Biological Magnetic Resonance Data Bank

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


Graphical representations:


View large 3D structure

Molecular Formula: C9H13NO3

Natural Isotopic Abundance Mass: 183.20442

Mono-Isotopic Molecular Masses:

  • C12N14: 183.0895432888
  • C13N14: 192.119736829
  • C12N15: 184.086578182
  • C13N15: 193.1167717222

InChI string: InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1

PubChem Compound (CID): 5816
CAS Registry number: 51028-73-0 51-43-4
Thomson Pharma: 00024574
CCRIS: 4812
ChemIDplus: 000051434
ChEBI: CHEBI:28918
DiscoveryGate: 5816
EINECS: 200-098-7
KEGG Compound ID: D00095
DrugBank: APRD00450
NCGC: NCGC00142615-03
HSDB: 4289
Sigma-Aldrich: E4250_SIGMA
NIAID: 122802
PDB Compound ID: ALE

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,