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: C10H18N2O3

Natural Isotopic Abundance Mass: 214.26152

Mono-Isotopic Molecular Masses:

  • C12N14: 214.1317424545
  • C13N14: 224.1652908325
  • C12N15: 216.1258122409
  • C13N15: 226.1593606189

InChI string: InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1

PubChem Compound (CID): 445027
CAS Registry number: 533-48-2
ChemSpider: 392787
ChEBI: CHEBI:42280
DiscoveryGate: 445027
DrugBank: EXPT01280
BIND: 883
Sigma-Aldrich: D1411_SIGMA
MMDB: 12022.6
PDB Compound ID: DTB

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,