ChEBI


 22 21  0  0  1  0  0  0  0  0  1 V2000
   14.1681   -6.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8164   -5.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5164   -5.9244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1785   -7.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5923   -6.4727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8164   -5.1727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8681   -6.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4578   -7.6037    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.3233   -5.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2164   -5.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8681   -7.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4578   -8.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9716   -6.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5681   -6.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8095   -8.7279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9716   -6.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6199   -5.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9199   -5.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2681   -6.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9199   -5.1727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6199   -5.9210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2716   -7.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
M  END
> <ID>
CHEBI:16225

> <NAME>
S-formylglutathione

> <DEFINITION>
A S-acylglutathione in which the acyl group specified is formyl.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:8956; CHEBI:12746; CHEBI:12764; CHEBI:22044

> <SYNONYM>
S-Formylglutathione; N-(S-(formyl-N-L-gamma-glutamyl)-L-cysteinyl)glycine

> <IUPAC_NAME>
L-gamma-glutamyl-S-formyl-L-cysteinylglycine

> <FORMULA>
C11H17N3O7S

> <MASS>
335.33470

> <MONOISOTOPIC_MASS>
335.07872

> <CHARGE>
0

> <SMILES>
N[C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)NCC(O)=O)C(O)=O

> <INCHI>
InChI=1S/C11H17N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h5-7H,1-4,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1

> <INCHIKEY>
FHXAGOICBFGEBF-BQBZGAKWSA-N

> <CAS_REGISTRY_NUMBER>
50409-81-9

> <REAXYS_REGISTRY_NUMBER>
2170960

> <CHEMIDPLUS>
50409-81-9

> <ECMDB_ACCESSION>
ECMDB01550

> <KEGG_COMPOUND_ACCESSION>
C01031

> <METACYC_ACCESSION>
CPD-548

> <YMDB_ACCESSION>
YMDB00320

> <PUBMED_CITATION>
22937752; 23274177; 2806555

$$$$