Marvin  10011015532D          

 22 21  0  0  0  0            999 V2000
   15.5850   -6.9265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2981   -6.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8681   -6.5169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5964   -7.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2981   -5.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1550   -6.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8037   -8.3641    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4381   -6.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1550   -7.7535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8037   -9.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7250   -6.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0905   -9.6007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0120   -6.5169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2950   -6.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0120   -5.6900    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.5819   -6.5131    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.2988   -7.7535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0121   -6.9302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7270   -6.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4411   -6.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1555   -6.5417    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.4411   -7.7568    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  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  CHG  3  15   1  16  -1  21  -1
M  END
> <ID>
CHEBI:57688

> <NAME>
S-formylglutathionate(1-)

> <DEFINITION>
The conjugate base of S-formylglutathione having anionic carboxy groups and a protonated primary amino group.

> <STAR>
3

> <SYNONYM>
S-formylglutathione

> <IUPAC_NAME>
(2S)-2-azaniumyl-5-{[(2R)-1-[(carboxylatomethyl)amino]-3-(formylsulfanyl)-1-oxopropan-2-yl]amino}-5-oxopentanoate

> <FORMULA>
C11H16N3O7S

> <MASS>
334.32600

> <MONOISOTOPIC_MASS>
334.07144

> <CHARGE>
-1

> <SMILES>
[NH3+][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)/p-1/t6-,7-/m0/s1

> <INCHIKEY>
FHXAGOICBFGEBF-BQBZGAKWSA-M

$$$$