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: C6H15O3NaSiS

Natural Isotopic Abundance Mass: 218.32177

Mono-Isotopic Molecular Masses:

  • C12N14: 218.0408862405
  • C13N14: 224.0610152673
  • C12N15: 218.0408862405
  • C13N15: 224.0610152673

InChI string: InChI=1S/C6H16O3SSi.Na/c1-11(2,3)6-4-5-10(7,8)9;/h4-6H2,1-3H3,(H,7,8,9);/q;+1/p-1

PubChem Compound (CID): 5167273
CAS Registry number: 2039-96-5
MDL number: MFCD00007537
Beilstein Registry Number: 4035923
EC Number: 218-031-5
Sigma-Aldrich: 178837_ALDRICH

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,