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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 04:48:13 UTC

Update Date

2022-03-07 03:17:57 UTC

HMDB ID

HMDB0062625

Secondary Accession Numbers

HMDB62625

Metabolite Identification

Common Name

S-formylglutathionate(1-)

Description

S-formylglutathionate(1-) belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. S-formylglutathionate(1-) is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0062625
     RDKit          3D
S-formylglutathionate(1-)
 39 38  0  0  0  0  0  0  0  0999 V2000
    3.8504   -0.2662   -2.2780 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378   -0.7779   -1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1151    0.1394   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2715   -0.1913    1.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270   -0.1612    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2334   -1.0030   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1138    0.6770    1.6332 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039    0.7866    1.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8216    2.1695    1.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6250    2.2279    1.6447 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1400    3.9040    2.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5198    4.8714    1.6224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6781    0.4615    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901    1.2032   -0.9716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4722   -0.5352   -0.0868 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534   -0.8757   -1.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0646   -2.3317   -1.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031   -2.8477   -2.6083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961   -3.1468   -0.4283 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3206   -2.1538   -0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6766   -2.8536   -0.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4571   -2.7316   -1.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7897   -0.2421   -1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611    0.7491   -2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026   -0.7062   -1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0666    1.2071   -0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1883    0.0138    0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    0.4665    2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5441   -1.2278    1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0272   -1.9344    0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647    0.0735    2.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896    2.8971    1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5660    2.4323    2.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0067    4.1155    2.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8567    1.6346   -1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7690   -0.2926   -1.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0104   -0.5750   -2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866   -2.8490    0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3768   -2.3268   -1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
  8 13  1  0
 13 14  1  0
 13 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
  2 20  1  0
 20 21  2  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  6 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 11 34  1  0
 14 35  1  0
 16 36  1  0
 16 37  1  0
 19 38  1  0
 22 39  1  0
M  END


  Mrv1652305171804512D          

 22 21  0  0  0  0            999 V2000
    2.7770   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -3.1599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -4.8099    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243   -6.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -2.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243   -1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9388   -0.6849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -0.6849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -4.3974    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  4  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 22  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062625

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CCC(O)=NC(CSC=O)C(O)=NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
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)

> <INCHI_KEY>
FHXAGOICBFGEBF-UHFFFAOYSA-N

> <FORMULA>
C11H17N3O7S

> <MOLECULAR_WEIGHT>
335.33

> <EXACT_MASS>
335.078721073

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
31.772206518136507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-(formylsulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid

> <ALOGPS_LOGP>
-2.90

> <JCHEM_LOGP>
-3.6135877758806356

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.202598770633251

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.831690186076873

> <JCHEM_PKA_STRONGEST_BASIC>
9.536118485489968

> <JCHEM_POLAR_SURFACE_AREA>
182.87

> <JCHEM_REFRACTIVITY>
75.13560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-{[1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-(formylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062625
     RDKit          3D
S-formylglutathionate(1-)
 39 38  0  0  0  0  0  0  0  0999 V2000
    3.8504   -0.2662   -2.2780 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378   -0.7779   -1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1151    0.1394   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2715   -0.1913    1.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270   -0.1612    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2334   -1.0030   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1138    0.6770    1.6332 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039    0.7866    1.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8216    2.1695    1.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6250    2.2279    1.6447 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1400    3.9040    2.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5198    4.8714    1.6224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6781    0.4615    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901    1.2032   -0.9716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4722   -0.5352   -0.0868 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534   -0.8757   -1.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0646   -2.3317   -1.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031   -2.8477   -2.6083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961   -3.1468   -0.4283 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3206   -2.1538   -0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6766   -2.8536   -0.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4571   -2.7316   -1.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7897   -0.2421   -1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611    0.7491   -2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026   -0.7062   -1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0666    1.2071   -0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1883    0.0138    0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    0.4665    2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5441   -1.2278    1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0272   -1.9344    0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647    0.0735    2.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896    2.8971    1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5660    2.4323    2.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0067    4.1155    2.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8567    1.6346   -1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7690   -0.2926   -1.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0104   -0.5750   -2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866   -2.8490    0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3768   -2.3268   -1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
  8 13  1  0
 13 14  1  0
 13 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
  2 20  1  0
 20 21  2  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  6 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 11 34  1  0
 14 35  1  0
 16 36  1  0
 16 37  1  0
 19 38  1  0
 22 39  1  0
M  END

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  C   UNK     0       5.184  -5.898   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       5.184  -4.358   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       3.850  -6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.516  -5.898   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.183  -6.668   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.151  -5.898   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.485  -6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.485  -8.208   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0      -2.818  -8.978   0.000  0.00  0.00           S+0
HETATM   10  C   UNK     0      -2.818 -10.518   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.152 -11.288   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.818  -5.898   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.152  -6.668   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      -2.818  -4.358   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -4.152  -3.588   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.152  -2.048   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.486  -1.278   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.818  -1.278   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.517  -6.668   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.851  -5.898   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.517  -8.208   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.183  -8.208   0.000  0.00  0.00           O+0
CONECT    1    2    3   19                                                  
CONECT    2    1                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   22                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    7   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    1   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22    5                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

COMPND    HMDB0062625
HETATM    1  N1  UNL     1       3.850  -0.266  -2.278  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.938  -0.778  -1.214  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.115   0.139  -0.039  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.271  -0.191   1.135  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.827  -0.161   0.926  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.233  -1.003  -0.001  1.00  0.00           O  
HETATM    7  N2  UNL     1       0.114   0.677   1.633  1.00  0.00           N  
HETATM    8  C5  UNL     1      -1.304   0.787   1.507  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.822   2.169   1.827  1.00  0.00           C  
HETATM   10  S1  UNL     1      -3.625   2.228   1.645  1.00  0.00           S  
HETATM   11  C7  UNL     1      -4.140   3.904   2.046  1.00  0.00           C  
HETATM   12  O2  UNL     1      -3.520   4.871   1.622  1.00  0.00           O  
HETATM   13  C8  UNL     1      -1.678   0.461   0.098  1.00  0.00           C  
HETATM   14  O3  UNL     1      -1.190   1.203  -0.972  1.00  0.00           O  
HETATM   15  N3  UNL     1      -2.472  -0.535  -0.087  1.00  0.00           N  
HETATM   16  C9  UNL     1      -2.853  -0.876  -1.440  1.00  0.00           C  
HETATM   17  C10 UNL     1      -3.065  -2.332  -1.525  1.00  0.00           C  
HETATM   18  O4  UNL     1      -3.403  -2.848  -2.608  1.00  0.00           O  
HETATM   19  O5  UNL     1      -2.896  -3.147  -0.428  1.00  0.00           O  
HETATM   20  C11 UNL     1       3.321  -2.154  -0.876  1.00  0.00           C  
HETATM   21  O6  UNL     1       2.677  -2.854  -0.082  1.00  0.00           O  
HETATM   22  O7  UNL     1       4.457  -2.732  -1.457  1.00  0.00           O  
HETATM   23  H1  UNL     1       4.790  -0.242  -1.790  1.00  0.00           H  
HETATM   24  H2  UNL     1       3.561   0.749  -2.366  1.00  0.00           H  
HETATM   25  H3  UNL     1       1.903  -0.706  -1.579  1.00  0.00           H  
HETATM   26  H4  UNL     1       3.067   1.207  -0.342  1.00  0.00           H  
HETATM   27  H5  UNL     1       4.188   0.014   0.298  1.00  0.00           H  
HETATM   28  H6  UNL     1       2.512   0.466   2.024  1.00  0.00           H  
HETATM   29  H7  UNL     1       2.544  -1.228   1.494  1.00  0.00           H  
HETATM   30  H8  UNL     1      -0.027  -1.934   0.342  1.00  0.00           H  
HETATM   31  H9  UNL     1      -1.765   0.073   2.214  1.00  0.00           H  
HETATM   32  H10 UNL     1      -1.390   2.897   1.087  1.00  0.00           H  
HETATM   33  H11 UNL     1      -1.566   2.432   2.866  1.00  0.00           H  
HETATM   34  H12 UNL     1      -5.007   4.116   2.669  1.00  0.00           H  
HETATM   35  H13 UNL     1      -1.857   1.635  -1.598  1.00  0.00           H  
HETATM   36  H14 UNL     1      -3.769  -0.293  -1.694  1.00  0.00           H  
HETATM   37  H15 UNL     1      -2.010  -0.575  -2.111  1.00  0.00           H  
HETATM   38  H16 UNL     1      -2.387  -2.849   0.414  1.00  0.00           H  
HETATM   39  H17 UNL     1       5.377  -2.327  -1.360  1.00  0.00           H  
CONECT    1    2   23   24
CONECT    2    3   20   25
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6    7    7
CONECT    6   30
CONECT    7    8
CONECT    8    9   13   31
CONECT    9   10   32   33
CONECT   10   11
CONECT   11   12   12   34
CONECT   13   14   15   15
CONECT   14   35
CONECT   15   16
CONECT   16   17   36   37
CONECT   17   18   18   19
CONECT   19   38
CONECT   20   21   21   22
CONECT   22   39
END

HMDB0062625
     RDKit          3D
S-formylglutathionate(1-)
 39 38  0  0  0  0  0  0  0  0999 V2000
    3.8504   -0.2662   -2.2780 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378   -0.7779   -1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1151    0.1394   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2715   -0.1913    1.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270   -0.1612    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2334   -1.0030   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1138    0.6770    1.6332 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039    0.7866    1.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8216    2.1695    1.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6250    2.2279    1.6447 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1400    3.9040    2.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5198    4.8714    1.6224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6781    0.4615    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901    1.2032   -0.9716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4722   -0.5352   -0.0868 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534   -0.8757   -1.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0646   -2.3317   -1.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031   -2.8477   -2.6083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961   -3.1468   -0.4283 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3206   -2.1538   -0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6766   -2.8536   -0.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4571   -2.7316   -1.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7897   -0.2421   -1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611    0.7491   -2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026   -0.7062   -1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0666    1.2071   -0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1883    0.0138    0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    0.4665    2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5441   -1.2278    1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0272   -1.9344    0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647    0.0735    2.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896    2.8971    1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5660    2.4323    2.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0067    4.1155    2.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8567    1.6346   -1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7690   -0.2926   -1.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0104   -0.5750   -2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866   -2.8490    0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3768   -2.3268   -1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
  8 13  1  0
 13 14  1  0
 13 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
  2 20  1  0
 20 21  2  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  6 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 11 34  1  0
 14 35  1  0
 16 36  1  0
 16 37  1  0
 19 38  1  0
 22 39  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
S-Formylglutathionic acid(1-)	Generator

Chemical Formula

C₁₁H₁₇N₃O₇S

Average Molecular Weight

335.33

Monoisotopic Molecular Weight

335.078721073

IUPAC Name

2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-(formylsulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid

Traditional Name

2-amino-4-{[1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-(formylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}butanoic acid

CAS Registry Number

Not Available

SMILES

NC(CCC(O)=NC(CSC=O)C(O)=NCC(O)=O)C(O)=O

InChI Identifier

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)

InChI Key

FHXAGOICBFGEBF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Gamma-glutamyl alpha peptide
Glutamine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Cysteine or derivatives
Alpha-amino acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
N-acyl-amine
Fatty acyl
Fatty amide
Dicarboxylic acid or derivatives
Fatty acid
Secondary carboxylic acid amide
Amino acid or derivatives
Thiocarboxylic acid ester
Carboxamide group
Carbothioic s-ester
Amino acid
Sulfenyl compound
Carboxylic acid
Thiocarboxylic acid or derivatives
Organosulfur compound
Primary amine
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Amine
Organic oxide
Organopnictogen compound
Primary aliphatic amine
Organooxygen compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1.77 g/l	ALOGPS
LogP	-1.73	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.9	ALOGPS
logP	-3.6	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	1.83	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	182.87 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	75.14 m³·mol⁻¹	ChemAxon
Polarizability	31.77 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	170.909	30932474
DeepCCS	[M-H]-	168.551	30932474
DeepCCS	[M-2H]-	201.437	30932474
DeepCCS	[M+Na]+	177.002	30932474
AllCCS	[M+H]+	171.0	32859911
AllCCS	[M+H-H2O]+	168.5	32859911
AllCCS	[M+NH4]+	173.4	32859911
AllCCS	[M+Na]+	174.1	32859911
AllCCS	[M-H]-	170.0	32859911
AllCCS	[M+Na-2H]-	170.4	32859911
AllCCS	[M+HCOO]-	170.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
S-formylglutathionate(1-)	NC(CCC(O)=NC(CSC=O)C(O)=NCC(O)=O)C(O)=O	3954.9	Standard polar	33892256
S-formylglutathionate(1-)	NC(CCC(O)=NC(CSC=O)C(O)=NCC(O)=O)C(O)=O	2394.8	Standard non polar	33892256
S-formylglutathionate(1-)	NC(CCC(O)=NC(CSC=O)C(O)=NCC(O)=O)C(O)=O	3153.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
S-formylglutathionate(1-),1TMS,isomer #1	C[Si](C)(C)OC(CCC(N)C(=O)O)=NC(CSC=O)C(O)=NCC(=O)O	2927.9	Semi standard non polar	33892256
S-formylglutathionate(1-),1TMS,isomer #2	C[Si](C)(C)OC(=NCC(=O)O)C(CSC=O)N=C(O)CCC(N)C(=O)O	2937.2	Semi standard non polar	33892256
S-formylglutathionate(1-),1TMS,isomer #3	C[Si](C)(C)OC(=O)CN=C(O)C(CSC=O)N=C(O)CCC(N)C(=O)O	2979.5	Semi standard non polar	33892256
S-formylglutathionate(1-),1TMS,isomer #4	C[Si](C)(C)OC(=O)C(N)CCC(O)=NC(CSC=O)C(O)=NCC(=O)O	2944.4	Semi standard non polar	33892256
S-formylglutathionate(1-),1TMS,isomer #5	C[Si](C)(C)NC(CCC(O)=NC(CSC=O)C(O)=NCC(=O)O)C(=O)O	3076.7	Semi standard non polar	33892256
S-formylglutathionate(1-),2TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCC(=NC(CSC=O)C(O)=NCC(=O)O)O[Si](C)(C)C	2856.1	Semi standard non polar	33892256
S-formylglutathionate(1-),2TMS,isomer #10	C[Si](C)(C)NC(CCC(O)=NC(CSC=O)C(O)=NCC(=O)O)C(=O)O[Si](C)(C)C	2993.0	Semi standard non polar	33892256
S-formylglutathionate(1-),2TMS,isomer #11	C[Si](C)(C)N(C(CCC(O)=NC(CSC=O)C(O)=NCC(=O)O)C(=O)O)[Si](C)(C)C	3182.2	Semi standard non polar	33892256
S-formylglutathionate(1-),2TMS,isomer #2	C[Si](C)(C)OC(CCC(N)C(=O)O)=NC(CSC=O)C(=NCC(=O)O)O[Si](C)(C)C	2872.0	Semi standard non polar	33892256
S-formylglutathionate(1-),2TMS,isomer #3	C[Si](C)(C)OC(=O)CN=C(O)C(CSC=O)N=C(CCC(N)C(=O)O)O[Si](C)(C)C	2860.6	Semi standard non polar	33892256
S-formylglutathionate(1-),2TMS,isomer #4	C[Si](C)(C)NC(CCC(=NC(CSC=O)C(O)=NCC(=O)O)O[Si](C)(C)C)C(=O)O	2964.5	Semi standard non polar	33892256
S-formylglutathionate(1-),2TMS,isomer #5	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)C(CSC=O)N=C(O)CCC(N)C(=O)O	2843.6	Semi standard non polar	33892256
S-formylglutathionate(1-),2TMS,isomer #6	C[Si](C)(C)OC(=O)C(N)CCC(O)=NC(CSC=O)C(=NCC(=O)O)O[Si](C)(C)C	2868.2	Semi standard non polar	33892256
S-formylglutathionate(1-),2TMS,isomer #7	C[Si](C)(C)NC(CCC(O)=NC(CSC=O)C(=NCC(=O)O)O[Si](C)(C)C)C(=O)O	2993.7	Semi standard non polar	33892256
S-formylglutathionate(1-),2TMS,isomer #8	C[Si](C)(C)OC(=O)CN=C(O)C(CSC=O)N=C(O)CCC(N)C(=O)O[Si](C)(C)C	2882.3	Semi standard non polar	33892256
S-formylglutathionate(1-),2TMS,isomer #9	C[Si](C)(C)NC(CCC(O)=NC(CSC=O)C(O)=NCC(=O)O[Si](C)(C)C)C(=O)O	3003.8	Semi standard non polar	33892256
S-formylglutathionate(1-),3TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCC(=NC(CSC=O)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	2823.8	Semi standard non polar	33892256
S-formylglutathionate(1-),3TMS,isomer #10	C[Si](C)(C)NC(CCC(O)=NC(CSC=O)C(=NCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2925.4	Semi standard non polar	33892256
S-formylglutathionate(1-),3TMS,isomer #11	C[Si](C)(C)OC(=NCC(=O)O)C(CSC=O)N=C(O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3104.5	Semi standard non polar	33892256
S-formylglutathionate(1-),3TMS,isomer #12	C[Si](C)(C)NC(CCC(O)=NC(CSC=O)C(O)=NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2915.0	Semi standard non polar	33892256
S-formylglutathionate(1-),3TMS,isomer #13	C[Si](C)(C)OC(=O)CN=C(O)C(CSC=O)N=C(O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3105.4	Semi standard non polar	33892256
S-formylglutathionate(1-),3TMS,isomer #14	C[Si](C)(C)OC(=O)C(CCC(O)=NC(CSC=O)C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3101.0	Semi standard non polar	33892256
S-formylglutathionate(1-),3TMS,isomer #2	C[Si](C)(C)OC(=O)CN=C(O)C(CSC=O)N=C(CCC(N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2826.9	Semi standard non polar	33892256
S-formylglutathionate(1-),3TMS,isomer #3	C[Si](C)(C)NC(CCC(=NC(CSC=O)C(O)=NCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2900.6	Semi standard non polar	33892256
S-formylglutathionate(1-),3TMS,isomer #4	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)C(CSC=O)N=C(CCC(N)C(=O)O)O[Si](C)(C)C	2789.3	Semi standard non polar	33892256
S-formylglutathionate(1-),3TMS,isomer #5	C[Si](C)(C)NC(CCC(=NC(CSC=O)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	2917.1	Semi standard non polar	33892256
S-formylglutathionate(1-),3TMS,isomer #6	C[Si](C)(C)NC(CCC(=NC(CSC=O)C(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	2912.9	Semi standard non polar	33892256
S-formylglutathionate(1-),3TMS,isomer #7	C[Si](C)(C)OC(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=NC(CSC=O)C(O)=NCC(=O)O	3063.6	Semi standard non polar	33892256
S-formylglutathionate(1-),3TMS,isomer #8	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)C(CSC=O)N=C(O)CCC(N)C(=O)O[Si](C)(C)C	2794.5	Semi standard non polar	33892256
S-formylglutathionate(1-),3TMS,isomer #9	C[Si](C)(C)NC(CCC(O)=NC(CSC=O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	2906.7	Semi standard non polar	33892256
S-formylglutathionate(1-),4TMS,isomer #1	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)C(CSC=O)N=C(CCC(N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2735.5	Semi standard non polar	33892256
S-formylglutathionate(1-),4TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCC(O)=NC(CSC=O)C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3032.7	Semi standard non polar	33892256
S-formylglutathionate(1-),4TMS,isomer #11	C[Si](C)(C)OC(=O)CN=C(O)C(CSC=O)N=C(O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3022.0	Semi standard non polar	33892256
S-formylglutathionate(1-),4TMS,isomer #2	C[Si](C)(C)NC(CCC(=NC(CSC=O)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2844.4	Semi standard non polar	33892256
S-formylglutathionate(1-),4TMS,isomer #3	C[Si](C)(C)NC(CCC(=NC(CSC=O)C(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2847.7	Semi standard non polar	33892256
S-formylglutathionate(1-),4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCC(=NC(CSC=O)C(O)=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3022.0	Semi standard non polar	33892256
S-formylglutathionate(1-),4TMS,isomer #5	C[Si](C)(C)NC(CCC(=NC(CSC=O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	2808.6	Semi standard non polar	33892256
S-formylglutathionate(1-),4TMS,isomer #6	C[Si](C)(C)OC(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=NC(CSC=O)C(=NCC(=O)O)O[Si](C)(C)C	3055.4	Semi standard non polar	33892256
S-formylglutathionate(1-),4TMS,isomer #7	C[Si](C)(C)OC(=O)CN=C(O)C(CSC=O)N=C(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3031.5	Semi standard non polar	33892256
S-formylglutathionate(1-),4TMS,isomer #8	C[Si](C)(C)NC(CCC(O)=NC(CSC=O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2818.3	Semi standard non polar	33892256
S-formylglutathionate(1-),4TMS,isomer #9	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)C(CSC=O)N=C(O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3021.1	Semi standard non polar	33892256
S-formylglutathionate(1-),5TMS,isomer #1	C[Si](C)(C)NC(CCC(=NC(CSC=O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2785.0	Semi standard non polar	33892256
S-formylglutathionate(1-),5TMS,isomer #1	C[Si](C)(C)NC(CCC(=NC(CSC=O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2699.1	Standard non polar	33892256
S-formylglutathionate(1-),5TMS,isomer #1	C[Si](C)(C)NC(CCC(=NC(CSC=O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3650.6	Standard polar	33892256
S-formylglutathionate(1-),5TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCC(=NC(CSC=O)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2982.7	Semi standard non polar	33892256
S-formylglutathionate(1-),5TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCC(=NC(CSC=O)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2739.1	Standard non polar	33892256
S-formylglutathionate(1-),5TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCC(=NC(CSC=O)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3899.6	Standard polar	33892256
S-formylglutathionate(1-),5TMS,isomer #3	C[Si](C)(C)OC(=O)CN=C(O)C(CSC=O)N=C(CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2973.6	Semi standard non polar	33892256
S-formylglutathionate(1-),5TMS,isomer #3	C[Si](C)(C)OC(=O)CN=C(O)C(CSC=O)N=C(CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2797.3	Standard non polar	33892256
S-formylglutathionate(1-),5TMS,isomer #3	C[Si](C)(C)OC(=O)CN=C(O)C(CSC=O)N=C(CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	4062.4	Standard polar	33892256
S-formylglutathionate(1-),5TMS,isomer #4	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)C(CSC=O)N=C(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2965.5	Semi standard non polar	33892256
S-formylglutathionate(1-),5TMS,isomer #4	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)C(CSC=O)N=C(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2789.6	Standard non polar	33892256
S-formylglutathionate(1-),5TMS,isomer #4	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)C(CSC=O)N=C(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3860.4	Standard polar	33892256
S-formylglutathionate(1-),5TMS,isomer #5	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)C(CSC=O)N=C(O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2947.9	Semi standard non polar	33892256
S-formylglutathionate(1-),5TMS,isomer #5	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)C(CSC=O)N=C(O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2822.5	Standard non polar	33892256
S-formylglutathionate(1-),5TMS,isomer #5	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)C(CSC=O)N=C(O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3937.3	Standard polar	33892256
S-formylglutathionate(1-),6TMS,isomer #1	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)C(CSC=O)N=C(CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2944.6	Semi standard non polar	33892256
S-formylglutathionate(1-),6TMS,isomer #1	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)C(CSC=O)N=C(CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2794.0	Standard non polar	33892256
S-formylglutathionate(1-),6TMS,isomer #1	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)C(CSC=O)N=C(CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3431.7	Standard polar	33892256
S-formylglutathionate(1-),1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCC(N)C(=O)O)=NC(CSC=O)C(O)=NCC(=O)O	3118.9	Semi standard non polar	33892256
S-formylglutathionate(1-),1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=NCC(=O)O)C(CSC=O)N=C(O)CCC(N)C(=O)O	3131.3	Semi standard non polar	33892256
S-formylglutathionate(1-),1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)C(CSC=O)N=C(O)CCC(N)C(=O)O	3214.5	Semi standard non polar	33892256
S-formylglutathionate(1-),1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(O)=NC(CSC=O)C(O)=NCC(=O)O	3164.7	Semi standard non polar	33892256
S-formylglutathionate(1-),1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CCC(O)=NC(CSC=O)C(O)=NCC(=O)O)C(=O)O	3250.1	Semi standard non polar	33892256
S-formylglutathionate(1-),2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=NC(CSC=O)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3256.7	Semi standard non polar	33892256
S-formylglutathionate(1-),2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CCC(O)=NC(CSC=O)C(O)=NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3363.3	Semi standard non polar	33892256
S-formylglutathionate(1-),2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(CCC(O)=NC(CSC=O)C(O)=NCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3485.9	Semi standard non polar	33892256
S-formylglutathionate(1-),2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CCC(N)C(=O)O)=NC(CSC=O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3275.2	Semi standard non polar	33892256
S-formylglutathionate(1-),2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)C(CSC=O)N=C(CCC(N)C(=O)O)O[Si](C)(C)C(C)(C)C	3287.6	Semi standard non polar	33892256
S-formylglutathionate(1-),2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCC(=NC(CSC=O)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O	3369.9	Semi standard non polar	33892256
S-formylglutathionate(1-),2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)C(CSC=O)N=C(O)CCC(N)C(=O)O	3272.1	Semi standard non polar	33892256
S-formylglutathionate(1-),2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(O)=NC(CSC=O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3258.8	Semi standard non polar	33892256
S-formylglutathionate(1-),2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CCC(O)=NC(CSC=O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O	3379.9	Semi standard non polar	33892256
S-formylglutathionate(1-),2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)C(CSC=O)N=C(O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C	3310.8	Semi standard non polar	33892256
S-formylglutathionate(1-),2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CCC(O)=NC(CSC=O)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3413.8	Semi standard non polar	33892256
S-formylglutathionate(1-),3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=NC(CSC=O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3423.3	Semi standard non polar	33892256
S-formylglutathionate(1-),3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CCC(O)=NC(CSC=O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3498.4	Semi standard non polar	33892256
S-formylglutathionate(1-),3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=NCC(=O)O)C(CSC=O)N=C(O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3664.2	Semi standard non polar	33892256
S-formylglutathionate(1-),3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(CCC(O)=NC(CSC=O)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3526.3	Semi standard non polar	33892256
S-formylglutathionate(1-),3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)C(CSC=O)N=C(O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3691.5	Semi standard non polar	33892256
S-formylglutathionate(1-),3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(O)=NC(CSC=O)C(O)=NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3676.6	Semi standard non polar	33892256
S-formylglutathionate(1-),3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)C(CSC=O)N=C(CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3446.7	Semi standard non polar	33892256
S-formylglutathionate(1-),3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCC(=NC(CSC=O)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3513.6	Semi standard non polar	33892256
S-formylglutathionate(1-),3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)C(CSC=O)N=C(CCC(N)C(=O)O)O[Si](C)(C)C(C)(C)C	3408.8	Semi standard non polar	33892256
S-formylglutathionate(1-),3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CCC(=NC(CSC=O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	3519.0	Semi standard non polar	33892256
S-formylglutathionate(1-),3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCC(=NC(CSC=O)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	3529.7	Semi standard non polar	33892256
S-formylglutathionate(1-),3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(CSC=O)C(O)=NCC(=O)O	3667.5	Semi standard non polar	33892256
S-formylglutathionate(1-),3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)C(CSC=O)N=C(O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C	3423.7	Semi standard non polar	33892256
S-formylglutathionate(1-),3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CCC(O)=NC(CSC=O)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	3514.4	Semi standard non polar	33892256
S-formylglutathionate(1-),4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)C(CSC=O)N=C(CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3551.4	Semi standard non polar	33892256
S-formylglutathionate(1-),4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(O)=NC(CSC=O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3852.3	Semi standard non polar	33892256
S-formylglutathionate(1-),4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)C(CSC=O)N=C(O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3867.9	Semi standard non polar	33892256
S-formylglutathionate(1-),4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCC(=NC(CSC=O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3620.0	Semi standard non polar	33892256
S-formylglutathionate(1-),4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCC(=NC(CSC=O)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3653.8	Semi standard non polar	33892256
S-formylglutathionate(1-),4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=NC(CSC=O)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3866.7	Semi standard non polar	33892256
S-formylglutathionate(1-),4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CCC(=NC(CSC=O)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	3607.8	Semi standard non polar	33892256
S-formylglutathionate(1-),4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(CSC=O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3862.1	Semi standard non polar	33892256
S-formylglutathionate(1-),4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)C(CSC=O)N=C(CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3866.7	Semi standard non polar	33892256
S-formylglutathionate(1-),4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CCC(O)=NC(CSC=O)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3608.4	Semi standard non polar	33892256
S-formylglutathionate(1-),4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)C(CSC=O)N=C(O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3850.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - S-formylglutathionate(1-) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-formylglutathionate(1-) 10V, Positive-QTOF	splash10-0avu-3195000000-bbd0238945ab6a1f6610	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-formylglutathionate(1-) 20V, Positive-QTOF	splash10-00di-9670000000-a313c8579faaccef5e39	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-formylglutathionate(1-) 40V, Positive-QTOF	splash10-00di-9620000000-2819b33bfebb3a8a107b	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-formylglutathionate(1-) 10V, Negative-QTOF	splash10-00lr-0059000000-07763735265d5d41966e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-formylglutathionate(1-) 20V, Negative-QTOF	splash10-0a70-1394000000-65d428710c8d0edd1773	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-formylglutathionate(1-) 40V, Negative-QTOF	splash10-03dl-9300000000-20dce8a15d8a668d678a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-formylglutathionate(1-) 10V, Positive-QTOF	splash10-052r-0169000000-655f9b6d8de76c730e52	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-formylglutathionate(1-) 20V, Positive-QTOF	splash10-001i-1951000000-caa44cdcd612488ca5ca	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-formylglutathionate(1-) 40V, Positive-QTOF	splash10-000i-9400000000-f40f38b8a18fdb75646e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-formylglutathionate(1-) 10V, Negative-QTOF	splash10-001i-2439000000-0633e1381c6d0aa2fc65	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-formylglutathionate(1-) 20V, Negative-QTOF	splash10-08gr-7691000000-6f4c2b4d5a6497cafd23	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-formylglutathionate(1-) 40V, Negative-QTOF	splash10-01r6-9700000000-4e8716b085ad6ee59a46	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

488

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for S-formylglutathionate(1-) (HMDB0062625)

MOL for HMDB0062625 (S-formylglutathionate(1-))

3D MOL for HMDB0062625 (S-formylglutathionate(1-))

3D SDF for HMDB0062625 (S-formylglutathionate(1-))

3D-SDF for HMDB0062625 (S-formylglutathionate(1-))

PDB for HMDB0062625 (S-formylglutathionate(1-))

3D PDB for HMDB0062625 (S-formylglutathionate(1-))

SMILES for HMDB0062625 (S-formylglutathionate(1-))

INCHI for HMDB0062625 (S-formylglutathionate(1-))

Structure for HMDB0062625 (S-formylglutathionate(1-))

3D Structure for HMDB0062625 (S-formylglutathionate(1-))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra