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: C6H13NO4S

Natural Isotopic Abundance Mass: 195.23672

Mono-Isotopic Molecular Masses:

  • C12N14: 195.0565286009
  • C13N14: 201.0766576277
  • C12N15: 196.0535634941
  • C13N15: 202.0736925209

InChI string: InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)

PubChem Compound (CID): 78165
MDL: MFCD00006181
CAS Registry number: 4432-31-9
MMCD: cq_14284
Sigma-Aldrich: M3671_SIGMA
NIST: 791959329
PDB Compound ID: MES

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,