Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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L-Methionine Methylsulfonium Iodide

L-Methionine Methylsulfonium Iodide synonyms

(1)-(3-Amino-3-carboxypropyl)dimethylsulphonium iodide


Graphical representations:

L-Methionine methylsulfonium iodide image

View large 3D structure

Molecular Formula: C6 H14 N O2 S I

Natural Isotopic Abundance Mass: 291.1503300000

Mono-Isotopic Molecular Masses:

  • C12N14: 290.978992389
  • C13N14: 296.999121416
  • C12N15: 291.976027282
  • C13N15: 297.9961563088

InChI String: InChI=1S/C6H13NO2S.HI/c1-10(2)4-3-5(7)6(8)9;/h5H,3-4,7H2,1-2H3;1H/t5-;/m0./s1

isomeric and canonical SMILES: C[S+](C)CCC(C(=O)O)N.[I-]

IUPAC: IUPAC systematic
(3-amino-3-carboxy-propyl)-dimethyl-sulfanium iodide

IUPAC traditional: IUPAC cas: IUPAC openeye
(3-amino-3-carboxy-propyl)-dimethyl-sulfonium iodide

PubChem Substance (SID):   85164979   3886671
PubChem Compound (CID):   200814
KEGG: Compound ID   n/a
CAS Registry IDs:   34236-06-1
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   EINECS 251-893-0

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: 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,