BMRB

Biological Magnetic Resonance Data Bank


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

DL-homocysteine

Graphical representations:

DL-homocysteine image

Molecular Formula: C4 H9 N O2 S

Natural Isotopic Abundance Mass: 135.18476

Mono-Isotopic Molecular Masses:

  • C12N14: 135.0353992283
  • C13N14: 139.0488185795
  • C12N15: 136.0324341215
  • C13N15: 140.0458534727

InCHi String: InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)

canonical and isomeric SMILES: C(CS)C(C(=O)O)N

PUBCHEM iupac NAME
2-amino-4-sulfanylbutanoic acid

PUBCHEM iupac TRADITIONAL NAME
2-amino-4-mercapto-butyric acid

PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
2-amino-4-sulfanyl-butanoic acid

PUBCHEM iupac CAS NAME
2-amino-4-mercaptobutanoic acid

PubChem Substance (SID):   85165219   8144236   46507349
PubChem Compound (CID):   778
KEGG: Compound ID   C05330
CAS Registry IDs:   6681-97-6   454-28-4   454-29-5
PDB Chemical Component   HCS
Miscellaneous Databases and IDs:   Sigma-Aldrich H4628_SIGMA   ChEBI CHEBI:17230   BioCyc HOMO-CYS   ChemIDplus 000454295   ChemSpider 13860132   EINECS 207-222-9   NIST 1709797319   CambridgeSoft Corporation 4510   DrugBank DB04422   ChemDB 6681976

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.