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-Adenosyl-L-homocysteine

S-Adenosyl-L-homocysteine bmse000289 - Data bmst000284 - Theory

S_Adenosyl_L_homocysteine synonyms

D-Ribitol, 5-S-(3-amino-3-carboxypropyl)-1-C-(7-amino-1H-pyrazolo(4,3-d)pyrimidin-3-yl)-1,4-anhydro-5-thio-, (1S,5(S))-; BRN 5166233; Formycinylhomocysteine; S-Adenosylhomocysteine

Wikipedia:

Graphical representations:

S_Adenosyl_L_homocysteine

View large 3D structure

Molecular Formula: C14H20N6O5S

Natural Isotopic Abundance Mass: 384.4108000000

Mono-Isotopic Molecular Masses:

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

InChI string: InChI=1/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/f/h23H,16H2

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

PubChem Compound (CID): 439155
KEGG Compound ID: C00021
ChemIDplus: 075899148
CAS Registry number: 979-92-0 75899-14-8

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (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, https://www.nature.com/articles/sdata201773)