BMRB

Biological Magnetic Resonance Data Bank


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

S-(5'-Adenosyl)-L-methionine

Graphical representations:

s-(5'-Adenosyl)-L-methionine image

Molecular Formula: C15 H23 N6 O5 S +

Natural Isotopic Abundance Mass: 399.44532

Mono-Isotopic Molecular Masses:

  • C12N14: 399.14506357
  • C13N14: 414.195386137
  • C12N15: 405.1272729292
  • C13N15: 420.1775954962

InCHi String:

isomeric SMILES: C[S+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O

canonical SMILES: C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O

IUPAC: IUPAC systematic
(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl-methyl-sulfonio]butanoate

IUPAC traditional: IUPAC cas: IUPAC openeye
(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-methyl-sulfonio]butanoate

PubChem Substance (SID):   111677717   176451   3321
PubChem Compound (CID):   34755
KEGG: Compound ID   C00019
CAS Registry IDs:   23095-97-8   2613-02-7   28378-99-6   29908-03-0   5134-37-2   86522-35-2   86866-89-9
PDB Chemical Component   EEM   SAM
Miscellaneous Databases and IDs:   CHEBI 15414   EINECS 249-946-8   CCRIS 7130

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.