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, oxidized

Graphical representations:

L(-)-Glutathione, oxidized image

Molecular Formula: C20 H32 N6 O12 S2

Natural Isotopic Abundance Mass: 612.6310800000

Mono-Isotopic Molecular Masses:

  • C12N14: 612.151961904
  • C13N14: 632.21905866
  • C12N15: 618.134171263
  • C13N15: 638.2012680188

InCHi String: InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1

isomeric SMILES: C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N

canonical SMILES: C(CC(=O)NC(CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N

IUPAC
(2S)-2-amino-4-[[(1R)-2-[(2R)-2-[[(4S)-4-amino-4-carboxy-butanoyl]amino]-2-(carboxymethylcarbamoyl)ethyl]disulfanyl-1-(carboxymethylcarbamoyl)ethyl]carbamoyl]butanoic acid

IUPAC cas
(2S)-2-amino-4-[[[(1R)-2-[(2R)-2-[[(4S)-4-amino-4-carboxy-1-oxo-butyl]amino]-2-[(carboxymethylamino)-oxo-methyl]ethyl]disulfanyl-1-[(carboxymethylamino)-oxo-methyl]ethyl]amino]-oxo-methyl]butanoic acid

PubChem Substance (SID):   85164993   207340   3427
PubChem Compound (CID):   65359
KEGG: Compound ID   C00127
CAS Registry IDs:   10421-65-5   121-24-4   27025-41-8
PDB Chemical Component   GDS
Miscellaneous Databases and IDs:   CHEBI 17858   EINECS 248-170-7   CCRIS 780

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.