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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 15:41:40 UTC

HMDB ID

HMDB0001550

Secondary Accession Numbers

HMDB01550

Metabolite Identification

Common Name

S-Formylglutathione

Description

S-Formylglutathione, also known as L-gamma-glutamyl-S-formyl-L-cysteinylglycine, belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of three to ten alpha-amino acids joined by peptide bonds. S-Formylglutathione is a very strong basic compound (based on its pKa). S-Formylglutathione exists in all living species, ranging from bacteria to humans. Outside of the human body, S-formylglutathione has been detected, but not quantified in, several different foods, such as sweet marjorams, muscadine grapes, amaranths, lemon verbena, and garden tomato. This could make S-formylglutathione a potential biomarker for the consumption of these foods. S-Formylglutathione is formed from the oxidation of S-hydroxymethylglutathione by the enzyme formaldehyde dehydrogenase (FDH; EC 1.2.1.1) in the presence of NAD (PMID: 2806555 ).

Structure

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

HMDB0001550
     RDKit          3D
S-Formylglutathione
 39 38  0  0  0  0  0  0  0  0999 V2000
   -5.1313    0.8512    0.0221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6042   -0.5343   -0.0675 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2286   -0.5350   -0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267    0.2302    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9152    0.1229   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660   -0.4802   -1.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3117    0.6453    0.0518 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4728    0.4019   -0.8257 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7985    1.8688   -1.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371    2.8002    0.1987 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494    4.5498   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2933    5.0436   -0.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6372   -0.1334   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    0.6029    0.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6422   -1.4597    0.2964 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8296   -2.0262    0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8364   -2.1631   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5106   -1.9272   -1.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1310   -2.5540    0.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7316   -1.2295    1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1780   -0.6532    2.2175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3376   -2.5344    1.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0943    1.1991   -0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1333    0.7795    0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2677   -1.0694   -0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899   -1.5934   -0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1954   -0.1067   -1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -0.1966    1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998    1.3067    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833    1.1473    0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1718   -0.1719   -1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9701    2.2395   -1.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    1.8301   -1.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3417    5.1551    0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150   -2.1035    0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409   -2.9861    1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616   -1.2452    1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9454   -1.9297   -0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1938   -3.1414    0.4804 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  2  0
  5  7  1  0
  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  2  0
 13 15  1  0
 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  6
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  7 30  1  0
  8 31  1  6
  9 32  1  0
  9 33  1  0
 11 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 19 38  1  0
 22 39  1  0
M  END


  Mrv1652309042000242D          

 22 21  0  0  0  0            999 V2000
 9999.299210000.0195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.5847 9999.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0136 9999.6070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.299210000.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.870310000.0195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5847 9998.7821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.728710000.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.584710001.2578    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1558 9999.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4448 9999.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.728710000.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.870310000.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.441310000.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.158810000.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.155810001.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7269 9999.6070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.441310000.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.8729 9999.6070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.586910000.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8729 9998.7821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10004.3030 9999.6070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.586910000.8450    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  0  0  0  0
 18 20  1  1  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001550

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@@H](CCC(=O)N[C@@H](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)/t6-,7-/m0/s1

> <INCHI_KEY>
FHXAGOICBFGEBF-BQBZGAKWSA-N

> <FORMULA>
C11H17N3O7S

> <MOLECULAR_WEIGHT>
335.334

> <EXACT_MASS>
335.078720603

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
31.171722069768776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-(formylsulfanyl)ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-2.87

> <JCHEM_LOGP>
-5.131038239356378

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.4918058242861325

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7567593811675852

> <JCHEM_PKA_STRONGEST_BASIC>
9.310913193703724

> <JCHEM_POLAR_SURFACE_AREA>
175.89

> <JCHEM_REFRACTIVITY>
74.09219999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-formylglutathione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001550
     RDKit          3D
S-Formylglutathione
 39 38  0  0  0  0  0  0  0  0999 V2000
   -5.1313    0.8512    0.0221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6042   -0.5343   -0.0675 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2286   -0.5350   -0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267    0.2302    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9152    0.1229   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660   -0.4802   -1.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3117    0.6453    0.0518 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4728    0.4019   -0.8257 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7985    1.8688   -1.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371    2.8002    0.1987 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494    4.5498   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2933    5.0436   -0.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6372   -0.1334   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    0.6029    0.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6422   -1.4597    0.2964 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8296   -2.0262    0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8364   -2.1631   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5106   -1.9272   -1.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1310   -2.5540    0.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7316   -1.2295    1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1780   -0.6532    2.2175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3376   -2.5344    1.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0943    1.1991   -0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1333    0.7795    0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2677   -1.0694   -0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899   -1.5934   -0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1954   -0.1067   -1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -0.1966    1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998    1.3067    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833    1.1473    0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1718   -0.1719   -1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9701    2.2395   -1.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    1.8301   -1.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3417    5.1551    0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150   -2.1035    0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409   -2.9861    1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616   -1.2452    1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9454   -1.9297   -0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1938   -3.1414    0.4804 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  2  0
  5  7  1  0
  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  2  0
 13 15  1  0
 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  6
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  7 30  1  0
  8 31  1  6
  9 32  1  0
  9 33  1  0
 11 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 19 38  1  0
 22 39  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0    8665.3598666.703   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8664.0258665.933   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0    8666.6928665.933   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0    8665.3598668.244   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0    8662.6918666.703   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0    8664.0258664.393   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8668.0278666.703   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0    8664.0258669.015   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0    8661.3578665.933   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8669.3648665.933   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0    8668.0278668.244   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    8662.6918668.244   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8660.0248666.703   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8670.6968666.703   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0    8661.3578669.015   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0    8658.6908665.933   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0    8660.0248668.244   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0    8672.0298665.933   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8673.3628666.703   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0    8672.0298664.393   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0    8674.6998665.933   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0    8673.3628668.244   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    9                                                       
CONECT    6    2                                                            
CONECT    7    3   10   11                                                  
CONECT    8    4   12                                                       
CONECT    9    5   13                                                       
CONECT   10    7   14                                                       
CONECT   11    7                                                            
CONECT   12    8   15                                                       
CONECT   13    9   16   17                                                  
CONECT   14   10   18                                                       
CONECT   15   12                                                            
CONECT   16   13                                                            
CONECT   17   13                                                            
CONECT   18   14   19   20                                                  
CONECT   19   18   21   22                                                  
CONECT   20   18                                                            
CONECT   21   19                                                            
CONECT   22   19                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

COMPND    HMDB0001550
HETATM    1  N1  UNL     1      -5.131   0.851   0.022  1.00  0.00           N  
HETATM    2  C1  UNL     1      -4.604  -0.534  -0.068  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.229  -0.535  -0.606  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.227   0.230   0.233  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.915   0.123  -0.455  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.866  -0.480  -1.585  1.00  0.00           O  
HETATM    7  N2  UNL     1       0.312   0.645   0.052  1.00  0.00           N  
HETATM    8  C5  UNL     1       1.473   0.402  -0.826  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.798   1.869  -1.306  1.00  0.00           C  
HETATM   10  S1  UNL     1       2.137   2.800   0.199  1.00  0.00           S  
HETATM   11  C7  UNL     1       2.249   4.550  -0.081  1.00  0.00           C  
HETATM   12  O2  UNL     1       3.293   5.044  -0.462  1.00  0.00           O  
HETATM   13  C8  UNL     1       2.637  -0.133  -0.150  1.00  0.00           C  
HETATM   14  O3  UNL     1       3.666   0.603   0.033  1.00  0.00           O  
HETATM   15  N3  UNL     1       2.642  -1.460   0.296  1.00  0.00           N  
HETATM   16  C9  UNL     1       3.830  -2.026   0.938  1.00  0.00           C  
HETATM   17  C10 UNL     1       4.836  -2.163  -0.154  1.00  0.00           C  
HETATM   18  O4  UNL     1       4.511  -1.927  -1.363  1.00  0.00           O  
HETATM   19  O5  UNL     1       6.131  -2.554   0.118  1.00  0.00           O  
HETATM   20  C11 UNL     1      -4.732  -1.229   1.219  1.00  0.00           C  
HETATM   21  O6  UNL     1      -5.178  -0.653   2.217  1.00  0.00           O  
HETATM   22  O7  UNL     1      -4.338  -2.534   1.297  1.00  0.00           O  
HETATM   23  H1  UNL     1      -5.094   1.199  -0.989  1.00  0.00           H  
HETATM   24  H2  UNL     1      -6.133   0.779   0.275  1.00  0.00           H  
HETATM   25  H3  UNL     1      -5.268  -1.069  -0.799  1.00  0.00           H  
HETATM   26  H4  UNL     1      -2.890  -1.593  -0.712  1.00  0.00           H  
HETATM   27  H5  UNL     1      -3.195  -0.107  -1.630  1.00  0.00           H  
HETATM   28  H6  UNL     1      -2.159  -0.197   1.285  1.00  0.00           H  
HETATM   29  H7  UNL     1      -2.500   1.307   0.297  1.00  0.00           H  
HETATM   30  H8  UNL     1       0.383   1.147   0.944  1.00  0.00           H  
HETATM   31  H9  UNL     1       1.172  -0.172  -1.691  1.00  0.00           H  
HETATM   32  H10 UNL     1       0.970   2.240  -1.898  1.00  0.00           H  
HETATM   33  H11 UNL     1       2.708   1.830  -1.929  1.00  0.00           H  
HETATM   34  H12 UNL     1       1.342   5.155   0.103  1.00  0.00           H  
HETATM   35  H13 UNL     1       1.815  -2.104   0.214  1.00  0.00           H  
HETATM   36  H14 UNL     1       3.641  -2.986   1.442  1.00  0.00           H  
HETATM   37  H15 UNL     1       4.162  -1.245   1.672  1.00  0.00           H  
HETATM   38  H16 UNL     1       6.945  -1.930  -0.006  1.00  0.00           H  
HETATM   39  H17 UNL     1      -4.194  -3.141   0.480  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    6    7
CONECT    7    8   30
CONECT    8    9   13   31
CONECT    9   10   32   33
CONECT   10   11
CONECT   11   12   12   34
CONECT   13   14   14   15
CONECT   15   16   35
CONECT   16   17   36   37
CONECT   17   18   18   19
CONECT   19   38
CONECT   20   21   21   22
CONECT   22   39
END

HMDB0001550
     RDKit          3D
S-Formylglutathione
 39 38  0  0  0  0  0  0  0  0999 V2000
   -5.1313    0.8512    0.0221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6042   -0.5343   -0.0675 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2286   -0.5350   -0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267    0.2302    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9152    0.1229   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660   -0.4802   -1.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3117    0.6453    0.0518 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4728    0.4019   -0.8257 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7985    1.8688   -1.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371    2.8002    0.1987 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494    4.5498   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2933    5.0436   -0.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6372   -0.1334   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    0.6029    0.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6422   -1.4597    0.2964 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8296   -2.0262    0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8364   -2.1631   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5106   -1.9272   -1.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1310   -2.5540    0.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7316   -1.2295    1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1780   -0.6532    2.2175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3376   -2.5344    1.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0943    1.1991   -0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1333    0.7795    0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2677   -1.0694   -0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899   -1.5934   -0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1954   -0.1067   -1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -0.1966    1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998    1.3067    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833    1.1473    0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1718   -0.1719   -1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9701    2.2395   -1.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    1.8301   -1.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3417    5.1551    0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150   -2.1035    0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409   -2.9861    1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616   -1.2452    1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9454   -1.9297   -0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1938   -3.1414    0.4804 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  2  0
  5  7  1  0
  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  2  0
 13 15  1  0
 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  6
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  7 30  1  0
  8 31  1  6
  9 32  1  0
  9 33  1  0
 11 34  1  0
 15 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 Stereo Labels

Synonyms

Value	Source
N-(S-(Formyl-N-L-gamma-glutamyl)-L-cysteinyl)glycine	ChEBI
N-(S-(Formyl-N-L-g-glutamyl)-L-cysteinyl)glycine	Generator
N-(S-(Formyl-N-L-γ-glutamyl)-L-cysteinyl)glycine	Generator
L-gamma-Glutamyl-S-formyl-L-cysteinylglycine	HMDB
L-γ-Glutamyl-S-formyl-L-cysteinylglycine	HMDB
S-Formylglutathione	HMDB

Chemical Formula

C₁₁H₁₇N₃O₇S

Average Molecular Weight

335.334

Monoisotopic Molecular Weight

335.078720603

IUPAC Name

(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-(formylsulfanyl)ethyl]carbamoyl}butanoic acid

Traditional Name

S-formylglutathione

CAS Registry Number

50409-81-9

SMILES

N[C@@H](CCC(=O)N[C@@H](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)/t6-,7-/m0/s1

InChI Key

FHXAGOICBFGEBF-BQBZGAKWSA-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
S-acylglutathione
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
L-alpha-amino acid
N-acyl-amine
Fatty acyl
Fatty amide
Dicarboxylic acid or derivatives
Fatty acid
Secondary carboxylic acid amide
Amino acid or derivatives
Thiocarboxylic acid ester
Amino acid
Carboxamide group
Carbothioic s-ester
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

S-acylglutathione (CHEBI:16225 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0001550)

Cytoplasm (HMDB: HMDB0001550)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0001550)

Source

Endogenous

Endogenous (HMDB: HMDB0001550)

Plant

Animal

Animal (HMDB: HMDB0001550)

Exogenous

Food

Food (HMDB: HMDB0001550)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Cabbage

Onion-family vegetable

Allium (FooDB: FOOD00005)
Garden onion (FooDB: FOOD00006)
Leek (FooDB: FOOD00007)
Garden onion (var.) (FooDB: FOOD00226)
Shallot (FooDB: FOOD00243)
Wild leek (FooDB: FOOD00396)
Red onion (FooDB: FOOD00962)
Green onion (FooDB: FOOD00963)
Onion-family vegetables (FooDB: FOOD00855)

Root vegetable

Shoot vegetable

Leaf vegetable

Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)
Rocket salad (FooDB: FOOD00244)
Green vegetables (FooDB: FOOD00872)

Fruit vegetable

Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Orange bell pepper (FooDB: FOOD00879)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Tuber

Stalk vegetable

Other vegetable

Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)

Mushroom

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Brassica

Brassicas (FooDB: FOOD00857)

Fruit

Tropical fruit

Citrus

Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Pummelo (FooDB: FOOD00055)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)
Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)
Citrus (FooDB: FOOD00859)

Pome

Berry

Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)

Other fruit

Fig (FooDB: FOOD00081)
Date (FooDB: FOOD00135)
Jujube (FooDB: FOOD00388)

Drupe

Prunus (Cherry, Plum) (FooDB: FOOD00143)
Apricot (FooDB: FOOD00144)
Sweet cherry (FooDB: FOOD00145)
Sour cherry (FooDB: FOOD00146)
European plum (FooDB: FOOD00147)
Peach (FooDB: FOOD00149)
Nectarine (FooDB: FOOD00229)
Peach (var.) (FooDB: FOOD00230)
Common chokecherry (FooDB: FOOD00562)

Fruits (FooDB: FOOD00871)

Nut

Cashew nut (FooDB: FOOD00011)
Peanut (FooDB: FOOD00016)
Brazil nut (FooDB: FOOD00024)
Pecan nut (FooDB: FOOD00044)
Chestnut (FooDB: FOOD00045)
Common hazelnut (FooDB: FOOD00062)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Almond (FooDB: FOOD00148)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hazelnut (FooDB: FOOD00376)
Hickory nut (FooDB: FOOD00377)
Japanese chestnut (FooDB: FOOD00385)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Macadamia nut (FooDB: FOOD00525)
Walnut (FooDB: FOOD00608)
Mixed nuts (FooDB: FOOD00771)
Nuts (FooDB: FOOD00869)

Cereal and cereal product

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)
Other bread (FooDB: FOOD00269)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

Lupine (FooDB: FOOD00104)
White lupine (FooDB: FOOD00403)

Bean

Green lentil (FooDB: FOOD00970)
Pulses (FooDB: FOOD00867)

Gourd

Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.62 g/L	ALOGPS
logP	-2.9	ALOGPS
logP	-5.1	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	1.76	ChemAxon
pKa (Strongest Basic)	9.31	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	175.89 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	74.09 m³·mol⁻¹	ChemAxon
Polarizability	31.17 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
DarkChem	[M+H]+	177.722	31661259
DarkChem	[M+H]+	177.722	31661259
DarkChem	[M-H]-	172.757	31661259
DarkChem	[M-H]-	172.757	31661259
AllCCS	[M+H]+	169.985	32859911
AllCCS	[M-H]-	170.048	32859911
DeepCCS	[M+H]+	171.717	30932474
DeepCCS	[M-H]-	169.359	30932474
DeepCCS	[M-2H]-	202.715	30932474
DeepCCS	[M+Na]+	177.942	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
S-Formylglutathione	N[C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)NCC(O)=O)C(O)=O	4082.6	Standard polar	33892256
S-Formylglutathione	N[C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)NCC(O)=O)C(O)=O	2434.9	Standard non polar	33892256
S-Formylglutathione	N[C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)NCC(O)=O)C(O)=O	3340.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
S-Formylglutathione,1TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC=O)NC(=O)CC[C@H](N)C(=O)O	2900.7	Semi standard non polar	33892256
S-Formylglutathione,1TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N[C@@H](CSC=O)C(=O)NCC(=O)O	2885.2	Semi standard non polar	33892256
S-Formylglutathione,1TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)NCC(=O)O)C(=O)O	2971.2	Semi standard non polar	33892256
S-Formylglutathione,1TMS,isomer #4	C[Si](C)(C)N(C(=O)CC[C@H](N)C(=O)O)[C@@H](CSC=O)C(=O)NCC(=O)O	2884.5	Semi standard non polar	33892256
S-Formylglutathione,1TMS,isomer #5	C[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSC=O)NC(=O)CC[C@H](N)C(=O)O	2925.5	Semi standard non polar	33892256
S-Formylglutathione,2TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC=O)NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C	2873.9	Semi standard non polar	33892256
S-Formylglutathione,2TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)N(CC(=O)O)[Si](C)(C)C)C(=O)O	2979.6	Semi standard non polar	33892256
S-Formylglutathione,2TMS,isomer #11	C[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSC=O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C	2822.5	Semi standard non polar	33892256
S-Formylglutathione,2TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)NCC(=O)O[Si](C)(C)C)C(=O)O	2961.4	Semi standard non polar	33892256
S-Formylglutathione,2TMS,isomer #3	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC=O)NC(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C	2877.2	Semi standard non polar	33892256
S-Formylglutathione,2TMS,isomer #4	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC=O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C	2838.0	Semi standard non polar	33892256
S-Formylglutathione,2TMS,isomer #5	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)NCC(=O)O)C(=O)O[Si](C)(C)C	2944.4	Semi standard non polar	33892256
S-Formylglutathione,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N([C@@H](CSC=O)C(=O)NCC(=O)O)[Si](C)(C)C	2832.8	Semi standard non polar	33892256
S-Formylglutathione,2TMS,isomer #7	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N[C@@H](CSC=O)C(=O)N(CC(=O)O)[Si](C)(C)C	2865.7	Semi standard non polar	33892256
S-Formylglutathione,2TMS,isomer #8	C[Si](C)(C)N([C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)NCC(=O)O)C(=O)O)[Si](C)(C)C	3054.5	Semi standard non polar	33892256
S-Formylglutathione,2TMS,isomer #9	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC=O)C(=O)NCC(=O)O)[Si](C)(C)C)C(=O)O	2936.2	Semi standard non polar	33892256
S-Formylglutathione,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2925.4	Semi standard non polar	33892256
S-Formylglutathione,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2881.0	Standard non polar	33892256
S-Formylglutathione,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	4563.3	Standard polar	33892256
S-Formylglutathione,3TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)N(CC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2929.0	Semi standard non polar	33892256
S-Formylglutathione,3TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)N(CC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2888.8	Standard non polar	33892256
S-Formylglutathione,3TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)N(CC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4432.9	Standard polar	33892256
S-Formylglutathione,3TMS,isomer #11	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N([C@@H](CSC=O)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	2820.3	Semi standard non polar	33892256
S-Formylglutathione,3TMS,isomer #11	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N([C@@H](CSC=O)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	2871.7	Standard non polar	33892256
S-Formylglutathione,3TMS,isomer #11	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N([C@@H](CSC=O)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	4846.8	Standard polar	33892256
S-Formylglutathione,3TMS,isomer #12	C[Si](C)(C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CSC=O)C(=O)NCC(=O)O	2999.5	Semi standard non polar	33892256
S-Formylglutathione,3TMS,isomer #12	C[Si](C)(C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CSC=O)C(=O)NCC(=O)O	2971.7	Standard non polar	33892256
S-Formylglutathione,3TMS,isomer #12	C[Si](C)(C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CSC=O)C(=O)NCC(=O)O	4618.6	Standard polar	33892256
S-Formylglutathione,3TMS,isomer #13	C[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSC=O)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3042.3	Semi standard non polar	33892256
S-Formylglutathione,3TMS,isomer #13	C[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSC=O)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2976.1	Standard non polar	33892256
S-Formylglutathione,3TMS,isomer #13	C[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSC=O)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	4539.0	Standard polar	33892256
S-Formylglutathione,3TMS,isomer #14	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC=O)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2881.8	Semi standard non polar	33892256
S-Formylglutathione,3TMS,isomer #14	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC=O)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2938.8	Standard non polar	33892256
S-Formylglutathione,3TMS,isomer #14	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC=O)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4502.7	Standard polar	33892256
S-Formylglutathione,3TMS,isomer #2	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC=O)NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2821.2	Semi standard non polar	33892256
S-Formylglutathione,3TMS,isomer #2	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC=O)NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2851.7	Standard non polar	33892256
S-Formylglutathione,3TMS,isomer #2	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC=O)NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4930.1	Standard polar	33892256
S-Formylglutathione,3TMS,isomer #3	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC=O)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2797.1	Semi standard non polar	33892256
S-Formylglutathione,3TMS,isomer #3	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC=O)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2866.0	Standard non polar	33892256
S-Formylglutathione,3TMS,isomer #3	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC=O)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4957.3	Standard polar	33892256
S-Formylglutathione,3TMS,isomer #4	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC=O)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3053.1	Semi standard non polar	33892256
S-Formylglutathione,3TMS,isomer #4	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC=O)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2956.5	Standard non polar	33892256
S-Formylglutathione,3TMS,isomer #4	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC=O)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	4639.4	Standard polar	33892256
S-Formylglutathione,3TMS,isomer #5	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC=O)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2905.0	Semi standard non polar	33892256
S-Formylglutathione,3TMS,isomer #5	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC=O)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2924.6	Standard non polar	33892256
S-Formylglutathione,3TMS,isomer #5	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC=O)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4559.6	Standard polar	33892256
S-Formylglutathione,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2933.1	Semi standard non polar	33892256
S-Formylglutathione,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2904.7	Standard non polar	33892256
S-Formylglutathione,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4562.0	Standard polar	33892256
S-Formylglutathione,3TMS,isomer #7	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC=O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	2808.8	Semi standard non polar	33892256
S-Formylglutathione,3TMS,isomer #7	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC=O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	2912.1	Standard non polar	33892256
S-Formylglutathione,3TMS,isomer #7	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC=O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	5090.1	Standard polar	33892256
S-Formylglutathione,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CSC=O)C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3031.0	Semi standard non polar	33892256
S-Formylglutathione,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CSC=O)C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2889.2	Standard non polar	33892256
S-Formylglutathione,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CSC=O)C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	4598.9	Standard polar	33892256
S-Formylglutathione,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC=O)C(=O)NCC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2893.8	Semi standard non polar	33892256
S-Formylglutathione,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC=O)C(=O)NCC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2888.3	Standard non polar	33892256
S-Formylglutathione,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC=O)C(=O)NCC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4486.1	Standard polar	33892256
S-Formylglutathione,4TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC=O)NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3037.8	Semi standard non polar	33892256
S-Formylglutathione,4TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC=O)NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2961.2	Standard non polar	33892256
S-Formylglutathione,4TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC=O)NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4135.6	Standard polar	33892256
S-Formylglutathione,4TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC=O)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2869.1	Semi standard non polar	33892256
S-Formylglutathione,4TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC=O)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2962.6	Standard non polar	33892256
S-Formylglutathione,4TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC=O)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3947.4	Standard polar	33892256
S-Formylglutathione,4TMS,isomer #11	C[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSC=O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3016.7	Semi standard non polar	33892256
S-Formylglutathione,4TMS,isomer #11	C[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSC=O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3057.1	Standard non polar	33892256
S-Formylglutathione,4TMS,isomer #11	C[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSC=O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4101.9	Standard polar	33892256
S-Formylglutathione,4TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC=O)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2842.0	Semi standard non polar	33892256
S-Formylglutathione,4TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC=O)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2936.4	Standard non polar	33892256
S-Formylglutathione,4TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC=O)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3947.8	Standard polar	33892256
S-Formylglutathione,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2878.5	Semi standard non polar	33892256
S-Formylglutathione,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2931.1	Standard non polar	33892256
S-Formylglutathione,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3993.3	Standard polar	33892256
S-Formylglutathione,4TMS,isomer #4	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC=O)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2781.4	Semi standard non polar	33892256
S-Formylglutathione,4TMS,isomer #4	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC=O)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2914.1	Standard non polar	33892256
S-Formylglutathione,4TMS,isomer #4	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC=O)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4561.5	Standard polar	33892256
S-Formylglutathione,4TMS,isomer #5	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC=O)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3041.7	Semi standard non polar	33892256
S-Formylglutathione,4TMS,isomer #5	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC=O)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3011.5	Standard non polar	33892256
S-Formylglutathione,4TMS,isomer #5	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC=O)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4122.8	Standard polar	33892256
S-Formylglutathione,4TMS,isomer #6	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC=O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3004.7	Semi standard non polar	33892256
S-Formylglutathione,4TMS,isomer #6	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC=O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3027.7	Standard non polar	33892256
S-Formylglutathione,4TMS,isomer #6	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC=O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4107.3	Standard polar	33892256
S-Formylglutathione,4TMS,isomer #7	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC=O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2872.7	Semi standard non polar	33892256
S-Formylglutathione,4TMS,isomer #7	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC=O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2972.6	Standard non polar	33892256
S-Formylglutathione,4TMS,isomer #7	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC=O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4051.7	Standard polar	33892256
S-Formylglutathione,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N([C@@H](CSC=O)C(=O)NCC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3019.5	Semi standard non polar	33892256
S-Formylglutathione,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N([C@@H](CSC=O)C(=O)NCC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2979.0	Standard non polar	33892256
S-Formylglutathione,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N([C@@H](CSC=O)C(=O)NCC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4092.5	Standard polar	33892256
S-Formylglutathione,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CSC=O)C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3054.5	Semi standard non polar	33892256
S-Formylglutathione,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CSC=O)C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2977.4	Standard non polar	33892256
S-Formylglutathione,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CSC=O)C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4061.6	Standard polar	33892256
S-Formylglutathione,5TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC=O)NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3000.9	Semi standard non polar	33892256
S-Formylglutathione,5TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC=O)NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3015.2	Standard non polar	33892256
S-Formylglutathione,5TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC=O)NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3661.5	Standard polar	33892256
S-Formylglutathione,5TMS,isomer #2	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC=O)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3005.5	Semi standard non polar	33892256
S-Formylglutathione,5TMS,isomer #2	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC=O)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3021.3	Standard non polar	33892256
S-Formylglutathione,5TMS,isomer #2	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC=O)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3623.4	Standard polar	33892256
S-Formylglutathione,5TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC=O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2829.9	Semi standard non polar	33892256
S-Formylglutathione,5TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC=O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2993.9	Standard non polar	33892256
S-Formylglutathione,5TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC=O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3511.9	Standard polar	33892256
S-Formylglutathione,5TMS,isomer #4	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC=O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3005.1	Semi standard non polar	33892256
S-Formylglutathione,5TMS,isomer #4	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC=O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3078.6	Standard non polar	33892256
S-Formylglutathione,5TMS,isomer #4	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC=O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3701.8	Standard polar	33892256
S-Formylglutathione,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N([C@@H](CSC=O)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3019.5	Semi standard non polar	33892256
S-Formylglutathione,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N([C@@H](CSC=O)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3052.6	Standard non polar	33892256
S-Formylglutathione,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N([C@@H](CSC=O)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3650.1	Standard polar	33892256
S-Formylglutathione,6TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC=O)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3006.5	Semi standard non polar	33892256
S-Formylglutathione,6TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC=O)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3086.8	Standard non polar	33892256
S-Formylglutathione,6TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC=O)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3335.1	Standard polar	33892256
S-Formylglutathione,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC=O)NC(=O)CC[C@H](N)C(=O)O	3156.4	Semi standard non polar	33892256
S-Formylglutathione,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N[C@@H](CSC=O)C(=O)NCC(=O)O	3130.5	Semi standard non polar	33892256
S-Formylglutathione,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)NCC(=O)O)C(=O)O	3220.9	Semi standard non polar	33892256
S-Formylglutathione,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)CC[C@H](N)C(=O)O)[C@@H](CSC=O)C(=O)NCC(=O)O	3140.7	Semi standard non polar	33892256
S-Formylglutathione,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSC=O)NC(=O)CC[C@H](N)C(=O)O	3167.7	Semi standard non polar	33892256
S-Formylglutathione,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC=O)NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C	3355.6	Semi standard non polar	33892256
S-Formylglutathione,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	3417.8	Semi standard non polar	33892256
S-Formylglutathione,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSC=O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	3318.6	Semi standard non polar	33892256
S-Formylglutathione,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3420.9	Semi standard non polar	33892256
S-Formylglutathione,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC=O)NC(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	3357.3	Semi standard non polar	33892256
S-Formylglutathione,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC=O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	3339.5	Semi standard non polar	33892256
S-Formylglutathione,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3382.0	Semi standard non polar	33892256
S-Formylglutathione,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N([C@@H](CSC=O)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C	3320.5	Semi standard non polar	33892256
S-Formylglutathione,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N[C@@H](CSC=O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3344.4	Semi standard non polar	33892256
S-Formylglutathione,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N([C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)NCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3529.8	Semi standard non polar	33892256
S-Formylglutathione,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC=O)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	3406.6	Semi standard non polar	33892256
S-Formylglutathione,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3620.3	Semi standard non polar	33892256
S-Formylglutathione,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3372.9	Standard non polar	33892256
S-Formylglutathione,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4322.3	Standard polar	33892256
S-Formylglutathione,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3603.8	Semi standard non polar	33892256
S-Formylglutathione,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3374.2	Standard non polar	33892256
S-Formylglutathione,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4278.5	Standard polar	33892256
S-Formylglutathione,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N([C@@H](CSC=O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3516.9	Semi standard non polar	33892256
S-Formylglutathione,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N([C@@H](CSC=O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3363.2	Standard non polar	33892256
S-Formylglutathione,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N([C@@H](CSC=O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4644.0	Standard polar	33892256
S-Formylglutathione,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CSC=O)C(=O)NCC(=O)O	3713.2	Semi standard non polar	33892256
S-Formylglutathione,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CSC=O)C(=O)NCC(=O)O	3432.9	Standard non polar	33892256
S-Formylglutathione,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CSC=O)C(=O)NCC(=O)O	4365.1	Standard polar	33892256
S-Formylglutathione,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSC=O)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3719.8	Semi standard non polar	33892256
S-Formylglutathione,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSC=O)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3437.4	Standard non polar	33892256
S-Formylglutathione,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSC=O)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4351.9	Standard polar	33892256
S-Formylglutathione,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC=O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3581.9	Semi standard non polar	33892256
S-Formylglutathione,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC=O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3409.3	Standard non polar	33892256
S-Formylglutathione,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC=O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4327.0	Standard polar	33892256
S-Formylglutathione,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC=O)NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3559.3	Semi standard non polar	33892256
S-Formylglutathione,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC=O)NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3366.7	Standard non polar	33892256
S-Formylglutathione,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC=O)NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4691.5	Standard polar	33892256
S-Formylglutathione,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC=O)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3544.6	Semi standard non polar	33892256
S-Formylglutathione,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC=O)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3361.2	Standard non polar	33892256
S-Formylglutathione,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC=O)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4686.1	Standard polar	33892256
S-Formylglutathione,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC=O)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3753.9	Semi standard non polar	33892256
S-Formylglutathione,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC=O)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3423.3	Standard non polar	33892256
S-Formylglutathione,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC=O)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4389.2	Standard polar	33892256
S-Formylglutathione,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC=O)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3611.7	Semi standard non polar	33892256
S-Formylglutathione,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC=O)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3402.2	Standard non polar	33892256
S-Formylglutathione,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC=O)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4323.6	Standard polar	33892256
S-Formylglutathione,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3620.5	Semi standard non polar	33892256
S-Formylglutathione,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3404.6	Standard non polar	33892256
S-Formylglutathione,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4348.8	Standard polar	33892256
S-Formylglutathione,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC=O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3539.4	Semi standard non polar	33892256
S-Formylglutathione,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC=O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3408.2	Standard non polar	33892256
S-Formylglutathione,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC=O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4796.2	Standard polar	33892256
S-Formylglutathione,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CSC=O)C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3737.4	Semi standard non polar	33892256
S-Formylglutathione,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CSC=O)C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3386.1	Standard non polar	33892256
S-Formylglutathione,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CSC=O)C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4375.5	Standard polar	33892256
S-Formylglutathione,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC=O)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3589.0	Semi standard non polar	33892256
S-Formylglutathione,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC=O)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3370.0	Standard non polar	33892256
S-Formylglutathione,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC=O)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4282.0	Standard polar	33892256
S-Formylglutathione,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC=O)NC(=O)CC[C@@H](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	3961.1	Semi standard non polar	33892256
S-Formylglutathione,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC=O)NC(=O)CC[C@@H](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	3559.6	Standard non polar	33892256
S-Formylglutathione,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC=O)NC(=O)CC[C@@H](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	4073.4	Standard polar	33892256
S-Formylglutathione,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC=O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3771.5	Semi standard non polar	33892256
S-Formylglutathione,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC=O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3541.2	Standard non polar	33892256
S-Formylglutathione,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC=O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4008.7	Standard polar	33892256
S-Formylglutathione,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSC=O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3925.0	Semi standard non polar	33892256
S-Formylglutathione,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSC=O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3616.3	Standard non polar	33892256
S-Formylglutathione,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSC=O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4096.2	Standard polar	33892256
S-Formylglutathione,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC=O)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3785.4	Semi standard non polar	33892256
S-Formylglutathione,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC=O)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3524.4	Standard non polar	33892256
S-Formylglutathione,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC=O)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3978.1	Standard polar	33892256
S-Formylglutathione,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3799.2	Semi standard non polar	33892256
S-Formylglutathione,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3538.4	Standard non polar	33892256
S-Formylglutathione,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4013.6	Standard polar	33892256
S-Formylglutathione,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC=O)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3748.8	Semi standard non polar	33892256
S-Formylglutathione,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC=O)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3530.5	Standard non polar	33892256
S-Formylglutathione,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC=O)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4433.2	Standard polar	33892256
S-Formylglutathione,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC=O)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3961.0	Semi standard non polar	33892256
S-Formylglutathione,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC=O)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3602.9	Standard non polar	33892256
S-Formylglutathione,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSC=O)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4084.0	Standard polar	33892256
S-Formylglutathione,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC=O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3961.0	Semi standard non polar	33892256
S-Formylglutathione,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC=O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3590.3	Standard non polar	33892256
S-Formylglutathione,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC=O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4059.3	Standard polar	33892256
S-Formylglutathione,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC=O)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3802.9	Semi standard non polar	33892256
S-Formylglutathione,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC=O)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3565.8	Standard non polar	33892256
S-Formylglutathione,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSC=O)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4067.8	Standard polar	33892256
S-Formylglutathione,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N([C@@H](CSC=O)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3950.5	Semi standard non polar	33892256
S-Formylglutathione,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N([C@@H](CSC=O)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3567.7	Standard non polar	33892256
S-Formylglutathione,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N([C@@H](CSC=O)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4057.3	Standard polar	33892256
S-Formylglutathione,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CSC=O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3950.4	Semi standard non polar	33892256
S-Formylglutathione,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CSC=O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3574.7	Standard non polar	33892256
S-Formylglutathione,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CSC=O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4058.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - S-Formylglutathione GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-5291000000-b6c23fa7c47e31aeddcb	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-Formylglutathione GC-MS (2 TMS) - 70eV, Positive	splash10-023c-9313500000-1da9e85e107515d2bbe5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-Formylglutathione 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-Formylglutathione 10V, Positive-QTOF	splash10-05mx-1195000000-93ac994a9ac61ae6c14c	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Formylglutathione 20V, Positive-QTOF	splash10-0fcc-4890000000-fbee4581354032da3ef0	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Formylglutathione 40V, Positive-QTOF	splash10-0zos-3920000000-743fa6d73cbb62d84f60	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Formylglutathione 10V, Negative-QTOF	splash10-001i-1159000000-214301d7e8c99ddf96fd	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Formylglutathione 20V, Negative-QTOF	splash10-060r-3393000000-78df0617238659fc6300	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Formylglutathione 40V, Negative-QTOF	splash10-03di-9300000000-0f76d8993b5fd4cd5b6b	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Formylglutathione 10V, Negative-QTOF	splash10-001i-0329000000-7a800da0a94fe1013f19	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Formylglutathione 20V, Negative-QTOF	splash10-06ss-7791000000-2052b7e618d4e9ecbbe8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Formylglutathione 40V, Negative-QTOF	splash10-01r7-9600000000-07208904e99ff0f33698	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Formylglutathione 10V, Positive-QTOF	splash10-000i-0139000000-01e4c0c1d065ab8b458c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Formylglutathione 20V, Positive-QTOF	splash10-06uu-1961000000-379460e46f591193cd28	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Formylglutathione 40V, Positive-QTOF	splash10-001r-9500000000-6c89c9382a5e5647ed69	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm (predicted from logP)

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

FDB022685

KNApSAcK ID

Not Available

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

Not Available

METLIN ID

3469

PubChem Compound

189122

PDB ID

Not Available

ChEBI ID

16225

Food Biomarker Ontology

Not Available

VMH ID

SFGLUTTH

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Koivusalo M, Baumann M, Uotila L: Evidence for the identity of glutathione-dependent formaldehyde dehydrogenase and class III alcohol dehydrogenase. FEBS Lett. 1989 Oct 23;257(1):105-9. [PubMed:2806555 ]

Enzymes

Enzyme Details

1. S-formylglutathione hydrolase

General function:: Involved in carboxylesterase activity
Specific function:: Serine hydrolase involved in the detoxification of formaldehyde.
Gene Name:: ESD
Uniprot ID:: P10768
Molecular weight:: 31462.545

Reactions

S-Formylglutathione + Water → Glutathione + Formic acid	details

Enzyme Details

2. Alcohol dehydrogenase class-3

General function:: Involved in zinc ion binding
Specific function:: Class-III ADH is remarkably ineffective in oxidizing ethanol, but it readily catalyzes the oxidation of long-chain primary alcohols and the oxidation of S-(hydroxymethyl) glutathione.
Gene Name:: ADH5
Uniprot ID:: P11766
Molecular weight:: 39723.945

Reactions

S-Hydroxymethylglutathione + NAD(P)(+) → S-Formylglutathione + NAD(P)H	details
S-Hydroxymethylglutathione + NAD → S-Formylglutathione + NADH + Hydrogen Ion	details

Showing metabocard for S-Formylglutathione (HMDB0001550)

MOL for HMDB0001550 (S-Formylglutathione)

3D MOL for HMDB0001550 (S-Formylglutathione)

3D SDF for HMDB0001550 (S-Formylglutathione)

3D-SDF for HMDB0001550 (S-Formylglutathione)

PDB for HMDB0001550 (S-Formylglutathione)

3D PDB for HMDB0001550 (S-Formylglutathione)

SMILES for HMDB0001550 (S-Formylglutathione)

INCHI for HMDB0001550 (S-Formylglutathione)

Structure for HMDB0001550 (S-Formylglutathione)

3D Structure for HMDB0001550 (S-Formylglutathione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions