Ketcher 11061716032D 1   1.00000     0.00000     0

 20 19  0     1  0            999 V2000
    6.3304   -4.7477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1964   -4.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0625   -4.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9285   -4.2477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7945   -4.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6605   -4.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5265   -4.7477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3925   -4.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2585   -4.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1245   -4.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9906   -4.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8565   -4.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7226   -4.7477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1964   -3.2477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7945   -5.7477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6605   -3.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7945   -2.7477    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3925   -3.2477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8565   -3.2477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9906   -5.7477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
  2 14  2  0     0  0
  5 15  2  0     0  0
  6 16  1  6     0  0
 16 17  1  0     0  0
  8 18  2  0     0  0
 12 19  2  0     0  0
 11 20  2  0     0  0
M  END
> <ID>
CHEBI:138934

> <NAME>
N-(4-oxoglutaryl)-L-cysteinylglycine

> <DEFINITION>
A dipeptide that is glutathione in which the amino group on the glutamyl residue has been replaced by an oxo group.

> <STAR>
3

> <SYNONYM>
gamma-(4-oxoglutaryl)-L-cysteinylglycine; deaminated glutathione

> <IUPAC_NAME>
N-(4-carboxy-4-oxobutanoyl)-L-cysteinylglycine

> <FORMULA>
C10H14N2O7S

> <MASS>
306.294

> <MONOISOTOPIC_MASS>
306.05217

> <CHARGE>
0

> <SMILES>
OC(CNC([C@@H](NC(CCC(C(O)=O)=O)=O)CS)=O)=O

> <INCHI>
InChI=1S/C10H14N2O7S/c13-6(10(18)19)1-2-7(14)12-5(4-20)9(17)11-3-8(15)16/h5,20H,1-4H2,(H,11,17)(H,12,14)(H,15,16)(H,18,19)/t5-/m0/s1

> <INCHIKEY>
PMIVQUCENWNWHX-YFKPBYRVSA-N

> <REAXYS_REGISTRY_NUMBER>
31104039

> <METACYC_ACCESSION>
CPD-19971

> <PUBMED_CITATION>
28373563

$$$$