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: 203.23558

Mono-Isotopic Molecular Masses:

  • C12N14: 203.1157580393
  • C13N14: 212.1459515795
  • C12N15: 204.1127929325
  • 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-/m1/s1

PubChem Compound (CID): 7045767
CAS Registry number: 14992-62-2
Biological Magnetic Resonance Data Bank (BMRB): bmse000142
NIST: 1927145859

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,