BMRB

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-Glutathione reduced

Graphical representations:

L-Glutathione reduced image

Molecular Formula: C10 H17 N3 O6 S

Natural Isotopic Abundance Mass: 307.3234800000

Mono-Isotopic Molecular Masses:

  • C12N14: 307.083805984
  • C13N14: 317.117354362
  • C12N15: 310.074910664
  • C13N15: 320.1084590415

InCHi String: InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1

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

IUPAC: IUPAC openeye: IUPAC systematic
2-amino-4-[[1-(carboxymethylcarbamoyl)-2-sulfanyl-ethyl]carbamoyl]butanoic acid

IUPAC traditional
2-amino-4-[[1-(carboxymethylcarbamoyl)-2-mercapto-ethyl]carbamoyl]butanoic acid

IUPAC cas
2-amino-4-[[[1-[(carboxymethylamino)-oxo-methyl]-2-mercapto-ethyl]amino]-oxo-methyl]butanoic acid

PubChem Substance (SID):   85165006   149185   3353
PubChem Compound (CID):   745   124886
KEGG: Compound ID   C00051
CAS Registry IDs:   70-18-8
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CHEBI 16856   NSC 400639   CCRIS 2094   EINECS 200-725-4

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.