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: C9H18O5S

Natural Isotopic Abundance Mass: 238.30122

Mono-Isotopic Molecular Masses:

  • C12N14: 238.0874943783
  • C13N14: 247.1176879185
  • C12N15: 238.0874943783
  • C13N15: 247.1176879185

InChI string: InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6-,7+,8+,9-/m0/s1

PubChem Compound (CID): 16217509
CAS Registry number: 367-93-1
MDL number: MFCD00063273
Beilstein Registry Number: 4631
EC Number: 206-703-0
Sigma-Aldrich: I6758_SIAL

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,