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:

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

View large 3D structure

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: InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27+/m0/s1

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

IUPAC traditional: IUPAC cas: IUPAC openeye

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.

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,