MiMeDB: Showing metabocard for S-Formylglutathione (MMDBc0029669)

Plant

Animal

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:36:49 UTC

Update Date

2024-04-30 19:40:24 UTC

Metabolite ID

MMDBc0029669

Metabolite Identification

Common Name

S-Formylglutathione

Description

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 (PubMed ID 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>
MMDBc0029669

> <DATABASE_NAME>
MIME

> <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

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

Molecular Formula

C₁₁H₁₇N₃O₇S

Average Mass

335.334

Monoisotopic Mass

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 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-5291000000-b6c23fa7c47e31aeddcb	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-023c-9313500000-1da9e85e107515d2bbe5	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05mx-1195000000-93ac994a9ac61ae6c14c	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fcc-4890000000-fbee4581354032da3ef0	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zos-3920000000-743fa6d73cbb62d84f60	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-1159000000-214301d7e8c99ddf96fd	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-060r-3393000000-78df0617238659fc6300	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-9300000000-0f76d8993b5fd4cd5b6b	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0329000000-7a800da0a94fe1013f19	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06ss-7791000000-2052b7e618d4e9ecbbe8	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01r7-9600000000-07208904e99ff0f33698	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0139000000-01e4c0c1d065ab8b458c	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-06uu-1961000000-379460e46f591193cd28	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001r-9500000000-6c89c9382a5e5647ed69	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	531.0
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	346.8
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (void)	2025-10-23	66.3
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	272.6
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	265.1
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	223.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (void)	2025-10-23	602.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	854.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	684.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	143.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	418.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (void)	2025-10-23	154.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	57.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	447.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	519.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	52.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	214.1
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	898.8
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	576.5

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	S-Formylglutathione_TMS_1	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC=O)NC(=O)CC[C@H](N)C(=O)O	standard non polar	2025-10-23	1424.41
Gas Chromatography	S-Formylglutathione_TMS_2	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N[C@@H](CSC=O)C(=O)NCC(=O)O	standard non polar	2025-10-23	1414.93
Gas Chromatography	S-Formylglutathione_TMS_3	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)NCC(=O)O)C(=O)O	standard non polar	2025-10-23	1626.89
Gas Chromatography	S-Formylglutathione_TMS_4	C[Si](C)(C)N(C(=O)CC[C@H](N)C(=O)O)[C@@H](CSC=O)C(=O)NCC(=O)O	standard non polar	2025-10-23	1753.51
Gas Chromatography	S-Formylglutathione_TMS_5	C[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSC=O)NC(=O)CC[C@H](N)C(=O)O	standard non polar	2025-10-23	1924.95
Gas Chromatography	S-Formylglutathione_TMS_6	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	standard non polar	2025-10-23	2212.61
Gas Chromatography	S-Formylglutathione_TMS_7	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	standard non polar	2025-10-23	2182.99
Gas Chromatography	S-Formylglutathione_TMS_8	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	standard non polar	2025-10-23	1341.28
Gas Chromatography	S-Formylglutathione_TMS_9	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	standard non polar	2025-10-23	1524.67
Gas Chromatography	S-Formylglutathione_TMS_10	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	standard non polar	2025-10-23	1589.34
Gas Chromatography	S-Formylglutathione_TMS_11	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	standard non polar	2025-10-23	1964.66
Gas Chromatography	S-Formylglutathione_TMS_12	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	standard non polar	2025-10-23	1917.53
Gas Chromatography	S-Formylglutathione_TMS_13	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	standard non polar	2025-10-23	2355.45
Gas Chromatography	S-Formylglutathione_TMS_14	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	standard non polar	2025-10-23	2112.4
Gas Chromatography	S-Formylglutathione_TMS_15	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	standard non polar	2025-10-23	2387.71
Gas Chromatography	S-Formylglutathione_TMS_16	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	standard non polar	2025-10-23	1424.95
Gas Chromatography	S-Formylglutathione_TMS_17	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	standard non polar	2025-10-23	2108.6
Gas Chromatography	S-Formylglutathione_TMS_18	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	standard non polar	2025-10-23	2688.59
Gas Chromatography	S-Formylglutathione_TMS_19	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	standard non polar	2025-10-23	1965.11
Gas Chromatography	S-Formylglutathione_TMS_20	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	standard non polar	2025-10-23	2114.27
Gas Chromatography	S-Formylglutathione_TMS_21	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	standard non polar	2025-10-23	1819.42
Gas Chromatography	S-Formylglutathione_TMS_22	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	standard non polar	2025-10-23	2050.25
Gas Chromatography	S-Formylglutathione_TMS_23	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	standard non polar	2025-10-23	2282.09
Gas Chromatography	S-Formylglutathione_TMS_24	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	standard non polar	2025-10-23	2330.11
Gas Chromatography	S-Formylglutathione_TMS_25	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	standard non polar	2025-10-23	1378.58
Gas Chromatography	S-Formylglutathione_TMS_26	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	standard non polar	2025-10-23	1965.06
Gas Chromatography	S-Formylglutathione_TMS_27	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	standard non polar	2025-10-23	2095.86
Gas Chromatography	S-Formylglutathione_TMS_28	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	standard non polar	2025-10-23	1378.6
Gas Chromatography	S-Formylglutathione_TMS_29	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	standard non polar	2025-10-23	1214.83
Gas Chromatography	S-Formylglutathione_TMS_30	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	standard non polar	2025-10-23	1551.03
Gas Chromatography	S-Formylglutathione_TMS_31	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	standard non polar	2025-10-23	2074.96
Gas Chromatography	S-Formylglutathione_TMS_32	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	standard non polar	2025-10-23	1944.7
Gas Chromatography	S-Formylglutathione_TMS_33	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	standard non polar	2025-10-23	1950.76
Gas Chromatography	S-Formylglutathione_TMS_34	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	standard non polar	2025-10-23	2227.78
Gas Chromatography	S-Formylglutathione_TMS_35	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	standard non polar	2025-10-23	1552.04
Gas Chromatography	S-Formylglutathione_TMS_36	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	standard non polar	2025-10-23	1163.6
Gas Chromatography	S-Formylglutathione_TMS_37	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	standard non polar	2025-10-23	2767.47
Gas Chromatography	S-Formylglutathione_TMS_38	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	standard non polar	2025-10-23	187.142
Gas Chromatography	S-Formylglutathione_TMS_39	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	standard non polar	2025-10-23	1689.45
Gas Chromatography	S-Formylglutathione_TMS_40	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	standard non polar	2025-10-23	733.593
Gas Chromatography	S-Formylglutathione_TMS_41	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	standard non polar	2025-10-23	2139.55
Gas Chromatography	S-Formylglutathione_TMS_42	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	standard non polar	2025-10-23	935.441
Gas Chromatography	S-Formylglutathione_TMS_43	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	standard non polar	2025-10-23	1858.49
Gas Chromatography	S-Formylglutathione_TMS_44	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	standard non polar	2025-10-23	1896.96
Gas Chromatography	S-Formylglutathione_TMS_45	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	standard non polar	2025-10-23	2406.97
Gas Chromatography	S-Formylglutathione_TMS_46	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	standard non polar	2025-10-23	1558.95
Gas Chromatography	S-Formylglutathione_TMS_47	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	standard non polar	2025-10-23	1839.64
Gas Chromatography	S-Formylglutathione_TMS_1	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSC=O)NC(=O)CC[C@H](N)C(=O)O	standard polar	2025-10-23	1884.01
Gas Chromatography	S-Formylglutathione_TMS_2	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N[C@@H](CSC=O)C(=O)NCC(=O)O	standard polar	2025-10-23	3162.78
Gas Chromatography	S-Formylglutathione_TMS_3	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)NCC(=O)O)C(=O)O	standard polar	2025-10-23	2219.26
Gas Chromatography	S-Formylglutathione_TMS_4	C[Si](C)(C)N(C(=O)CC[C@H](N)C(=O)O)[C@@H](CSC=O)C(=O)NCC(=O)O	standard polar	2025-10-23	2434.75
Gas Chromatography	S-Formylglutathione_TMS_5	C[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSC=O)NC(=O)CC[C@H](N)C(=O)O	standard polar	2025-10-23	1341.37
Gas Chromatography	S-Formylglutathione_TMS_6	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	standard polar	2025-10-23	2037.61
Gas Chromatography	S-Formylglutathione_TMS_7	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	standard polar	2025-10-23	2282.58
Gas Chromatography	S-Formylglutathione_TMS_8	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	standard polar	2025-10-23	3271.84
Gas Chromatography	S-Formylglutathione_TMS_9	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	standard polar	2025-10-23	2704.29
Gas Chromatography	S-Formylglutathione_TMS_10	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	standard polar	2025-10-23	2972.36
Gas Chromatography	S-Formylglutathione_TMS_11	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	standard polar	2025-10-23	2301.61
Gas Chromatography	S-Formylglutathione_TMS_12	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	standard polar	2025-10-23	1701.88
Gas Chromatography	S-Formylglutathione_TMS_13	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	standard polar	2025-10-23	2655.56
Gas Chromatography	S-Formylglutathione_TMS_14	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	standard polar	2025-10-23	1516.76
Gas Chromatography	S-Formylglutathione_TMS_15	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	standard polar	2025-10-23	1818.33
Gas Chromatography	S-Formylglutathione_TMS_16	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	standard polar	2025-10-23	1915.75
Gas Chromatography	S-Formylglutathione_TMS_17	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	standard polar	2025-10-23	1951.45
Gas Chromatography	S-Formylglutathione_TMS_18	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	standard polar	2025-10-23	3015.3
Gas Chromatography	S-Formylglutathione_TMS_19	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	standard polar	2025-10-23	2169.23
Gas Chromatography	S-Formylglutathione_TMS_20	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	standard polar	2025-10-23	1778.29
Gas Chromatography	S-Formylglutathione_TMS_21	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	standard polar	2025-10-23	1054.58
Gas Chromatography	S-Formylglutathione_TMS_22	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	standard polar	2025-10-23	1864.13
Gas Chromatography	S-Formylglutathione_TMS_23	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	standard polar	2025-10-23	2326.23
Gas Chromatography	S-Formylglutathione_TMS_24	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	standard polar	2025-10-23	2736.35
Gas Chromatography	S-Formylglutathione_TMS_25	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	standard polar	2025-10-23	2706.72
Gas Chromatography	S-Formylglutathione_TMS_26	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	standard polar	2025-10-23	2217.14
Gas Chromatography	S-Formylglutathione_TMS_27	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	standard polar	2025-10-23	1819.48
Gas Chromatography	S-Formylglutathione_TMS_28	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	standard polar	2025-10-23	1706.77
Gas Chromatography	S-Formylglutathione_TMS_29	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	standard polar	2025-10-23	2454.78
Gas Chromatography	S-Formylglutathione_TMS_30	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	standard polar	2025-10-23	4011.92
Gas Chromatography	S-Formylglutathione_TMS_31	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	standard polar	2025-10-23	1448.46
Gas Chromatography	S-Formylglutathione_TMS_32	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	standard polar	2025-10-23	1970.75
Gas Chromatography	S-Formylglutathione_TMS_33	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	standard polar	2025-10-23	940.732
Gas Chromatography	S-Formylglutathione_TMS_34	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	standard polar	2025-10-23	1700.83
Gas Chromatography	S-Formylglutathione_TMS_35	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	standard polar	2025-10-23	2512.93
Gas Chromatography	S-Formylglutathione_TMS_36	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	standard polar	2025-10-23	1783.77
Gas Chromatography	S-Formylglutathione_TMS_37	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	standard polar	2025-10-23	2760.36
Gas Chromatography	S-Formylglutathione_TMS_38	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	standard polar	2025-10-23	2440.18
Gas Chromatography	S-Formylglutathione_TMS_39	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	standard polar	2025-10-23	2062.76
Gas Chromatography	S-Formylglutathione_TMS_40	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	standard polar	2025-10-23	2247.86
Gas Chromatography	S-Formylglutathione_TMS_41	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	standard polar	2025-10-23	1152.82
Gas Chromatography	S-Formylglutathione_TMS_42	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	standard polar	2025-10-23	974.949
Gas Chromatography	S-Formylglutathione_TMS_43	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	standard polar	2025-10-23	2346.5
Gas Chromatography	S-Formylglutathione_TMS_44	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	standard polar	2025-10-23	2368.97
Gas Chromatography	S-Formylglutathione_TMS_45	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	standard polar	2025-10-23	1678.05
Gas Chromatography	S-Formylglutathione_TMS_46	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	standard polar	2025-10-23	1235.66
Gas Chromatography	S-Formylglutathione_TMS_47	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	standard polar	2025-10-23	2143.57

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192157	S-formylglutathione hydrolase	Enzyme	P10768	Homo sapiens
MMDBp0192400	Alcohol dehydrogenase class-3	Unknown	P11766	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Name	SMPDB/PathBank	Species
Formaldehyde assimilation ribulose monophosphate (RuMP) pathway		Escherichia coli Pseudomonas aeruginosa Escherichia coli SMS-3-5 Escherichia coli UTI89 Escherichia coli 55989 Escherichia coli SE11 Mycobacterium marinum M Pseudomonas aeruginosa PA7 Acinetobacter sp. ADP1 Actinobacillus succinogenes 130Z Escherichia coli CFT073 Ochrobactrum anthropi Bacillus subtilis Pseudomonas stutzeri Klebsiella pneumoniae Pseudomonas fluorescens Pf-5 Streptomyces griseus subsp. griseus NBRC 13350 Bacillus amyloliquefaciens Streptococcus pneumoniae Clostridium saccharoperbutylacetonicum N1-4(HMT) Salmonella enterica Clostridium acetobutylicum ATCC 824 Staphylococcus aureus Haemophilus influenzae Haemophilus influenzae Rd KW20 Clostridium sporogenes Rhodospirillum rubrum ATCC 11170 Streptococcus pneumoniae TIGR4 Aromatoleum aromaticum EbN1 Saccharopolyspora erythraea NRRL 2338 Streptomyces avermitilis MA-4680 Acidaminococcus fermentans DSM 20731 Acidaminococcus intestini RyC-MR95 Acinetobacter baumannii Anaerococcus prevotii DSM 20548 Anaerostipes caccae Anaerostipes hadrus Bacillus halodurans C-125 Alkalihalobacillus pseudofirmus OF4 Bacillus timonensis 10403023 Bacteroides caccae Bacteroides eggerthii Bacteroides stercoris Bacteroides stercoris ATCC 43183 Bacteroides thetaiotaomicron Bacteroides thetaiotaomicron VPI-5482 Bacteroides vulgatus Bifidobacterium Bifidum Bifidobacterium adolescentis Bifidobacterium adolescentis ATCC 15703 Bifidobacterium bifidum BGN4 Bifidobacterium bifidum PRL2010 Bifidobacterium longum Bifidobacterium longum DJO10A Bifidobacterium longum NCC2705 Bifidobacterium longum subsp. longum JDM301 Bifidobacterium mongoliense DSM 21395 Bifidobacterium thermophilum RBL67 Blautia obeum A2-162 Clostridium beijerinckii NCIMB 8052 Clostridium botulinum Clostridium perfringens ATCC 13124 Clostridium saccharolyticum Clostridium sticklandii Enterococcus faecalis Enterococcus hirae ATCC 9790 Eubacterium rectale ATCC 33656 Lactobacillus paracasei Methylobacterium nodulans Ochrobactrum anthropi ATCC 49188 Ochrobactrum intermedium LMG 3301 Parabacteroides goldsteinii dnLKV18 Ruminococcus torques L2-14 lactobacillus crispatus Comamonas testosteroni Burkholderia cepacia Pseudomonas fluorescens Pseudomonas mendocina Pseudomonas putida Pseudomonas syringae Bradyrhizobium japonicum Mesorhizobium loti Sinorhizobium meliloti Methylococcus capsulatus Neisseria flavescens Neisseria gonorrhoeae Neisseria mucosa Acidiphilium cryptum Chromobacterium violaceum Citrobacter koseri Proteus mirabilis Shigella boydii Shigella dysenteriae Shigella flexneri Shigella sonnei Aeromonas hydrophila Vibrio cholerae Vibrio vulnificus Bacteroides uniformis Syntrophomonas wolfei Desulfovibrio salexigens Staphylococcus epidermidis Streptococcus sanguinis Streptococcus mutans Streptococcus agalactiae Streptococcus pyogenes Streptococcus dysgalactiae Streptococcus equi Streptococcus uberis Enterococcus gallinarum Bacillus licheniformis Priestia megaterium Bacillus pumilus Bacillus thuringiensis Clostridium butyricum Weissella confusa Lactobacillus plantarum Lactobacillus sakei Lactobacillus salivarius Listeria monocytogenes Actinomyces viscosus Bifidobacterium angulatum Corynebacterium glutamicum Desulfobacterium autotrophicum Thermotoga neapolitana Roseobacter denitrificans Bifidobacterium pseudocatenulatum Staphylococcus lugdunensis Campylobacter upsaliensis Mycoplasma penetrans Neisseria subflava Staphylococcus saprophyticus Pelobacter propionicus Caldicellulosiruptor bescii Enterococcus avium Enterococcus casseliflavus Leptotrichia buccalis Streptococcus cristatus Enterococcus durans Blautia hydrogenotrophica Desulfotomaculum reducens Burkholderia vietnamiensis Holdemania filiformis Enterobacter cancerogenus Streptococcus constellatus Bifidobacterium gallicum Bacillus clausii Bacillus pseudofirmus Clostridium methylpentosum Achromobacter xylosoxidans Burkholderia multivorans Burkholderia cenocepacia Actinomyces urogenitalis Methylibium petroleiphilum Pelotomaculum thermopropionicum Syntrophobacter fumaroxidans Citrobacter youngae Burkholderia ambifaria Alicycliphilus denitrificans Methylocella silvestris Escherichia albertii Subdoligranulum variabile Lactobacillus antri Streptococcus pseudopneumoniae Geobacter lovleyi Streptococcus gallolyticus Bacteroides fluxus Bacteroides faecis Bifidobacterium animalis Bifidobacterium breve Bifidobacterium catenulatum Campylobacter coli Campylobacter jejuni Clostridium beijerinckii Enterococcus faecium Enterococcus hirae Klebsiella variicola Lactobacillus rhamnosus Parabacteroides goldsteinii Streptococcus parasanguinis Streptococcus suis Rothia dentocariosa Achromobacter xylosoxidans A8 Acinetobacter baumannii SDF Acinetobacter baumannii ACICU Acinetobacter baumannii AB0057 Acinetobacter baumannii AB307-0294 Actinobacillus pleuropneumoniae serovar 5b str. L20 Actinobacillus pleuropneumoniae serovar 3 str. JL03 Actinobacillus pleuropneumoniae serovar 7 str. AP76 Aeromonas hydrophila subsp. hydrophila ATCC 7966 Bacillus megaterium QM B1551 Bacillus licheniformis ATCC 14580 Bacillus clausii KSM-K16 Bacillus amyloliquefaciens FZB42 Bacillus pumilus SAFR-032 Bacillus cereus B4264 Priestia megaterium DSM 319 Bacillus subtilis subsp. spizizenii str. W23 Bacillus amyloliquefaciens DSM 7 Bifidobacterium animalis subsp. lactis AD011 Bradyrhizobium japonicum USDA 110 Campylobacter jejuni subsp. jejuni 81-176 Campylobacter jejuni subsp. doylei 269.97 Citrobacter koseri ATCC BAA-895 Clostridium botulinum A str. Hall Clostridium botulinum B1 str. Okra Clostridium botulinum A2 str. Kyoto Clostridium botulinum Ba4 str. 657 Clostridium sticklandii DSM 519 Cronobacter sakazakii ATCC BAA-894 Delftia acidovorans SPH-1 Dyadobacter fermentans DSM 18053 Enterobacter cloacae subsp. cloacae ATCC 13047 Escherichia coli APEC O1 Escherichia coli E24377A Escherichia coli O127:H6 str. E2348/69 Escherichia coli UMN026 Escherichia fergusonii ATCC 35469 Escherichia coli ED1a Escherichia coli IAI39 Haemophilus influenzae 86-028NP Haemophilus influenzae PittGG Klebsiella pneumoniae subsp. pneumoniae MGH 78578 Lactobacillus plantarum WCFS1 Lactobacillus salivarius UCC118 Lactobacillus sakei subsp. sakei 23K Lactococcus lactis subsp. lactis Il1403 Lactococcus lactis subsp. cremoris SK11 Lactococcus lactis subsp. cremoris MG1363 Laribacter hongkongensis HLHK9 Leptotrichia buccalis C-1013-b Mesorhizobium loti MAFF303099 Methylobacterium radiotolerans JCM 2831 Methylobacterium populi BJ001 Micrococcus luteus NCTC 2665 Neisseria gonorrhoeae FA 1090 Neisseria meningitidis MC58 Neisseria meningitidis Z2491 Neisseria meningitidis FAM18 Neisseria gonorrhoeae NCCP11945 Escherichia coli 042 Acinetobacter calcoaceticus PHEA-2 Edwardsiella tarda FL6-60 Bifidobacterium animalis subsp. lactis CNCM I-2494 Pediococcus pentosaceus ATCC 25745 Proteus mirabilis HI4320 Pseudomonas putida KT2440 Pseudomonas fluorescens Pf0-1 Pseudomonas stutzeri A1501 Pseudomonas fluorescens SBW25 Pseudomonas putida GB-1 Rhizobium leguminosarum bv. viciae 3841 Rothia dentocariosa ATCC 17931 Salmonella enterica subsp. enterica serovar Typhimurium str. LT2 Salmonella enterica subsp. enterica serovar Newport str. SL254 Salmonella enterica subsp. enterica serovar Heidelberg str. SL476 Salmonella enterica subsp. enterica serovar Agona str. SL483 Salmonella enterica subsp. enterica serovar Dublin str. CT02021853 Shigella sonnei Ss046 Shigella dysenteriae Sd197 Shigella flexneri 5 str. 8401 Spirosoma linguale DSM 74 Staphylococcus aureus subsp. aureus Mu50 Staphylococcus aureus subsp. aureus COL Staphylococcus aureus subsp. aureus MRSA252 Staphylococcus epidermidis RP62A Staphylococcus epidermidis ATCC 12228 Staphylococcus haemolyticus JCSC1435 Staphylococcus saprophyticus subsp. saprophyticus ATCC 15305 Staphylococcus aureus subsp. aureus NCTC 8325 Streptococcus agalactiae 2603V/R Streptococcus mutans UA159 Streptococcus agalactiae NEM316 Streptococcus pyogenes MGAS9429 Streptococcus pneumoniae D39 Streptococcus sanguinis SK36 Streptococcus gordonii str. Challis substr. CH1 Streptococcus pneumoniae Hungary19A-6 Streptococcus pyogenes NZ131 Streptococcus uberis 0140J Streptococcus pneumoniae JJA Streptococcus equi subsp. equi 4047 Sulfolobus solfataricus P2 Vibrio parahaemolyticus RIMD 2210633 Yersinia enterocolitica subsp. enterocolitica 8081 Yersinia pseudotuberculosis IP 31758 Bacteroides eggerthii 1_2_48FAA Bacteroides fluxus YIT 12057 Bacteroides ovatus ATCC 8483 Bacteroides uniformis ATCC 8492 Bacteroides sp. 1_1_14 Bacteroides sp. D2 Bacteroides sp. D20 Butyricimonas virosa Bacteroides dorei DSM 17855 Spirosoma linguale Beijerinckia indica Bradyrhizobium elkanii Methylobacterium mesophilicum Methylobacterium mesophilicum SR1.6/6 Rhizobium etli Xanthobacter autotrophicus Alcaligenes faecalis Burkholderia cepacia GG4 Laribacter hongkongensis Eikenella corrodens Eikenella corrodens ATCC 23834 Neisseria cinerea ATCC 14685 Neisseria macacae Neisseria macacae ATCC 33926 Neisseria meningitidis Neisseria mucosa ATCC 25996 Neisseria subflava NJ9703 Methyloversatilis universalis Methyloversatilis universalis FAM5 Bilophila wadsworthia 3_1_6 Campylobacter upsaliensis JV21 Aeromonas caviae Aeromonas media Aeromonas veronii Succinatimonas hippei Succinatimonas hippei YIT 12066 Allochromatium vinosum Cedecea davisae Cedecea davisae DSM 4568 Citrobacter amalonaticus Citrobacter amalonaticus Y19 Citrobacter freundii Citrobacter youngae ATCC 29220 Enterobacter hormaechei Escherichia albertii TW07627 Klebsiella aerogenes Salmonella Salmonella enterica subsp. enterica serovar Typhimurium Trabulsiella guamensis Trabulsiella guamensis ATCC 49490 Tatumella ptyseos Tatumella ptyseos ATCC 33301 Edwardsiella tarda Edwardsiella tarda ATCC 23685 Hafnia alvei Hafnia alvei ATCC 51873 Morganella morganii Morganella morganii subsp. morganii KT Providencia rustigianii DSM 4541 Providencia stuartii ATCC 25827 Serratia marcescens subsp. marcescens Db11 Yersinia enterocolitica Yersinia pestis Yersinia pseudotuberculosis Plesiomonas shigelloides 302-73 Actinobacillus pleuropneumoniae Haemophilus haemolyticus Haemophilus sputorum Acinetobacter pittii Acinetobacter haemolyticus Acinetobacter johnsonii Acinetobacter johnsonii SH046 Acinetobacter junii SH205 Francisella tularensis Grimontia hollisae CIP 101886 Vibrio fluvialis Vibrio fluvialis PG41 Vibrio parahaemolyticus Vibrio mimicus Brachyspira pilosicoli B2904 Bifidobacterium stercoris JCM 15918 Bifidobacterium angulatum DSM 20098 = JCM 7096 Bifidobacterium boum Bifidobacterium catenulatum DSM 16992 = JCM 1194 = LMG 11043 Bifidobacterium gallicum DSM 20093 = LMG 11596 Bifidobacterium longum subsp. infantis CCUG 52486 Bifidobacterium mongoliense Bifidobacterium pseudocatenulatum DSM 20438 = JCM 1200 = LMG 10505 Bifidobacterium thermacidophilum Bifidobacterium thermophilum Scardovia inopinata F0304 Gordonia terrae C-6 Brevibacterium casei Brevibacterium casei S18 Brevibacterium linens Microbacterium oleivorans Kocuria palustris PEL Rothia aeria F0474 Cellulosimicrobium cellulans Propionibacterium Streptomyces avermitilis Thermomonospora curvata Atopobium minutum 10063974 Olsenella profusa F0195 Collinsella intestinalis DSM 13280 Bacillus altitudinis Bacillus infantis NRRL B-14911 Bacillus firmus DS1 Listeria monocytogenes 10403S Paenibacillus lactis 154 Abiotrophia defectiva Abiotrophia defectiva ATCC 49176 Enterococcus caccae ATCC BAA-1240 Enterococcus casseliflavus ATCC 12755 Enterococcus dispar ATCC 51266 Enterococcus phoeniculicola ATCC BAA-412 Lactobacillus paracasei subsp. paracasei 8700:2 Lactobacillus rhamnosus LMS2-1 Lactobacillus salivarius DSM 20555 = ATCC 11741 Lactobacillus antri DSM 16041 Pediococcus acidilactici DSM 20284 Pediococcus pentosaceus Oenococcus oeni Weissella paramesenteroides Weissella paramesenteroides ATCC 33313 Lactococcus garvieae Streptococcus constellatus subsp. pharyngis SK1060 = CCUG 46377 Streptococcus equi subsp. zooepidemicus H70 Streptococcus equi subsp. zooepidemicus MGCS10565 Streptococcus vestibularis F0396 Clostridium butyricum E4 str. BoNT E BL5262 Clostridium celatum DSM 1785 Clostridium sartagoforme AAU1 Anaerofustis stercorihominis Anaerofustis stercorihominis DSM 17244 Anaerostipes caccae DSM 14662 Blautia hydrogenotrophica DSM 10507 Blautia wexlerae Dorea longicatena DSM 13814 Clostridium asparagiforme DSM 15981 [Clostridium] bolteae ATCC BAA-613 Clostridium citroniae WAL-17108 [Clostridium] hylemonae DSM 15053 [Clostridium] symbiosum WAL-14163 [Ruminococcus] lactaris ATCC 29176 Oribacterium sinus F0268 Pseudoflavonifractor capillosus ATCC 29799 Subdoligranulum variabile DSM 15176 [Clostridium] leptum DSM 753 [Bacteroides] pectinophilus ATCC 43243 [Clostridium] innocuum 2959 Holdemania filiformis DSM 12042 Kandleria vitulina DSM 20405 Acidaminococcus intestini Phascolarctobacterium succinatutens YIT 12067 Anaerococcus vaginalis ATCC 51170 Streptomyces coelicolor A3(2) Ralstonia eutropha H16 Vibrio cholerae M66-2 Vibrio cholerae O1 biovar El Tor str. N16961 Corynebacterium glutamicum ATCC 13032 Clostridioides difficile 630 Clostridioides difficile NAP08 Bifidobacterium longum subsp. infantis Bifidobacterium longum subsp. longum Streptococcus mitis B6 Streptococcus parasanguinis ATCC 15912 Streptococcus pasteurianus ATCC 43144 Streptococcus suis GZ1 Alkaliphilus metalliredigens QYMF Amycolatopsis mediterranei U32 Arthrobacter sp. FB24 Arthrobacter aurescens TC1 Arthrobacter chlorophenolicus A6 Bifidobacterium dentium Bd1 Caldicellulosiruptor bescii DSM 6725 Carboxydothermus hydrogenoformans Z-2901 Clavibacter michiganensis subsp. michiganensis NCPPB 382 Conexibacter woesei DSM 14684 Corynebacterium glutamicum R Deinococcus geothermalis DSM 11300 Desulfotomaculum reducens MI-1 Exiguobacterium sibiricum 255-15 Exiguobacterium sp. AT1b Frankia sp. EuI1c Gardnerella vaginalis ATCC 14019 Geobacillus thermodenitrificans NG80-2 Gordonia bronchialis DSM 43247 Intrasporangium calvum DSM 43043 Kineococcus radiotolerans SRS30216 Kribbella flavida DSM 17836 Listeria innocua Clip11262 Macrococcus caseolyticus JCSC5402 Mycobacterium ulcerans Agy99 Mycobacterium abscessus ATCC 19977 Nocardioides sp. JS614 Oceanobacillus iheyensis HTE831 Bacillus tusciae DSM 2912 Pelotomaculum thermopropionicum SI Pseudonocardia dioxanivorans CB1190 Renibacterium salmoninarum ATCC 33209 Rhodococcus jostii RHA1 Rhodococcus equi 103S Sanguibacter keddieii DSM 10542 Staphylococcus carnosus subsp. carnosus TM300 Streptococcus equi subsp. zooepidemicus Streptococcus suis BM407 Streptococcus gallolyticus UCN34 Streptomyces scabiei 87.22 Streptomyces violaceusniger Tu 4113 Streptosporangium roseum DSM 43021 Thermoanaerobacter sp. X514 Thermoanaerobacter pseudethanolicus ATCC 33223 Thermoanaerobacter italicus Ab9 Thermoanaerobacterium thermosaccharolyticum DSM 571 Thermobispora bispora DSM 43833 Thermomonospora curvata DSM 43183 Paraburkholderia graminis C4D1M Schaalia turicensis ACS-279-V-Col4 Rhodococcus hoagii ATCC 33707 Absiella dolichum DSM 3991 Holdemanella biformis DSM 3989 Klebsiella aerogenes KCTC 2190 Halanaerobium hydrogeniformans Acaryochloris marina MBIC11017 Acidiphilium cryptum JF-5 Acidiphilium multivorum AIU301 Acidovorax citrulli AAC00-1 Acidovorax sp. JS42 Aeromonas salmonicida subsp. salmonicida A449 Agrobacterium radiobacter K84 Rhodoferax ferrireducens T118 Alcanivorax borkumensis SK2 Alicycliphilus denitrificans K601 Vibrio fischeri MJ11 Aliivibrio salmonicida LFI1238 Alkalilimnicola ehrlichii MLHE-1 Aquifex aeolicus VF5 Arcobacter nitrofigilis DSM 7299 Azotobacter vinelandii DJ Mannheimia succiniciproducens MBEL55E Beijerinckia indica subsp. indica ATCC 9039 Bordetella petrii DSM 12804 Bradyrhizobium sp. ORS278 Bradyrhizobium sp. BTAi1 Burkholderia mallei ATCC 23344 Burkholderia pseudomallei 1710b Burkholderia sp. 383 Burkholderia xenovorans LB400 Burkholderia ambifaria AMMD Burkholderia mallei NCTC 10229 Burkholderia pseudomallei 1106a Burkholderia vietnamiensis G4 Burkholderia cenocepacia MC0-3 Burkholderia ambifaria MC40-6 Burkholderia phymatum STM815 Burkholderia phytofirmans PsJN Burkholderia cenocepacia J2315 Cellulophaga algicola DSM 14237 Cellvibrio gilvus ATCC 13127 Chitinophaga pinensis DSM 2588 Chromohalobacter salexigens DSM 3043 Citrobacter rodentium ICC168 Colwellia psychrerythraea 34H Cronobacter turicensis z3032 Cupriavidus metallidurans CH34 Cupriavidus taiwanensis LMG 19424 Cupriavidus necator N-1 Deinococcus deserti VCD115 Desulfitobacterium hafniense Y51 Desulfitobacterium hafniense DCB-2 Desulfobacterium autotrophicum HRM2 Desulfomicrobium baculatum DSM 4028 Desulfovibrio vulgaris str. Hildenborough Desulfovibrio vulgaris DP4 Desulfovibrio salexigens DSM 2638 Dickeya dadantii Ech703 Dickeya zeae Ech1591 Dickeya dadantii Ech586 Dickeya dadantii 3937 Dinoroseobacter shibae DFL 12 Edwardsiella ictaluri 93-146 Enterobacter sp. 638 Enterobacter cloacae SCF1 Erwinia tasmaniensis Et1/99 Erwinia amylovora CFBP1430 Erwinia billingiae Eb661 Francisella tularensis subsp. holarctica LVS Geobacter lovleyi SZ Gluconobacter oxydans 621H Hahella chejuensis KCTC 2396 Halorhabdus utahensis DSM 12940 Halorhodospira halophila SL1 Halothermothrix orenii H 168 Helicobacter mustelae 12198 Herminiimonas arsenicoxydans Hyphomonas neptunium ATCC 15444 Idiomarina loihiensis L2TR Janthinobacterium sp. Marseille Klebsiella pneumoniae 342 Kosmotoga olearia TBF 19.5.1 Leadbetterella byssophila DSM 17132 Leptothrix cholodnii SP-6 Marinobacter aquaeolei VT8 Marinomonas posidonica IVIA-Po-181 Meiothermus silvanus DSM 9946 Methylibium petroleiphilum PM1 Methylobacillus flagellatus KT Methylobacterium chloromethanicum CM4 Methylobacterium nodulans ORS 2060 Methylobacterium extorquens AM1 Methylobacterium extorquens DM4 Methylocella silvestris BL2 Methylotenera mobilis JLW8 Methylovorus glucosetrophus SIP3-4 Mycoplasma penetrans HF-2 Mycoplasma agalactiae PG2 Mycoplasma bovis PG45 Neisseria meningitidis alpha14 Neisseria lactamica 020-06 Novosphingobium aromaticivorans DSM 12444 Chromobacterium violaceum ATCC 12472 Syntrophomonas wolfei subsp. wolfei str. Goettingen Opitutus terrae PB90-1 Dictyoglomus thermophilum H-6-12 Mycoplasma fermentans M64 Rhodobacter capsulatus SB1003 Pantoea ananatis LMG 20103 Paracoccus denitrificans PD1222 Pectobacterium atrosepticum SCRI1043 Pectobacterium carotovorum subsp. carotovorum PC1 Pelobacter propionicus DSM 2379 Petrotoga mobilis SJ95 Phenylobacterium zucineum HLK1 Photobacterium profundum SS9 Photorhabdus luminescens subsp. laumondii TTO1 Photorhabdus asymbiotica subsp. asymbiotica ATCC 43949 Pirellula staleyi DSM 6068 Polaromonas sp. JS666 Polaromonas naphthalenivorans CJ2 Pseudomonas syringae pv. tomato str. DC3000 Pseudomonas syringae pv. phaseolicola 1448A Pseudomonas syringae pv. syringae B728a Pseudomonas entomophila L48 Pseudomonas fulva 12-X Psychrobacter arcticus 273-4 Psychrobacter cryohalolentis K5 Psychromonas ingrahamii 37 Rhizobium leguminosarum bv. trifolii WSM1325 Rhodopirellula baltica SH 1 Rhodopseudomonas palustris CGA009 Rhodopseudomonas palustris HaA2 Rhodopseudomonas palustris BisB5 Rhodospirillum centenum SW Roseobacter denitrificans OCh 114 Roseobacter litoralis Och 149 Salmonella enterica subsp. enterica serovar Paratyphi A str. Sebaldella termitidis ATCC 33386 Segniliparus rotundus DSM 44985 Shewanella sediminis HAW-EB3 Shewanella woodyi ATCC 51908 Shigella flexneri 2a str. 301 Shigella boydii Sb227 Shigella boydii CDC 3083-94 Sinorhizobium meliloti 1021 Sinorhizobium medicae WSM419 Sphingobium japonicum UT26S Streptobacillus moniliformis DSM 12112 Syntrophobacter fumaroxidans MPOB Teredinibacter turnerae T7901 Thermotoga petrophila RKU-1 Thermotoga sp. RQ2 Thermotoga neapolitana DSM 4359 Tolumonas auensis DSM 9187 Variovorax paradoxus EPS Verminephrobacter eiseniae EF01-2 Vibrio vulnificus CMCP6 Vibrio vulnificus YJ016 Vibrio splendidus LGP32 Xanthobacter autotrophicus Py2 Xenorhabdus bovienii SS-2004 Xenorhabdus nematophila ATCC 19061 Zunongwangia profunda SM-A87 Neisseria meningitidis serogroup C Atlantibacter hermannii NBRC 105704 Klebsiella michiganensis KCTC 1686 Chania multitudinisentens RB-25 Hungatella hathewayi DSM 13479

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Proteobacteria	114	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human sputum; Human unknown; Pig ; Human pleural fluid plaque	Unknown; Metabolic reconstruction
Bacteria/Eubacteria	Firmicutes	17	Human feces	Metabolic reconstruction
Archaea	Euryarchaeota	1		Metabolic reconstruction
Bacteria/Eubacteria	Actinobacteria	1	Human feces	Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	6	Human feces; Human saliva	Unknown
Bacteria	Proteobacteria	3	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human sputum; Human unknown; Pig ; Human pleural fluid plaque	Unknown; Metabolic reconstruction
Bacteria	nah	1

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0001550

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

CMMC Knowledgebase

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. doi: 10.1016/0014-5793(89)81797-1. [PubMed:2806555 ]

Showing metabocard for S-Formylglutathione (MMDBc0029669)

MOL for #<Metabolite:0x00007fc9501cf090>

3D MOL for #<Metabolite:0x00007fc9501cf090>

3D SDF for #<Metabolite:0x00007fc9501cf090>

3D-SDF for #<Metabolite:0x00007fc9501cf090>

PDB for #<Metabolite:0x00007fc9501cf090>

3D PDB for #<Metabolite:0x00007fc9501cf090>

SMILES for #<Metabolite:0x00007fc9501cf090>

INCHI for #<Metabolite:0x00007fc9501cf090>

Structure for #<Metabolite:0x00007fc9501cf090>

3D Structure for #<Metabolite:0x00007fc9501cf090>