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-Adenosyl-L-homocysteine image

View large 3D structure

Molecular Formula: C14 H20 N6 O5 S

Natural Isotopic Abundance Mass: 384.4108000000

Mono-Isotopic Molecular Masses:

  • C12N14: 384.121588474
  • C13N14: 398.168556203
  • C12N15: 390.103797833
  • C13N15: 404.1507655621

InChI String: InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1

canonical SMILES: C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CSCCC(C(=O)O)N)O)O

IUPAC: IUPAC systematic
(2S)-2-amino-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methylsulfanyl]butanoic acid

IUPAC traditional: IUPAC cas
(2S)-2-amino-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylthio]butanoic acid

IUPAC openeye
(2S)-2-amino-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylsulfanyl]butanoic acid

PubChem Substance (SID):   85165093   3862936   3323
PubChem Compound (CID):   439155
KEGG: Compound ID   C00021
CAS Registry IDs:   979-92-0   75899-14-8
PDB Chemical Component   SAH
Miscellaneous Databases and IDs:   ChemIDplus 075899148

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,