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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-08-13 23:23:11 UTC

Update Date

2021-09-14 15:41:40 UTC

HMDB ID

HMDB0004662

Secondary Accession Numbers

HMDB04662

Metabolite Identification

Common Name

S-Hydroxymethylglutathione

Description

S-Hydroxymethylglutathione belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. S-Hydroxymethylglutathione exists in all living species, ranging from bacteria to plants to humans. S-Hydroxymethylglutathione has been detected, but not quantified in, several different foods, such as french plantains (Musa X paradisiaca), sunflowers (Helianthus annuus), coconuts (Cocos nucifera), tarragons (Artemisia dracunculus), and pitayas (Hylocereus undatus). This could make S-hydroxymethylglutathione a potential biomarker for the consumption of these foods. S-Hydroxymethylglutathione is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on S-Hydroxymethylglutathione.

Structure

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

HMDB0004662
     RDKit          3D
S-Hydroxymethylglutathione
 41 40  0  0  0  0  0  0  0  0999 V2000
    3.1237    0.5973    1.4968 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9915    0.3346    0.3436 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3975    0.7706   -0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2238    0.0635   -1.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663   -0.1881   -0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1179   -0.2003    0.5790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2094   -0.4663   -1.2654 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3580   -0.8702   -0.5674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0914   -1.9739    0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6865   -2.5100    1.1828 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5171   -3.4970   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8219   -2.7530   -1.2431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3128    0.1287   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5131    0.1189   -0.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748    1.1771    0.7563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9317    2.0888    1.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9003    2.7154    0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4811    2.5283   -0.5662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9579    4.1696    0.9136 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3713    0.8540    0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7251    1.5378    1.5260 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3322    0.5075   -0.4164 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702    1.6460    1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6165    0.3630    2.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195   -0.7961    0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2362    0.6875   -1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1668    1.8709   -0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088    0.4721   -2.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6534   -0.9829   -1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2607   -0.3332   -2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452   -1.4847   -1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132   -1.7027    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177   -2.8096   -0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4107   -4.0333    0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7846   -4.2978   -0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6352   -3.1935   -2.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657    1.3400    1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3525    2.8724    1.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5798    1.5528    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5378    4.1166    1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2384   -0.4214   -0.8619 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  1  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
 11 35  1  0
 12 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 19 40  1  0
 22 41  1  0
M  END


  Mrv1652309042000312D          

 22 21  0  0  1  0            999 V2000
   24.6614  -19.3585    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.9470  -20.5960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3745  -17.7085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9483  -17.7085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0891  -18.9461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2338  -18.9461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0903  -16.8836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9470  -18.9461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6614  -17.7085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.8049  -18.1210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8035  -16.8836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8035  -17.7085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.3759  -18.1210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.6614  -20.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3759  -18.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5180  -18.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5193  -17.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2324  -17.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0891  -18.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2338  -18.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0903  -17.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9470  -18.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7 21  2  0  0  0  0
  8 22  2  0  0  0  0
 13  9  1  6  0  0  0
  9 22  1  0  0  0  0
 10 17  1  0  0  0  0
 10 21  1  0  0  0  0
 12 11  1  1  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0004662

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1

> <INCHI_KEY>
PIUSLWSYOYFRFR-BQBZGAKWSA-N

> <FORMULA>
C11H19N3O7S

> <MOLECULAR_WEIGHT>
337.349

> <EXACT_MASS>
337.094370667

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
32.23239927663239

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.16

> <JCHEM_LOGP>
-5.546883718643985

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6667948135698616

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7902878525377846

> <JCHEM_PKA_STRONGEST_BASIC>
9.311248246554086

> <JCHEM_POLAR_SURFACE_AREA>
179.04999999999998

> <JCHEM_REFRACTIVITY>
75.20209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-hydroxymethylglutathione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0004662
     RDKit          3D
S-Hydroxymethylglutathione
 41 40  0  0  0  0  0  0  0  0999 V2000
    3.1237    0.5973    1.4968 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9915    0.3346    0.3436 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3975    0.7706   -0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2238    0.0635   -1.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663   -0.1881   -0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1179   -0.2003    0.5790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2094   -0.4663   -1.2654 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3580   -0.8702   -0.5674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0914   -1.9739    0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6865   -2.5100    1.1828 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5171   -3.4970   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8219   -2.7530   -1.2431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3128    0.1287   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5131    0.1189   -0.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748    1.1771    0.7563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9317    2.0888    1.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9003    2.7154    0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4811    2.5283   -0.5662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9579    4.1696    0.9136 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3713    0.8540    0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7251    1.5378    1.5260 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3322    0.5075   -0.4164 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702    1.6460    1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6165    0.3630    2.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195   -0.7961    0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2362    0.6875   -1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1668    1.8709   -0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088    0.4721   -2.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6534   -0.9829   -1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2607   -0.3332   -2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452   -1.4847   -1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132   -1.7027    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177   -2.8096   -0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4107   -4.0333    0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7846   -4.2978   -0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6352   -3.1935   -2.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657    1.3400    1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3525    2.8724    1.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5798    1.5528    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5378    4.1166    1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2384   -0.4214   -0.8619 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  1  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
 11 35  1  0
 12 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 19 40  1  0
 22 41  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  S   UNK     0      46.035 -36.136   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0      44.701 -38.446   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      38.032 -33.056   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      54.037 -33.056   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      39.366 -35.366   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      52.703 -35.366   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      48.702 -31.516   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      44.701 -35.366   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      46.035 -33.056   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      50.036 -33.826   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      40.700 -31.516   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      40.700 -33.056   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      47.368 -33.826   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      46.035 -37.676   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      47.368 -35.366   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      42.034 -33.826   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      51.369 -33.056   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      43.367 -33.056   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      39.366 -33.826   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      52.703 -33.826   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      48.702 -33.056   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      44.701 -33.826   0.000  0.00  0.00           C+0
CONECT    1   14   15                                                       
CONECT    2   14                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5   19                                                            
CONECT    6   20                                                            
CONECT    7   21                                                            
CONECT    8   22                                                            
CONECT    9   13   22                                                       
CONECT   10   17   21                                                       
CONECT   11   12                                                            
CONECT   12   11   16   19                                                  
CONECT   13    9   15   21                                                  
CONECT   14    1    2                                                       
CONECT   15    1   13                                                       
CONECT   16   12   18                                                       
CONECT   17   10   20                                                       
CONECT   18   16   22                                                       
CONECT   19    3    5   12                                                  
CONECT   20    4    6   17                                                  
CONECT   21    7   10   13                                                  
CONECT   22    8    9   18                                                  
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

COMPND    HMDB0004662
HETATM    1  N1  UNL     1       3.124   0.597   1.497  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.992   0.335   0.344  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.398   0.771  -0.929  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.224   0.063  -1.449  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.066  -0.188  -0.635  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.118  -0.200   0.579  1.00  0.00           O  
HETATM    7  N2  UNL     1      -0.209  -0.466  -1.265  1.00  0.00           N  
HETATM    8  C5  UNL     1      -1.358  -0.870  -0.567  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.091  -1.974   0.480  1.00  0.00           C  
HETATM   10  S1  UNL     1      -2.687  -2.510   1.183  1.00  0.00           S  
HETATM   11  C7  UNL     1      -3.517  -3.497  -0.129  1.00  0.00           C  
HETATM   12  O2  UNL     1      -3.822  -2.753  -1.243  1.00  0.00           O  
HETATM   13  C8  UNL     1      -2.313   0.129  -0.124  1.00  0.00           C  
HETATM   14  O3  UNL     1      -3.513   0.119  -0.505  1.00  0.00           O  
HETATM   15  N3  UNL     1      -1.975   1.177   0.756  1.00  0.00           N  
HETATM   16  C9  UNL     1      -2.932   2.089   1.291  1.00  0.00           C  
HETATM   17  C10 UNL     1      -3.900   2.715   0.308  1.00  0.00           C  
HETATM   18  O4  UNL     1      -4.481   2.528  -0.566  1.00  0.00           O  
HETATM   19  O5  UNL     1      -3.958   4.170   0.914  1.00  0.00           O  
HETATM   20  C11 UNL     1       5.371   0.854   0.571  1.00  0.00           C  
HETATM   21  O6  UNL     1       5.725   1.538   1.526  1.00  0.00           O  
HETATM   22  O7  UNL     1       6.332   0.508  -0.416  1.00  0.00           O  
HETATM   23  H1  UNL     1       2.970   1.646   1.473  1.00  0.00           H  
HETATM   24  H2  UNL     1       3.616   0.363   2.413  1.00  0.00           H  
HETATM   25  H3  UNL     1       4.120  -0.796   0.266  1.00  0.00           H  
HETATM   26  H4  UNL     1       4.236   0.688  -1.709  1.00  0.00           H  
HETATM   27  H5  UNL     1       3.167   1.871  -0.931  1.00  0.00           H  
HETATM   28  H6  UNL     1       1.909   0.472  -2.468  1.00  0.00           H  
HETATM   29  H7  UNL     1       2.653  -0.983  -1.805  1.00  0.00           H  
HETATM   30  H8  UNL     1      -0.261  -0.333  -2.293  1.00  0.00           H  
HETATM   31  H9  UNL     1      -1.945  -1.485  -1.374  1.00  0.00           H  
HETATM   32  H10 UNL     1      -0.413  -1.703   1.277  1.00  0.00           H  
HETATM   33  H11 UNL     1      -0.618  -2.810  -0.106  1.00  0.00           H  
HETATM   34  H12 UNL     1      -4.411  -4.033   0.274  1.00  0.00           H  
HETATM   35  H13 UNL     1      -2.785  -4.298  -0.367  1.00  0.00           H  
HETATM   36  H14 UNL     1      -3.635  -3.193  -2.088  1.00  0.00           H  
HETATM   37  H15 UNL     1      -0.966   1.340   1.037  1.00  0.00           H  
HETATM   38  H16 UNL     1      -2.353   2.872   1.852  1.00  0.00           H  
HETATM   39  H17 UNL     1      -3.580   1.553   2.030  1.00  0.00           H  
HETATM   40  H18 UNL     1      -4.538   4.117   1.761  1.00  0.00           H  
HETATM   41  H19 UNL     1       6.238  -0.421  -0.862  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   34   35
CONECT   12   36
CONECT   13   14   14   15
CONECT   15   16   37
CONECT   16   17   38   39
CONECT   17   18   18   19
CONECT   19   40
CONECT   20   21   21   22
CONECT   22   41
END

HMDB0004662
     RDKit          3D
S-Hydroxymethylglutathione
 41 40  0  0  0  0  0  0  0  0999 V2000
    3.1237    0.5973    1.4968 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9915    0.3346    0.3436 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3975    0.7706   -0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2238    0.0635   -1.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663   -0.1881   -0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1179   -0.2003    0.5790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2094   -0.4663   -1.2654 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3580   -0.8702   -0.5674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0914   -1.9739    0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6865   -2.5100    1.1828 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5171   -3.4970   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8219   -2.7530   -1.2431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3128    0.1287   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5131    0.1189   -0.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748    1.1771    0.7563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9317    2.0888    1.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9003    2.7154    0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4811    2.5283   -0.5662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9579    4.1696    0.9136 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3713    0.8540    0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7251    1.5378    1.5260 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3322    0.5075   -0.4164 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702    1.6460    1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6165    0.3630    2.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195   -0.7961    0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2362    0.6875   -1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1668    1.8709   -0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088    0.4721   -2.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6534   -0.9829   -1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2607   -0.3332   -2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452   -1.4847   -1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132   -1.7027    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177   -2.8096   -0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4107   -4.0333    0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7846   -4.2978   -0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6352   -3.1935   -2.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657    1.3400    1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3525    2.8724    1.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5798    1.5528    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5378    4.1166    1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2384   -0.4214   -0.8619 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  1  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
 11 35  1  0
 12 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 19 40  1  0
 22 41  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-amino-4-[1-CARBOXYMETHYL-carbamoyl)-2-hydroxymethylsulfanyl-ethylcarbamoyl]-butyrIC ACID	ChEBI, HMDB
S-Hydroxymethylglutathione	ChEBI
2-amino-4-[1-CARBOXYMETHYL-carbamoyl)-2-hydroxymethylsulfanyl-ethylcarbamoyl]-butyrate	Generator, HMDB
2-amino-4-[1-CARBOXYMETHYL-carbamoyl)-2-hydroxymethylsulphanyl-ethylcarbamoyl]-butyrate	Generator, HMDB
2-amino-4-[1-CARBOXYMETHYL-carbamoyl)-2-hydroxymethylsulphanyl-ethylcarbamoyl]-butyric acid	Generator, HMDB
S-Hydroxymethyl-glutathione	HMDB
SerGSH	MeSH, HMDB
Formaldehyde-glutathione thiohemiacetal	HMDB
Glutathione-formaldehyde thiohemiacetal	HMDB
L-gamma-Glutamyl-S-(hydroxymethyl)-L-cysteinylglycine	HMDB
L-γ-Glutamyl-S-(hydroxymethyl)-L-cysteinylglycine	HMDB
S-(Hydroxymethyl)glutathione	HMDB

Chemical Formula

C₁₁H₁₉N₃O₇S

Average Molecular Weight

337.349

Monoisotopic Molecular Weight

337.094370667

IUPAC Name

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

Traditional Name

S-hydroxymethylglutathione

CAS Registry Number

32260-87-0

SMILES

N[C@@H](CCC(=O)N[C@@H](CSCO)C(=O)NCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

glutathione derivative (CHEBI:48926 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0004662)

Source

Endogenous

Endogenous (HMDB: HMDB0004662)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
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)

Equine

Horse (FooDB: FOOD00378)

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)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Vegetable

Cabbage

Onion-family vegetable

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)

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)

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)

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)

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)

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)

Cereal and cereal product

Cereal

Cereal product

Pasta (FooDB: FOOD00273)
Bulgur (FooDB: FOOD00741)
Semolina (FooDB: FOOD00745)
Flour (FooDB: FOOD00799)

Dough

Sourdough (FooDB: FOOD00275)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

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

Bean

Green lentil (FooDB: FOOD00970)

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

Soy sauce (FooDB: FOOD00694)
Miso (FooDB: FOOD00695)
Tofu (FooDB: FOOD00696)
Soy milk (FooDB: FOOD00736)
Soy cream (FooDB: FOOD00784)

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)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0004662)

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	5.27 g/L	ALOGPS
logP	-3.2	ALOGPS
logP	-5.5	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	1.79	ChemAxon
pKa (Strongest Basic)	9.31	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	179.05 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	75.2 m³·mol⁻¹	ChemAxon
Polarizability	32.23 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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]+	177.156	31661259
DarkChem	[M-H]-	175.372	31661259
DeepCCS	[M+H]+	174.247	30932474
DeepCCS	[M-H]-	171.889	30932474
DeepCCS	[M-2H]-	205.304	30932474
DeepCCS	[M+Na]+	180.531	30932474
AllCCS	[M+H]+	170.7	32859911
AllCCS	[M+H-H2O]+	168.2	32859911
AllCCS	[M+NH4]+	173.0	32859911
AllCCS	[M+Na]+	173.7	32859911
AllCCS	[M-H]-	171.1	32859911
AllCCS	[M+Na-2H]-	171.4	32859911
AllCCS	[M+HCOO]-	171.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
S-Hydroxymethylglutathione	N[C@@H](CCC(=O)N[C@@H](CSCO)C(=O)NCC(O)=O)C(O)=O	4190.4	Standard polar	33892256
S-Hydroxymethylglutathione	N[C@@H](CCC(=O)N[C@@H](CSCO)C(=O)NCC(O)=O)C(O)=O	2678.6	Standard non polar	33892256
S-Hydroxymethylglutathione	N[C@@H](CCC(=O)N[C@@H](CSCO)C(=O)NCC(O)=O)C(O)=O	3416.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
S-Hydroxymethylglutathione,1TMS,isomer #1	C[Si](C)(C)OCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O	3066.9	Semi standard non polar	33892256
S-Hydroxymethylglutathione,1TMS,isomer #2	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSCO)NC(=O)CC[C@H](N)C(=O)O	3012.5	Semi standard non polar	33892256
S-Hydroxymethylglutathione,1TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCO)C(=O)NCC(=O)O	2974.6	Semi standard non polar	33892256
S-Hydroxymethylglutathione,1TMS,isomer #4	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSCO)C(=O)NCC(=O)O)C(=O)O	3079.9	Semi standard non polar	33892256
S-Hydroxymethylglutathione,1TMS,isomer #5	C[Si](C)(C)N(C(=O)CC[C@H](N)C(=O)O)[C@@H](CSCO)C(=O)NCC(=O)O	3007.8	Semi standard non polar	33892256
S-Hydroxymethylglutathione,1TMS,isomer #6	C[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSCO)NC(=O)CC[C@H](N)C(=O)O	3026.2	Semi standard non polar	33892256
S-Hydroxymethylglutathione,2TMS,isomer #1	C[Si](C)(C)OCSC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O	2994.6	Semi standard non polar	33892256
S-Hydroxymethylglutathione,2TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSCO)C(=O)NCC(=O)O)C(=O)O[Si](C)(C)C	3046.0	Semi standard non polar	33892256
S-Hydroxymethylglutathione,2TMS,isomer #11	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N([C@@H](CSCO)C(=O)NCC(=O)O)[Si](C)(C)C	2945.8	Semi standard non polar	33892256
S-Hydroxymethylglutathione,2TMS,isomer #12	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCO)C(=O)N(CC(=O)O)[Si](C)(C)C	2976.0	Semi standard non polar	33892256
S-Hydroxymethylglutathione,2TMS,isomer #13	C[Si](C)(C)N([C@@H](CCC(=O)N[C@@H](CSCO)C(=O)NCC(=O)O)C(=O)O)[Si](C)(C)C	3163.2	Semi standard non polar	33892256
S-Hydroxymethylglutathione,2TMS,isomer #14	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO)C(=O)NCC(=O)O)[Si](C)(C)C)C(=O)O	3036.3	Semi standard non polar	33892256
S-Hydroxymethylglutathione,2TMS,isomer #15	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSCO)C(=O)N(CC(=O)O)[Si](C)(C)C)C(=O)O	3064.7	Semi standard non polar	33892256
S-Hydroxymethylglutathione,2TMS,isomer #16	C[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSCO)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C	2930.6	Semi standard non polar	33892256
S-Hydroxymethylglutathione,2TMS,isomer #2	C[Si](C)(C)OCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C	3013.7	Semi standard non polar	33892256
S-Hydroxymethylglutathione,2TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSCO[Si](C)(C)C)C(=O)NCC(=O)O)C(=O)O	3096.6	Semi standard non polar	33892256
S-Hydroxymethylglutathione,2TMS,isomer #4	C[Si](C)(C)OCSC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C	2980.6	Semi standard non polar	33892256
S-Hydroxymethylglutathione,2TMS,isomer #5	C[Si](C)(C)OCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C	3029.8	Semi standard non polar	33892256
S-Hydroxymethylglutathione,2TMS,isomer #6	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSCO)NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C	2962.1	Semi standard non polar	33892256
S-Hydroxymethylglutathione,2TMS,isomer #7	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSCO)C(=O)NCC(=O)O[Si](C)(C)C)C(=O)O	3068.9	Semi standard non polar	33892256
S-Hydroxymethylglutathione,2TMS,isomer #8	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSCO)NC(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C	2992.0	Semi standard non polar	33892256
S-Hydroxymethylglutathione,2TMS,isomer #9	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSCO)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C	2945.9	Semi standard non polar	33892256
S-Hydroxymethylglutathione,3TMS,isomer #1	C[Si](C)(C)OCSC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	2959.7	Semi standard non polar	33892256
S-Hydroxymethylglutathione,3TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSCO[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)C(=O)O	3063.6	Semi standard non polar	33892256
S-Hydroxymethylglutathione,3TMS,isomer #11	C[Si](C)(C)OCSC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C	2956.2	Semi standard non polar	33892256
S-Hydroxymethylglutathione,3TMS,isomer #12	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSCO)C(=O)NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3015.7	Semi standard non polar	33892256
S-Hydroxymethylglutathione,3TMS,isomer #13	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSCO)NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2936.9	Semi standard non polar	33892256
S-Hydroxymethylglutathione,3TMS,isomer #14	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSCO)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2920.0	Semi standard non polar	33892256
S-Hydroxymethylglutathione,3TMS,isomer #15	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSCO)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3149.3	Semi standard non polar	33892256
S-Hydroxymethylglutathione,3TMS,isomer #16	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2998.8	Semi standard non polar	33892256
S-Hydroxymethylglutathione,3TMS,isomer #17	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSCO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3026.2	Semi standard non polar	33892256
S-Hydroxymethylglutathione,3TMS,isomer #18	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSCO)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	2935.7	Semi standard non polar	33892256
S-Hydroxymethylglutathione,3TMS,isomer #19	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CSCO)C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3135.3	Semi standard non polar	33892256
S-Hydroxymethylglutathione,3TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSCO[Si](C)(C)C)C(=O)NCC(=O)O)C(=O)O[Si](C)(C)C	3038.6	Semi standard non polar	33892256
S-Hydroxymethylglutathione,3TMS,isomer #20	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO)C(=O)NCC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2988.3	Semi standard non polar	33892256
S-Hydroxymethylglutathione,3TMS,isomer #21	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSCO)C(=O)N(CC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3021.0	Semi standard non polar	33892256
S-Hydroxymethylglutathione,3TMS,isomer #22	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N([C@@H](CSCO)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	2935.6	Semi standard non polar	33892256
S-Hydroxymethylglutathione,3TMS,isomer #23	C[Si](C)(C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CSCO)C(=O)NCC(=O)O	3100.9	Semi standard non polar	33892256
S-Hydroxymethylglutathione,3TMS,isomer #24	C[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSCO)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3129.5	Semi standard non polar	33892256
S-Hydroxymethylglutathione,3TMS,isomer #25	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2970.8	Semi standard non polar	33892256
S-Hydroxymethylglutathione,3TMS,isomer #3	C[Si](C)(C)OCSC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2927.9	Semi standard non polar	33892256
S-Hydroxymethylglutathione,3TMS,isomer #4	C[Si](C)(C)OCSC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	2961.4	Semi standard non polar	33892256
S-Hydroxymethylglutathione,3TMS,isomer #5	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSCO[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)C(=O)O	3064.4	Semi standard non polar	33892256
S-Hydroxymethylglutathione,3TMS,isomer #6	C[Si](C)(C)OCSC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C	2925.0	Semi standard non polar	33892256
S-Hydroxymethylglutathione,3TMS,isomer #7	C[Si](C)(C)OCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2952.1	Semi standard non polar	33892256
S-Hydroxymethylglutathione,3TMS,isomer #8	C[Si](C)(C)OCSC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O	3177.6	Semi standard non polar	33892256
S-Hydroxymethylglutathione,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO[Si](C)(C)C)C(=O)NCC(=O)O)[Si](C)(C)C)C(=O)O	3026.9	Semi standard non polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSCO[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3021.8	Semi standard non polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSCO[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2951.4	Standard non polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSCO[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	4158.8	Standard polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSCO[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3005.3	Semi standard non polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSCO[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2981.2	Standard non polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSCO[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4181.1	Standard polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #11	C[Si](C)(C)OCSC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C	2920.5	Semi standard non polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #11	C[Si](C)(C)OCSC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C	2966.5	Standard non polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #11	C[Si](C)(C)OCSC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C	4768.3	Standard polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #12	C[Si](C)(C)OCSC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3110.0	Semi standard non polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #12	C[Si](C)(C)OCSC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3056.8	Standard non polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #12	C[Si](C)(C)OCSC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4254.0	Standard polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #13	C[Si](C)(C)OCSC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	3158.4	Semi standard non polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #13	C[Si](C)(C)OCSC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	3050.6	Standard non polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #13	C[Si](C)(C)OCSC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	4188.5	Standard polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #14	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3001.0	Semi standard non polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #14	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3012.7	Standard non polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #14	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4154.6	Standard polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #15	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSCO)NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3120.8	Semi standard non polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #15	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSCO)NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3010.3	Standard non polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #15	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSCO)NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4193.5	Standard polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #16	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2940.0	Semi standard non polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #16	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3010.2	Standard non polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #16	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4067.5	Standard polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #17	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSCO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2964.0	Semi standard non polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #17	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSCO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2979.5	Standard non polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #17	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSCO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4076.4	Standard polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #18	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSCO)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2917.4	Semi standard non polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #18	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSCO)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2973.7	Standard non polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #18	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSCO)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4566.8	Standard polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #19	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSCO)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3126.6	Semi standard non polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #19	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSCO)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3053.4	Standard non polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #19	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSCO)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4202.8	Standard polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #2	C[Si](C)(C)OCSC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2877.3	Semi standard non polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #2	C[Si](C)(C)OCSC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2922.8	Standard non polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #2	C[Si](C)(C)OCSC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4667.1	Standard polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #20	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSCO)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3092.4	Semi standard non polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #20	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSCO)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3090.8	Standard non polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #20	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSCO)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4215.8	Standard polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #21	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2963.7	Semi standard non polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #21	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3027.2	Standard non polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #21	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4162.9	Standard polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #22	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N([C@@H](CSCO)C(=O)NCC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3114.6	Semi standard non polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #22	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N([C@@H](CSCO)C(=O)NCC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3041.2	Standard non polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #22	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N([C@@H](CSCO)C(=O)NCC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4199.1	Standard polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #23	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CSCO)C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3141.6	Semi standard non polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #23	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CSCO)C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3019.3	Standard non polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #23	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CSCO)C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4141.1	Standard polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #24	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2956.0	Semi standard non polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #24	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3015.5	Standard non polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #24	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4057.2	Standard polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #25	C[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSCO)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3105.7	Semi standard non polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #25	C[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSCO)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3102.3	Standard non polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #25	C[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSCO)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4201.0	Standard polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #3	C[Si](C)(C)OCSC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2892.6	Semi standard non polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #3	C[Si](C)(C)OCSC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2908.1	Standard non polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #3	C[Si](C)(C)OCSC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4652.3	Standard polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #4	C[Si](C)(C)OCSC[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O	3139.8	Semi standard non polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #4	C[Si](C)(C)OCSC[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O	2989.8	Standard non polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #4	C[Si](C)(C)OCSC[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O	4220.9	Standard polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #5	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO[Si](C)(C)C)C(=O)NCC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2972.2	Semi standard non polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #5	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO[Si](C)(C)C)C(=O)NCC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2966.3	Standard non polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #5	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO[Si](C)(C)C)C(=O)NCC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4115.4	Standard polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSCO[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3011.8	Semi standard non polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSCO[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2963.4	Standard non polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSCO[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4065.8	Standard polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #7	C[Si](C)(C)OCSC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2937.8	Semi standard non polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #7	C[Si](C)(C)OCSC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2933.1	Standard non polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #7	C[Si](C)(C)OCSC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4556.7	Standard polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #8	C[Si](C)(C)OCSC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	3165.0	Semi standard non polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #8	C[Si](C)(C)OCSC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	3033.8	Standard non polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #8	C[Si](C)(C)OCSC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	4253.5	Standard polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #9	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2986.7	Semi standard non polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #9	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2993.9	Standard non polar	33892256
S-Hydroxymethylglutathione,4TMS,isomer #9	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4182.5	Standard polar	33892256
S-Hydroxymethylglutathione,5TMS,isomer #1	C[Si](C)(C)OCSC[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	3109.5	Semi standard non polar	33892256
S-Hydroxymethylglutathione,5TMS,isomer #1	C[Si](C)(C)OCSC[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	3024.8	Standard non polar	33892256
S-Hydroxymethylglutathione,5TMS,isomer #1	C[Si](C)(C)OCSC[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	3844.9	Standard polar	33892256
S-Hydroxymethylglutathione,5TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2978.3	Semi standard non polar	33892256
S-Hydroxymethylglutathione,5TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3038.9	Standard non polar	33892256
S-Hydroxymethylglutathione,5TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3784.6	Standard polar	33892256
S-Hydroxymethylglutathione,5TMS,isomer #11	C[Si](C)(C)OCSC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3139.3	Semi standard non polar	33892256
S-Hydroxymethylglutathione,5TMS,isomer #11	C[Si](C)(C)OCSC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3115.5	Standard non polar	33892256
S-Hydroxymethylglutathione,5TMS,isomer #11	C[Si](C)(C)OCSC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3864.9	Standard polar	33892256
S-Hydroxymethylglutathione,5TMS,isomer #12	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSCO)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	3076.4	Semi standard non polar	33892256
S-Hydroxymethylglutathione,5TMS,isomer #12	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSCO)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	3063.5	Standard non polar	33892256
S-Hydroxymethylglutathione,5TMS,isomer #12	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSCO)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	3795.1	Standard polar	33892256
S-Hydroxymethylglutathione,5TMS,isomer #13	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSCO)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	3084.9	Semi standard non polar	33892256
S-Hydroxymethylglutathione,5TMS,isomer #13	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSCO)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	3096.0	Standard non polar	33892256
S-Hydroxymethylglutathione,5TMS,isomer #13	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CSCO)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	3779.0	Standard polar	33892256
S-Hydroxymethylglutathione,5TMS,isomer #14	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO)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	2912.2	Semi standard non polar	33892256
S-Hydroxymethylglutathione,5TMS,isomer #14	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO)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	3058.0	Standard non polar	33892256
S-Hydroxymethylglutathione,5TMS,isomer #14	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO)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	3695.0	Standard polar	33892256
S-Hydroxymethylglutathione,5TMS,isomer #15	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSCO)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	3101.3	Semi standard non polar	33892256
S-Hydroxymethylglutathione,5TMS,isomer #15	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSCO)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	3137.8	Standard non polar	33892256
S-Hydroxymethylglutathione,5TMS,isomer #15	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSCO)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	3872.2	Standard polar	33892256
S-Hydroxymethylglutathione,5TMS,isomer #16	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N([C@@H](CSCO)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3120.8	Semi standard non polar	33892256
S-Hydroxymethylglutathione,5TMS,isomer #16	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N([C@@H](CSCO)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3109.8	Standard non polar	33892256
S-Hydroxymethylglutathione,5TMS,isomer #16	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N([C@@H](CSCO)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3823.1	Standard polar	33892256
S-Hydroxymethylglutathione,5TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2932.1	Semi standard non polar	33892256
S-Hydroxymethylglutathione,5TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3008.1	Standard non polar	33892256
S-Hydroxymethylglutathione,5TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3682.1	Standard polar	33892256
S-Hydroxymethylglutathione,5TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSCO[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2948.7	Semi standard non polar	33892256
S-Hydroxymethylglutathione,5TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSCO[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2995.6	Standard non polar	33892256
S-Hydroxymethylglutathione,5TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSCO[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3713.6	Standard polar	33892256
S-Hydroxymethylglutathione,5TMS,isomer #4	C[Si](C)(C)OCSC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2861.0	Semi standard non polar	33892256
S-Hydroxymethylglutathione,5TMS,isomer #4	C[Si](C)(C)OCSC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2975.0	Standard non polar	33892256
S-Hydroxymethylglutathione,5TMS,isomer #4	C[Si](C)(C)OCSC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4352.2	Standard polar	33892256
S-Hydroxymethylglutathione,5TMS,isomer #5	C[Si](C)(C)OCSC[C@@H](C(=O)NCC(=O)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	3116.3	Semi standard non polar	33892256
S-Hydroxymethylglutathione,5TMS,isomer #5	C[Si](C)(C)OCSC[C@@H](C(=O)NCC(=O)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	3054.2	Standard non polar	33892256
S-Hydroxymethylglutathione,5TMS,isomer #5	C[Si](C)(C)OCSC[C@@H](C(=O)NCC(=O)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	3824.0	Standard polar	33892256
S-Hydroxymethylglutathione,5TMS,isomer #6	C[Si](C)(C)OCSC[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	3127.6	Semi standard non polar	33892256
S-Hydroxymethylglutathione,5TMS,isomer #6	C[Si](C)(C)OCSC[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	3047.7	Standard non polar	33892256
S-Hydroxymethylglutathione,5TMS,isomer #6	C[Si](C)(C)OCSC[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	3786.6	Standard polar	33892256
S-Hydroxymethylglutathione,5TMS,isomer #7	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2962.8	Semi standard non polar	33892256
S-Hydroxymethylglutathione,5TMS,isomer #7	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3027.8	Standard non polar	33892256
S-Hydroxymethylglutathione,5TMS,isomer #7	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3690.2	Standard polar	33892256
S-Hydroxymethylglutathione,5TMS,isomer #8	C[Si](C)(C)OCSC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3110.1	Semi standard non polar	33892256
S-Hydroxymethylglutathione,5TMS,isomer #8	C[Si](C)(C)OCSC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3088.3	Standard non polar	33892256
S-Hydroxymethylglutathione,5TMS,isomer #8	C[Si](C)(C)OCSC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3839.5	Standard polar	33892256
S-Hydroxymethylglutathione,5TMS,isomer #9	C[Si](C)(C)OCSC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3117.0	Semi standard non polar	33892256
S-Hydroxymethylglutathione,5TMS,isomer #9	C[Si](C)(C)OCSC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3074.6	Standard non polar	33892256
S-Hydroxymethylglutathione,5TMS,isomer #9	C[Si](C)(C)OCSC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3842.8	Standard polar	33892256
S-Hydroxymethylglutathione,6TMS,isomer #1	C[Si](C)(C)OCSC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)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	3104.9	Semi standard non polar	33892256
S-Hydroxymethylglutathione,6TMS,isomer #1	C[Si](C)(C)OCSC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)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	3089.6	Standard non polar	33892256
S-Hydroxymethylglutathione,6TMS,isomer #1	C[Si](C)(C)OCSC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)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	3488.4	Standard polar	33892256
S-Hydroxymethylglutathione,6TMS,isomer #2	C[Si](C)(C)OCSC[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3082.5	Semi standard non polar	33892256
S-Hydroxymethylglutathione,6TMS,isomer #2	C[Si](C)(C)OCSC[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3071.3	Standard non polar	33892256
S-Hydroxymethylglutathione,6TMS,isomer #2	C[Si](C)(C)OCSC[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3503.2	Standard polar	33892256
S-Hydroxymethylglutathione,6TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO[Si](C)(C)C)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	2915.9	Semi standard non polar	33892256
S-Hydroxymethylglutathione,6TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO[Si](C)(C)C)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	3059.0	Standard non polar	33892256
S-Hydroxymethylglutathione,6TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO[Si](C)(C)C)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	3390.7	Standard polar	33892256
S-Hydroxymethylglutathione,6TMS,isomer #4	C[Si](C)(C)OCSC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)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	3125.4	Semi standard non polar	33892256
S-Hydroxymethylglutathione,6TMS,isomer #4	C[Si](C)(C)OCSC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)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	3120.5	Standard non polar	33892256
S-Hydroxymethylglutathione,6TMS,isomer #4	C[Si](C)(C)OCSC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)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	3498.6	Standard polar	33892256
S-Hydroxymethylglutathione,6TMS,isomer #5	C[Si](C)(C)OCSC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3112.3	Semi standard non polar	33892256
S-Hydroxymethylglutathione,6TMS,isomer #5	C[Si](C)(C)OCSC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3141.5	Standard non polar	33892256
S-Hydroxymethylglutathione,6TMS,isomer #5	C[Si](C)(C)OCSC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3537.5	Standard polar	33892256
S-Hydroxymethylglutathione,6TMS,isomer #6	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSCO)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	3080.6	Semi standard non polar	33892256
S-Hydroxymethylglutathione,6TMS,isomer #6	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSCO)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	3148.3	Standard non polar	33892256
S-Hydroxymethylglutathione,6TMS,isomer #6	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSCO)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	3498.3	Standard polar	33892256
S-Hydroxymethylglutathione,7TMS,isomer #1	C[Si](C)(C)OCSC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)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	3117.5	Semi standard non polar	33892256
S-Hydroxymethylglutathione,7TMS,isomer #1	C[Si](C)(C)OCSC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)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	3150.9	Standard non polar	33892256
S-Hydroxymethylglutathione,7TMS,isomer #1	C[Si](C)(C)OCSC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)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	3300.4	Standard polar	33892256
S-Hydroxymethylglutathione,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O	3318.5	Semi standard non polar	33892256
S-Hydroxymethylglutathione,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CSCO)NC(=O)CC[C@H](N)C(=O)O	3275.7	Semi standard non polar	33892256
S-Hydroxymethylglutathione,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCO)C(=O)NCC(=O)O	3234.9	Semi standard non polar	33892256
S-Hydroxymethylglutathione,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSCO)C(=O)NCC(=O)O)C(=O)O	3339.5	Semi standard non polar	33892256
S-Hydroxymethylglutathione,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)CC[C@H](N)C(=O)O)[C@@H](CSCO)C(=O)NCC(=O)O	3262.2	Semi standard non polar	33892256
S-Hydroxymethylglutathione,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSCO)NC(=O)CC[C@H](N)C(=O)O	3278.2	Semi standard non polar	33892256
S-Hydroxymethylglutathione,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCSC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O	3460.1	Semi standard non polar	33892256
S-Hydroxymethylglutathione,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSCO)C(=O)NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3483.1	Semi standard non polar	33892256
S-Hydroxymethylglutathione,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N([C@@H](CSCO)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C	3427.6	Semi standard non polar	33892256
S-Hydroxymethylglutathione,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCO)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3438.2	Semi standard non polar	33892256
S-Hydroxymethylglutathione,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N([C@@H](CCC(=O)N[C@@H](CSCO)C(=O)NCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3629.4	Semi standard non polar	33892256
S-Hydroxymethylglutathione,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	3520.1	Semi standard non polar	33892256
S-Hydroxymethylglutathione,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSCO)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	3509.8	Semi standard non polar	33892256
S-Hydroxymethylglutathione,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSCO)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	3405.7	Semi standard non polar	33892256
S-Hydroxymethylglutathione,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	3519.0	Semi standard non polar	33892256
S-Hydroxymethylglutathione,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSCO[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O)C(=O)O	3553.0	Semi standard non polar	33892256
S-Hydroxymethylglutathione,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCSC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	3488.9	Semi standard non polar	33892256
S-Hydroxymethylglutathione,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3490.4	Semi standard non polar	33892256
S-Hydroxymethylglutathione,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CSCO)NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C	3448.0	Semi standard non polar	33892256
S-Hydroxymethylglutathione,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSCO)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3533.3	Semi standard non polar	33892256
S-Hydroxymethylglutathione,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSCO)NC(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	3444.8	Semi standard non polar	33892256
S-Hydroxymethylglutathione,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CSCO)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	3446.0	Semi standard non polar	33892256
S-Hydroxymethylglutathione,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCSC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	3708.3	Semi standard non polar	33892256
S-Hydroxymethylglutathione,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSCO[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	3733.6	Semi standard non polar	33892256
S-Hydroxymethylglutathione,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCSC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	3673.4	Semi standard non polar	33892256
S-Hydroxymethylglutathione,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSCO)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3717.7	Semi standard non polar	33892256
S-Hydroxymethylglutathione,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSCO)NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3645.9	Semi standard non polar	33892256
S-Hydroxymethylglutathione,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CSCO)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3648.3	Semi standard non polar	33892256
S-Hydroxymethylglutathione,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CSCO)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3848.0	Semi standard non polar	33892256
S-Hydroxymethylglutathione,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3705.1	Semi standard non polar	33892256
S-Hydroxymethylglutathione,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSCO)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3703.0	Semi standard non polar	33892256
S-Hydroxymethylglutathione,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSCO)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3619.8	Semi standard non polar	33892256
S-Hydroxymethylglutathione,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CSCO)C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3830.6	Semi standard non polar	33892256
S-Hydroxymethylglutathione,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSCO[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3741.0	Semi standard non polar	33892256
S-Hydroxymethylglutathione,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3681.7	Semi standard non polar	33892256
S-Hydroxymethylglutathione,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSCO)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3685.4	Semi standard non polar	33892256
S-Hydroxymethylglutathione,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N([C@@H](CSCO)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3602.1	Semi standard non polar	33892256
S-Hydroxymethylglutathione,3TBDMS,isomer #23	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](CSCO)C(=O)NCC(=O)O	3809.7	Semi standard non polar	33892256
S-Hydroxymethylglutathione,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSCO)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3795.4	Semi standard non polar	33892256
S-Hydroxymethylglutathione,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3663.0	Semi standard non polar	33892256
S-Hydroxymethylglutathione,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCSC[C@@H](C(=O)NCC(=O)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	3682.8	Semi standard non polar	33892256
S-Hydroxymethylglutathione,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCSC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3678.3	Semi standard non polar	33892256
S-Hydroxymethylglutathione,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSCO[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3782.7	Semi standard non polar	33892256
S-Hydroxymethylglutathione,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCSC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	3702.4	Semi standard non polar	33892256
S-Hydroxymethylglutathione,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3698.5	Semi standard non polar	33892256
S-Hydroxymethylglutathione,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCSC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O	3864.3	Semi standard non polar	33892256
S-Hydroxymethylglutathione,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	3750.0	Semi standard non polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSCO[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3933.5	Semi standard non polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSCO[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3588.1	Standard non polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSCO[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4164.3	Standard polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSCO[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3939.5	Semi standard non polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSCO[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3617.6	Standard non polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSCO[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4197.6	Standard polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCSC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	3882.3	Semi standard non polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCSC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	3629.7	Standard non polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCSC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	4628.8	Standard polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCSC[C@@H](C(=O)NCC(=O)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	4079.5	Semi standard non polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCSC[C@@H](C(=O)NCC(=O)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	3656.9	Standard non polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCSC[C@@H](C(=O)NCC(=O)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	4229.0	Standard polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCSC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	4057.4	Semi standard non polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCSC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3647.9	Standard non polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCSC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	4211.6	Standard polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3914.2	Semi standard non polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3622.5	Standard non polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4203.0	Standard polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CSCO)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	4050.2	Semi standard non polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CSCO)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	3620.4	Standard non polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CSCO)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	4175.6	Standard polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO)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	3870.5	Semi standard non polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO)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	3618.9	Standard non polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO)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	4107.5	Standard polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSCO)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	3869.8	Semi standard non polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSCO)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	3602.6	Standard non polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSCO)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	4133.4	Standard polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSCO)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	3807.9	Semi standard non polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSCO)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	3614.8	Standard non polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSCO)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	4486.1	Standard polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSCO)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	4026.5	Semi standard non polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSCO)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	3656.2	Standard non polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](CSCO)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	4200.1	Standard polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCSC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3880.4	Semi standard non polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCSC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3586.2	Standard non polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCSC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4518.8	Standard polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CSCO)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	4038.9	Semi standard non polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CSCO)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	3670.9	Standard non polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CSCO)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	4186.3	Standard polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO)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	3867.5	Semi standard non polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO)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	3639.2	Standard non polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO)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	4191.7	Standard polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N([C@@H](CSCO)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	4036.2	Semi standard non polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N([C@@H](CSCO)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	3652.2	Standard non polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N([C@@H](CSCO)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	4185.2	Standard polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CSCO)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	4023.2	Semi standard non polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CSCO)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	3632.5	Standard non polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CSCO)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	4177.1	Standard polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO)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	3839.0	Semi standard non polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO)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	3616.4	Standard non polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO)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	4137.6	Standard polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSCO)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	3995.3	Semi standard non polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSCO)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	3678.6	Standard non polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CSCO)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	4223.5	Standard polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCSC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3872.4	Semi standard non polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCSC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3582.7	Standard non polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCSC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4526.7	Standard polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCSC[C@H](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)C(=O)NCC(=O)O	4070.9	Semi standard non polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCSC[C@H](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)C(=O)NCC(=O)O	3621.5	Standard non polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCSC[C@H](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)C(=O)NCC(=O)O	4210.2	Standard polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3920.3	Semi standard non polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3597.6	Standard non polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4150.5	Standard polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSCO[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3907.2	Semi standard non polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSCO[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3592.1	Standard non polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CSCO[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4145.6	Standard polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCSC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3866.0	Semi standard non polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCSC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3591.0	Standard non polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCSC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4499.3	Standard polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCSC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	4089.5	Semi standard non polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCSC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	3638.6	Standard non polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCSC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	4222.5	Standard polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3947.2	Semi standard non polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3617.7	Standard non polar	33892256
S-Hydroxymethylglutathione,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CSCO[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4182.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - S-Hydroxymethylglutathione GC-MS (Non-derivatized) - 70eV, Positive	splash10-01po-6291000000-700a78b68cd3c72dace0	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-Hydroxymethylglutathione GC-MS (3 TMS) - 70eV, Positive	splash10-0ukl-9410370000-758e7d3d20ef5e803fa9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-Hydroxymethylglutathione 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-Hydroxymethylglutathione 10V, Positive-QTOF	splash10-00du-0195000000-0fb852c5aa71ebfacbc3	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Hydroxymethylglutathione 20V, Positive-QTOF	splash10-0570-4690000000-74c4fbcadf9e75cea5e6	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Hydroxymethylglutathione 40V, Positive-QTOF	splash10-0a4i-4920000000-a75d217a2989134725ab	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Hydroxymethylglutathione 10V, Negative-QTOF	splash10-052r-5089000000-0963b985ed393a77403b	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Hydroxymethylglutathione 20V, Negative-QTOF	splash10-05di-5393000000-80626db3d68b3e84d33f	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Hydroxymethylglutathione 40V, Negative-QTOF	splash10-03fu-9200000000-c770bc62700bd5b4872c	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Hydroxymethylglutathione 10V, Positive-QTOF	splash10-000i-0029000000-9285be543171793a7f61	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Hydroxymethylglutathione 20V, Positive-QTOF	splash10-0a6u-1941000000-3b0ed9e0505deb83df54	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Hydroxymethylglutathione 40V, Positive-QTOF	splash10-001i-9400000000-cdcded7632edf6274abf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Hydroxymethylglutathione 10V, Negative-QTOF	splash10-05g0-0193000000-b9ae6fff6991f7a74ac1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Hydroxymethylglutathione 20V, Negative-QTOF	splash10-03e9-9440000000-4e976999daadff083f1c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Hydroxymethylglutathione 40V, Negative-QTOF	splash10-03dl-9400000000-49e525bdebda32941d94	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	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

DB04153

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023393

KNApSAcK ID

Not Available

Chemspider ID

394301

KEGG Compound ID

C14180

BioCyc ID

S-HYDROXYMETHYLGLUTATHIONE

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

PubChem Compound

PDB ID

ChEBI ID

Food Biomarker Ontology

Not Available

VMH ID

HC02121

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Holmquist B, Moulis JM, Engeland K, Vallee BL: Role of arginine 115 in fatty acid activation and formaldehyde dehydrogenase activity of human class III alcohol dehydrogenase. Biochemistry. 1993 May 18;32(19):5139-44. [PubMed:8494891 ]
Yang ZN, Bosron WF, Hurley TD: Structure of human chi chi alcohol dehydrogenase: a glutathione-dependent formaldehyde dehydrogenase. J Mol Biol. 1997 Jan 24;265(3):330-43. [PubMed:9018047 ]
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 ]
Sanghani PC, Stone CL, Ray BD, Pindel EV, Hurley TD, Bosron WF: Kinetic mechanism of human glutathione-dependent formaldehyde dehydrogenase. Biochemistry. 2000 Sep 5;39(35):10720-9. [PubMed:10978156 ]
Lee SL, Wang MF, Lee AI, Yin SJ: The metabolic role of human ADH3 functioning as ethanol dehydrogenase. FEBS Lett. 2003 Jun 5;544(1-3):143-7. [PubMed:12782305 ]
Gutheil WG, Holmquist B, Vallee BL: Purification, characterization, and partial sequence of the glutathione-dependent formaldehyde dehydrogenase from Escherichia coli: a class III alcohol dehydrogenase. Biochemistry. 1992 Jan 21;31(2):475-81. [PubMed:1731906 ]
Danielsson O, Shafqat J, Estonius M, el-Ahmad M, Jornvall H: Isozyme multiplicity with anomalous dimer patterns in a class III alcohol dehydrogenase. Effects on the activity and quaternary structure of residue exchanges at "nonfunctional" sites in a native protein. Biochemistry. 1996 Nov 19;35(46):14561-8. [PubMed:8931553 ]
Sanghani PC, Bosron WF, Hurley TD: Human glutathione-dependent formaldehyde dehydrogenase. Structural changes associated with ternary complex formation. Biochemistry. 2002 Dec 24;41(51):15189-94. [PubMed:12484756 ]

Enzymes

Enzyme Details

1. 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-Hydroxymethylglutathione (HMDB0004662)

MOL for HMDB0004662 (S-Hydroxymethylglutathione)

3D MOL for HMDB0004662 (S-Hydroxymethylglutathione)

3D SDF for HMDB0004662 (S-Hydroxymethylglutathione)

3D-SDF for HMDB0004662 (S-Hydroxymethylglutathione)

PDB for HMDB0004662 (S-Hydroxymethylglutathione)

3D PDB for HMDB0004662 (S-Hydroxymethylglutathione)

SMILES for HMDB0004662 (S-Hydroxymethylglutathione)

INCHI for HMDB0004662 (S-Hydroxymethylglutathione)

Structure for HMDB0004662 (S-Hydroxymethylglutathione)

3D Structure for HMDB0004662 (S-Hydroxymethylglutathione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

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