BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

DL-Methionine sulfoxide

Graphical representations:

DL-Methionine sulfoxide image

Molecular Formula: C5 H11 N O3 S

Natural Isotopic Abundance Mass: 165.21074

Mono-Isotopic Molecular Masses:

  • C12N14: 165.0459639146
  • C13N14: 170.0627381036
  • C12N15: 166.0429988078
  • C13N15: 171.0597729968

InCHi String: InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)

canonical and isomeric SMILES: CS(=O)CCC(C(=O)O)N

PUBCHEM iupac NAME: PUBCHEM iupac CAS NAME
2-amino-4-methylsulfinylbutanoic acid

PUBCHEM iupac TRADITIONAL NAME
2-amino-4-methylsulfinyl-butyric acid

PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
2-amino-4-methylsulfinyl-butanoic acid

PubChem Substance (SID):   85165189   46508428   2890
PubChem Compound (CID):   847
KEGG: Compound ID   n/a
CAS Registry IDs:   4241-59-2   454-41-1   62697-73-8
PDB Chemical Component   MHO   SME
Miscellaneous Databases and IDs:   Sigma-Aldrich 64430_FLUKA   ChemIDplus 062697738   ChemSpider 824   EINECS 207-225-5   DrugBank DB02467   ChemDB 4116650

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.