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:


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Molecular Formula: C8H16N2O3

Natural Isotopic Abundance Mass: 188.22424

Mono-Isotopic Molecular Masses:

  • C12N14: 188.1160923903
  • C13N14: 196.1429310927
  • C12N15: 190.1101621767
  • C13N15: 198.1370008791

InChI string: InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1

PubChem Compound (CID): 92907
CAS Registry number: 1946-82-3
MDL number: MFCD00008233
MMCD: cq_09310
EC Number: 217-747-5
CAS Registry number: 1946-82-3
Sigma-Aldrich: A2010_SIGMA
ChEBI: CHEBI:35704
EINECS: 217-747-5
ChemIDplus: 001946823
TCI (Tokyo Chemical Industry): A2171

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,