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: C10H14N2O6

Natural Isotopic Abundance Mass: 258.22796

Mono-Isotopic Molecular Masses:

  • C12N14: 258.0851861924
  • C13N14: 268.1187345704
  • C12N15: 260.0792559788
  • C13N15: 270.1128043568

InChI string: InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1

PubChem Compound (CID): 445408
CAS Registry number: 1463-10-1
MMCD: cq_10828
Sigma-Aldrich: M8905_SIGMA
ChEBI: CHEBI:30821
NIAID: 184529

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,