

IUPAC: 3-acetyloxy-4-trimethylammonio-butanoate

PubChem Compound (CID): 1
CAS Registry number: 870-77-9

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,