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-Cystathionine synonyms



Graphical representations:

L-Cystathionine image

View large 3D structure

Molecular Formula: C7 H14 N2 O4 S

Natural Isotopic Abundance Mass: 222.2620600000

Mono-Isotopic Molecular Masses:

  • C12N14: 222.067427638
  • C13N14: 229.090911503
  • C12N15: 224.061497425
  • C13N15: 231.0849812892

InChI String: InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+/m0/s1

isomeric SMILES: C(CSC[C@H](C(=O)O)N)[C@@H](C(=O)O)N

canonical SMILES: C(CSCC(C(=O)O)N)C(C(=O)O)N

IUPAC: IUPAC openeye: IUPAC systematic
(2S)-2-amino-4-[(2S)-2-amino-2-carboxy-ethyl]sulfanyl-butanoic acid

IUPAC traditional: IUPAC cas
(2S)-2-amino-4-[(2S)-2-amino-2-carboxy-ethyl]thio-butanoic acid

PubChem Substance (SID):   111677716   5347
PubChem Compound (CID):   439698
KEGG: Compound ID   C02291
CAS Registry IDs:   56-88-2
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CHEBI 17482

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,