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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (19) Show 19 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-17 01:25:45 UTC

Update Date

2022-03-07 03:17:46 UTC

HMDB ID

HMDB0060506

Secondary Accession Numbers

HMDB60506

Metabolite Identification

Common Name

S-(2,2-Dichloro-1-hydroxy)ethyl glutathione

Description

S-(2,2-Dichloro-1-hydroxy)ethyl glutathione 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-(2,2-Dichloro-1-hydroxy)ethyl glutathione is a very strong basic compound (based on its pKa). S-(2,2-Dichloro-1-hydroxy)ethyl glutathione exists in all living organisms, ranging from bacteria to humans. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Structure

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


  Mrv0541 08131209322D          

 28 27  0  0  0  0            999 V2000
   -4.0954   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099   -1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5243   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349   -1.1270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.1105    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099   -1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    0.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2388   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5243    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13  9  1  0  0  0  0
 14  9  1  0  0  0  0
  5 15  1  1  0  0  0
 16  3  1  4  0  0  0
 16 10  2  0  0  0  0
  6 17  1  1  0  0  0
 17  7  2  0  0  0  0
  7 18  1  4  0  0  0
 19  8  2  0  0  0  0
 20  8  1  0  0  0  0
 21 10  1  0  0  0  0
 22 11  2  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 25  4  1  0  0  0  0
 25 12  1  0  0  0  0
  5 26  1  1  0  0  0
  6 27  1  1  0  0  0
 28 12  1  0  0  0  0
M  END

HMDB0060506
     RDKit          3D
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione
 44 43  0  0  0  0  0  0  0  0999 V2000
    4.3239    0.9909   -0.2313 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2573   -0.4500   -0.4329 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8505   -0.8819   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8946   -0.1261   -0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5020   -0.5413   -0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2172   -1.8776   -0.7446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3174    0.3076   -0.2661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6526    0.3554    0.1417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8997   -0.3263    1.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5376   -2.0885    1.4589 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7552   -2.9717    0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7087   -2.6623   -0.8560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5856   -4.4799    0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8170   -5.3103   -0.3340 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9512   -4.8917    0.0989 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1040    1.7895    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4138    2.0205    0.6174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3166    2.7459   -0.0175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109    4.1246    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9047    4.9132    1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323    4.4053    1.6870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1796    6.2471    1.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5514   -0.7691   -1.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    0.1064   -2.6811 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5424   -2.0929   -2.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208    1.2097    0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234    1.2645    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9922   -0.8967    0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555   -0.6264    0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7853   -1.9711   -0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1626   -0.4217   -2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0400    0.9630   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921   -2.3253   -1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2930   -0.1547   -0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3754    0.1687    2.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9947   -0.2002    1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7898   -2.7194    0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5029   -2.9952   -1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7719   -4.7293    1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317    2.1961    1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7684    4.1629    0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6495    4.5646   -0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227    6.6169    1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012   -2.6432   -2.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
  8 16  1  0
 16 17  1  0
 16 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  2 23  1  0
 23 24  2  0
 23 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  1
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  6 33  1  0
  8 34  1  6
  9 35  1  0
  9 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 17 40  1  0
 19 41  1  0
 19 42  1  0
 22 43  1  0
 25 44  1  0
M  END


  Mrv0541 08131209322D          

 28 27  0  0  0  0            999 V2000
   -4.0954   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099   -1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5243   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349   -1.1270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.1105    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099   -1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    0.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2388   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5243    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13  9  1  0  0  0  0
 14  9  1  0  0  0  0
  5 15  1  1  0  0  0
 16  3  1  4  0  0  0
 16 10  2  0  0  0  0
  6 17  1  1  0  0  0
 17  7  2  0  0  0  0
  7 18  1  4  0  0  0
 19  8  2  0  0  0  0
 20  8  1  0  0  0  0
 21 10  1  0  0  0  0
 22 11  2  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 25  4  1  0  0  0  0
 25 12  1  0  0  0  0
  5 26  1  1  0  0  0
  6 27  1  1  0  0  0
 28 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060506

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H19Cl2N3O7S/c13-9(14)12(24)25-4-6(10(21)16-3-8(19)20)17-7(18)2-1-5(15)11(22)23/h5-6,9,12,24H,1-4,15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)/t5-,6-,12?/m0/s1

> <INCHI_KEY>
RULDRNMMLPUXQI-LBHDVABESA-N

> <FORMULA>
C12H19Cl2N3O7S

> <MOLECULAR_WEIGHT>
420.266

> <EXACT_MASS>
419.032076081

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
38.86872423048318

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2,2-dichloro-1-hydroxyethyl)sulfanyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <ALOGPS_LOGP>
-2.17

> <JCHEM_LOGP>
-2.272811651890154

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.7438825864789598

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7930509043858702

> <JCHEM_PKA_STRONGEST_BASIC>
9.536107031176698

> <JCHEM_POLAR_SURFACE_AREA>
186.02999999999997

> <JCHEM_REFRACTIVITY>
90.47759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1R)-1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-[(2,2-dichloro-1-hydroxyethyl)sulfanyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060506
     RDKit          3D
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione
 44 43  0  0  0  0  0  0  0  0999 V2000
    4.3239    0.9909   -0.2313 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2573   -0.4500   -0.4329 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8505   -0.8819   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8946   -0.1261   -0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5020   -0.5413   -0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2172   -1.8776   -0.7446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3174    0.3076   -0.2661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6526    0.3554    0.1417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8997   -0.3263    1.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5376   -2.0885    1.4589 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7552   -2.9717    0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7087   -2.6623   -0.8560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5856   -4.4799    0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8170   -5.3103   -0.3340 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9512   -4.8917    0.0989 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1040    1.7895    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4138    2.0205    0.6174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3166    2.7459   -0.0175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109    4.1246    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9047    4.9132    1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323    4.4053    1.6870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1796    6.2471    1.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5514   -0.7691   -1.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    0.1064   -2.6811 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5424   -2.0929   -2.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208    1.2097    0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234    1.2645    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9922   -0.8967    0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555   -0.6264    0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7853   -1.9711   -0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1626   -0.4217   -2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0400    0.9630   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921   -2.3253   -1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2930   -0.1547   -0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3754    0.1687    2.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9947   -0.2002    1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7898   -2.7194    0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5029   -2.9952   -1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7719   -4.7293    1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317    2.1961    1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7684    4.1629    0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6495    4.5646   -0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227    6.6169    1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012   -2.6432   -2.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
  8 16  1  0
 16 17  1  0
 16 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  2 23  1  0
 23 24  2  0
 23 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  1
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  6 33  1  0
  8 34  1  6
  9 35  1  0
  9 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 17 40  1  0
 19 41  1  0
 19 42  1  0
 22 43  1  0
 25 44  1  0
M  END

HEADER    PROTEIN                                 13-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-AUG-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
HETATM   14 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
HETATM   15  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   25  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM   26  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    2    5                                                       
CONECT    2    1    7                                                       
CONECT    3    8   16                                                       
CONECT    4    6   25                                                       
CONECT    5    1   11   15   26                                             
CONECT    6    4   10   17   27                                             
CONECT    7    2   17   18                                                  
CONECT    8    3   19   20                                                  
CONECT    9   12   13   14                                                  
CONECT   10    6   16   21                                                  
CONECT   11    5   22   23                                                  
CONECT   12    9   24   25   28                                             
CONECT   13    9                                                            
CONECT   14    9                                                            
CONECT   15    5                                                            
CONECT   16    3   10                                                       
CONECT   17    6    7                                                       
CONECT   18    7                                                            
CONECT   19    8                                                            
CONECT   20    8                                                            
CONECT   21   10                                                            
CONECT   22   11                                                            
CONECT   23   11                                                            
CONECT   24   12                                                            
CONECT   25    4   12                                                       
CONECT   26    5                                                            
CONECT   27    6                                                            
CONECT   28   12                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END

COMPND    HMDB0060506
HETATM    1  N1  UNL     1       4.324   0.991  -0.231  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.257  -0.450  -0.433  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.850  -0.882  -0.060  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.895  -0.126  -0.993  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.502  -0.541  -0.636  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.217  -1.878  -0.745  1.00  0.00           O  
HETATM    7  N2  UNL     1      -0.317   0.308  -0.266  1.00  0.00           N  
HETATM    8  C5  UNL     1      -1.653   0.355   0.142  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.900  -0.326   1.445  1.00  0.00           C  
HETATM   10  S1  UNL     1      -1.538  -2.088   1.459  1.00  0.00           S  
HETATM   11  C7  UNL     1      -2.755  -2.972   0.476  1.00  0.00           C  
HETATM   12  O2  UNL     1      -2.709  -2.662  -0.856  1.00  0.00           O  
HETATM   13  C8  UNL     1      -2.586  -4.480   0.657  1.00  0.00           C  
HETATM   14 CL1  UNL     1      -3.817  -5.310  -0.334  1.00  0.00          CL  
HETATM   15 CL2  UNL     1      -0.951  -4.892   0.099  1.00  0.00          CL  
HETATM   16  C9  UNL     1      -2.104   1.789   0.238  1.00  0.00           C  
HETATM   17  O3  UNL     1      -3.414   2.020   0.617  1.00  0.00           O  
HETATM   18  N3  UNL     1      -1.317   2.746  -0.017  1.00  0.00           N  
HETATM   19  C10 UNL     1      -1.711   4.125   0.064  1.00  0.00           C  
HETATM   20  C11 UNL     1      -0.905   4.913   1.017  1.00  0.00           C  
HETATM   21  O4  UNL     1       0.032   4.405   1.687  1.00  0.00           O  
HETATM   22  O5  UNL     1      -1.180   6.247   1.184  1.00  0.00           O  
HETATM   23  C12 UNL     1       4.551  -0.769  -1.835  1.00  0.00           C  
HETATM   24  O6  UNL     1       4.810   0.106  -2.681  1.00  0.00           O  
HETATM   25  O7  UNL     1       4.542  -2.093  -2.240  1.00  0.00           O  
HETATM   26  H1  UNL     1       3.721   1.210   0.582  1.00  0.00           H  
HETATM   27  H2  UNL     1       5.323   1.264   0.000  1.00  0.00           H  
HETATM   28  H3  UNL     1       4.992  -0.897   0.269  1.00  0.00           H  
HETATM   29  H4  UNL     1       2.656  -0.626   0.992  1.00  0.00           H  
HETATM   30  H5  UNL     1       2.785  -1.971  -0.253  1.00  0.00           H  
HETATM   31  H6  UNL     1       2.163  -0.422  -2.022  1.00  0.00           H  
HETATM   32  H7  UNL     1       2.040   0.963  -0.863  1.00  0.00           H  
HETATM   33  H8  UNL     1       0.292  -2.325  -1.647  1.00  0.00           H  
HETATM   34  H9  UNL     1      -2.293  -0.155  -0.624  1.00  0.00           H  
HETATM   35  H10 UNL     1      -1.375   0.169   2.297  1.00  0.00           H  
HETATM   36  H11 UNL     1      -2.995  -0.200   1.693  1.00  0.00           H  
HETATM   37  H12 UNL     1      -3.790  -2.719   0.845  1.00  0.00           H  
HETATM   38  H13 UNL     1      -3.503  -2.995  -1.322  1.00  0.00           H  
HETATM   39  H14 UNL     1      -2.772  -4.729   1.705  1.00  0.00           H  
HETATM   40  H15 UNL     1      -3.732   2.196   1.540  1.00  0.00           H  
HETATM   41  H16 UNL     1      -2.768   4.163   0.417  1.00  0.00           H  
HETATM   42  H17 UNL     1      -1.649   4.565  -0.943  1.00  0.00           H  
HETATM   43  H18 UNL     1      -1.923   6.617   1.728  1.00  0.00           H  
HETATM   44  H19 UNL     1       3.701  -2.643  -2.151  1.00  0.00           H  
CONECT    1    2   26   27
CONECT    2    3   23   28
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6    7    7
CONECT    6   33
CONECT    7    8
CONECT    8    9   16   34
CONECT    9   10   35   36
CONECT   10   11
CONECT   11   12   13   37
CONECT   12   38
CONECT   13   14   15   39
CONECT   16   17   18   18
CONECT   17   40
CONECT   18   19
CONECT   19   20   41   42
CONECT   20   21   21   22
CONECT   22   43
CONECT   23   24   24   25
CONECT   25   44
END

HMDB0060506
     RDKit          3D
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione
 44 43  0  0  0  0  0  0  0  0999 V2000
    4.3239    0.9909   -0.2313 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2573   -0.4500   -0.4329 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8505   -0.8819   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8946   -0.1261   -0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5020   -0.5413   -0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2172   -1.8776   -0.7446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3174    0.3076   -0.2661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6526    0.3554    0.1417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8997   -0.3263    1.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5376   -2.0885    1.4589 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7552   -2.9717    0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7087   -2.6623   -0.8560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5856   -4.4799    0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8170   -5.3103   -0.3340 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9512   -4.8917    0.0989 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1040    1.7895    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4138    2.0205    0.6174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3166    2.7459   -0.0175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109    4.1246    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9047    4.9132    1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323    4.4053    1.6870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1796    6.2471    1.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5514   -0.7691   -1.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    0.1064   -2.6811 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5424   -2.0929   -2.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208    1.2097    0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234    1.2645    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9922   -0.8967    0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555   -0.6264    0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7853   -1.9711   -0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1626   -0.4217   -2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0400    0.9630   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921   -2.3253   -1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2930   -0.1547   -0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3754    0.1687    2.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9947   -0.2002    1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7898   -2.7194    0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5029   -2.9952   -1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7719   -4.7293    1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317    2.1961    1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7684    4.1629    0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6495    4.5646   -0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227    6.6169    1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012   -2.6432   -2.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
  8 16  1  0
 16 17  1  0
 16 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  2 23  1  0
 23 24  2  0
 23 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  1
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  6 33  1  0
  8 34  1  6
  9 35  1  0
  9 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 17 40  1  0
 19 41  1  0
 19 42  1  0
 22 43  1  0
 25 44  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₂H₁₉Cl₂N₃O₇S

Average Molecular Weight

420.266

Monoisotopic Molecular Weight

419.032076081

IUPAC Name

(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2,2-dichloro-1-hydroxyethyl)sulfanyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid

Traditional Name

(2S)-2-amino-4-{[(1R)-1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-[(2,2-dichloro-1-hydroxyethyl)sulfanyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C12H19Cl2N3O7S/c13-9(14)12(24)25-4-6(10(21)16-3-8(19)20)17-7(18)2-1-5(15)11(22)23/h5-6,9,12,24H,1-4,15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)/t5-,6-,12?/m0/s1

InChI Key

RULDRNMMLPUXQI-LBHDVABESA-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
Halogenated fatty acid
Hydroxy fatty acid
Dicarboxylic acid or derivatives
Fatty amide
Fatty acyl
N-acyl-amine
Fatty acid
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Chlorohydrin
Amino acid
Halohydrin
Sulfenyl compound
Carboxylic acid
Organochloride
Hydrocarbon derivative
Alkyl halide
Alkyl chloride
Primary aliphatic amine
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Organohalogen compound
Amine
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Primary amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

peptide (CHEBI:34958 )

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.2 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-2.3	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	1.79	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	186.03 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	90.48 m³·mol⁻¹	ChemAxon
Polarizability	38.87 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
DeepCCS	[M+H]+	188.974	30932474
DeepCCS	[M-H]-	186.579	30932474
DeepCCS	[M-2H]-	219.848	30932474
DeepCCS	[M+Na]+	194.887	30932474
AllCCS	[M+H]+	183.5	32859911
AllCCS	[M+H-H2O]+	181.5	32859911
AllCCS	[M+NH4]+	185.3	32859911
AllCCS	[M+Na]+	185.8	32859911
AllCCS	[M-H]-	182.3	32859911
AllCCS	[M+Na-2H]-	183.1	32859911
AllCCS	[M+HCOO]-	184.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione	[H][C@](N)(CCC(O)=N[C@@]([H])(CSC([H])(O)C(Cl)Cl)C(O)=NCC(O)=O)C(O)=O	4289.3	Standard polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione	[H][C@](N)(CCC(O)=N[C@@]([H])(CSC([H])(O)C(Cl)Cl)C(O)=NCC(O)=O)C(O)=O	2935.0	Standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione	[H][C@](N)(CCC(O)=N[C@@]([H])(CSC([H])(O)C(Cl)Cl)C(O)=NCC(O)=O)C(O)=O	3538.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,1TMS,isomer #1	C[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC(O)C(Cl)Cl)C(O)=NCC(=O)O	3351.2	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,1TMS,isomer #2	C[Si](C)(C)OC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O)C(Cl)Cl	3350.3	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,1TMS,isomer #3	C[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC(O)C(Cl)Cl)N=C(O)CC[C@H](N)C(=O)O	3284.7	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,1TMS,isomer #4	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC(O)C(Cl)Cl)N=C(O)CC[C@H](N)C(=O)O	3340.8	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,1TMS,isomer #5	C[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC(O)C(Cl)Cl)C(O)=NCC(=O)O	3267.5	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,1TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC(O)C(Cl)Cl)C(O)=NCC(=O)O)C(=O)O	3412.5	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC(O)C(Cl)Cl)C(O)=NCC(=O)O)O[Si](C)(C)C	3167.6	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,2TMS,isomer #10	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC(O)C(Cl)Cl)N=C(O)CC[C@H](N)C(=O)O	3142.3	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,2TMS,isomer #11	C[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC(O)C(Cl)Cl)C(=NCC(=O)O)O[Si](C)(C)C	3106.5	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,2TMS,isomer #12	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC(O)C(Cl)Cl)C(=NCC(=O)O)O[Si](C)(C)C)C(=O)O	3246.4	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,2TMS,isomer #13	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC(O)C(Cl)Cl)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C	3170.3	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,2TMS,isomer #14	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC(O)C(Cl)Cl)C(O)=NCC(=O)O[Si](C)(C)C)C(=O)O	3280.2	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,2TMS,isomer #15	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC(O)C(Cl)Cl)C(O)=NCC(=O)O)C(=O)O[Si](C)(C)C	3236.9	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,2TMS,isomer #16	C[Si](C)(C)N([C@@H](CCC(O)=N[C@@H](CSC(O)C(Cl)Cl)C(O)=NCC(=O)O)C(=O)O)[Si](C)(C)C	3455.3	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,2TMS,isomer #2	C[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC(O[Si](C)(C)C)C(Cl)Cl)C(O)=NCC(=O)O	3244.6	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,2TMS,isomer #3	C[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC(O)C(Cl)Cl)C(=NCC(=O)O)O[Si](C)(C)C	3184.8	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,2TMS,isomer #4	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC(O)C(Cl)Cl)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C	3221.5	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,2TMS,isomer #5	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC(O)C(Cl)Cl)C(O)=NCC(=O)O)O[Si](C)(C)C)C(=O)O	3287.3	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC(O[Si](C)(C)C)C(Cl)Cl)C(O)=NCC(=O)O	3174.6	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,2TMS,isomer #7	C[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC(O[Si](C)(C)C)C(Cl)Cl)N=C(O)CC[C@H](N)C(=O)O	3206.5	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,2TMS,isomer #8	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC(O[Si](C)(C)C)C(Cl)Cl)N=C(O)CC[C@H](N)C(=O)O	3235.6	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,2TMS,isomer #9	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC(O[Si](C)(C)C)C(Cl)Cl)C(O)=NCC(=O)O)C(=O)O	3300.9	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,3TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC(O[Si](C)(C)C)C(Cl)Cl)C(O)=NCC(=O)O)O[Si](C)(C)C	3130.4	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,3TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC(O)C(Cl)Cl)C(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3204.2	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,3TMS,isomer #11	C[Si](C)(C)OC(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=N[C@@H](CSC(O)C(Cl)Cl)C(O)=NCC(=O)O	3349.6	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,3TMS,isomer #12	C[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC(O[Si](C)(C)C)C(Cl)Cl)C(=NCC(=O)O)O[Si](C)(C)C	3082.6	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,3TMS,isomer #13	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC(O[Si](C)(C)C)C(Cl)Cl)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C	3118.7	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,3TMS,isomer #14	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC(O[Si](C)(C)C)C(Cl)Cl)C(O)=NCC(=O)O)C(=O)O[Si](C)(C)C	3167.4	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,3TMS,isomer #15	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC(O[Si](C)(C)C)C(Cl)Cl)N=C(O)CC[C@H](N)C(=O)O	3104.0	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,3TMS,isomer #16	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC(O[Si](C)(C)C)C(Cl)Cl)C(=NCC(=O)O)O[Si](C)(C)C)C(=O)O	3194.6	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,3TMS,isomer #17	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC(O[Si](C)(C)C)C(Cl)Cl)C(O)=NCC(=O)O[Si](C)(C)C)C(=O)O	3219.0	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,3TMS,isomer #18	C[Si](C)(C)OC(SC[C@H](N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O)C(Cl)Cl	3345.3	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,3TMS,isomer #19	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC(O)C(Cl)Cl)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C	3017.8	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC(O)C(Cl)Cl)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3052.0	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,3TMS,isomer #20	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC(O)C(Cl)Cl)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3144.6	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,3TMS,isomer #21	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC(O)C(Cl)Cl)C(=NCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3124.6	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,3TMS,isomer #22	C[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC(O)C(Cl)Cl)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3298.4	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,3TMS,isomer #23	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC(O)C(Cl)Cl)C(O)=NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3165.5	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,3TMS,isomer #24	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC(O)C(Cl)Cl)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3322.1	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,3TMS,isomer #25	C[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](CSC(O)C(Cl)Cl)C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3303.9	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,3TMS,isomer #3	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC(O)C(Cl)Cl)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3091.5	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,3TMS,isomer #4	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC(O)C(Cl)Cl)C(O)=NCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3167.2	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,3TMS,isomer #5	C[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC(O[Si](C)(C)C)C(Cl)Cl)C(=NCC(=O)O)O[Si](C)(C)C	3153.0	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,3TMS,isomer #6	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC(O[Si](C)(C)C)C(Cl)Cl)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C	3166.2	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,3TMS,isomer #7	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC(O[Si](C)(C)C)C(Cl)Cl)C(O)=NCC(=O)O)O[Si](C)(C)C)C(=O)O	3241.5	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,3TMS,isomer #8	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC(O)C(Cl)Cl)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C	3067.0	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC(O)C(Cl)Cl)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3188.3	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC(O[Si](C)(C)C)C(Cl)Cl)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3076.7	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,4TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC(O[Si](C)(C)C)C(Cl)Cl)C(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3199.5	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,4TMS,isomer #11	C[Si](C)(C)OC(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=N[C@@H](CSC(O[Si](C)(C)C)C(Cl)Cl)C(O)=NCC(=O)O	3313.2	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,4TMS,isomer #12	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC(O)C(Cl)Cl)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3120.9	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,4TMS,isomer #13	C[Si](C)(C)OC(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=N[C@@H](CSC(O)C(Cl)Cl)C(=NCC(=O)O)O[Si](C)(C)C	3265.2	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,4TMS,isomer #14	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC(O)C(Cl)Cl)N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3295.7	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,4TMS,isomer #15	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC(O[Si](C)(C)C)C(Cl)Cl)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C	3031.5	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,4TMS,isomer #16	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC(O[Si](C)(C)C)C(Cl)Cl)C(=NCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3115.8	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,4TMS,isomer #17	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC(O[Si](C)(C)C)C(Cl)Cl)C(O)=NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3136.4	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,4TMS,isomer #18	C[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](CSC(O[Si](C)(C)C)C(Cl)Cl)C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3269.7	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,4TMS,isomer #19	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC(O[Si](C)(C)C)C(Cl)Cl)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3144.9	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,4TMS,isomer #2	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC(O[Si](C)(C)C)C(Cl)Cl)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3078.4	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,4TMS,isomer #20	C[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC(O[Si](C)(C)C)C(Cl)Cl)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3273.5	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,4TMS,isomer #21	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC(O[Si](C)(C)C)C(Cl)Cl)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3288.4	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,4TMS,isomer #22	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC(O)C(Cl)Cl)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3069.1	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,4TMS,isomer #23	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC(O)C(Cl)Cl)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3229.6	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,4TMS,isomer #24	C[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](CSC(O)C(Cl)Cl)C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3214.8	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,4TMS,isomer #25	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC(O)C(Cl)Cl)N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3265.2	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC(O[Si](C)(C)C)C(Cl)Cl)C(O)=NCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3155.7	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,4TMS,isomer #4	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC(O)C(Cl)Cl)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3014.1	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,4TMS,isomer #5	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC(O)C(Cl)Cl)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3102.0	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC(O)C(Cl)Cl)C(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3129.8	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,4TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CCC(=N[C@@H](CSC(O)C(Cl)Cl)C(O)=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3265.9	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,4TMS,isomer #8	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC(O[Si](C)(C)C)C(Cl)Cl)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C	3073.6	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,4TMS,isomer #9	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC(O[Si](C)(C)C)C(Cl)Cl)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3205.0	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,5TMS,isomer #1	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC(O[Si](C)(C)C)C(Cl)Cl)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3019.0	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,5TMS,isomer #10	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC(O[Si](C)(C)C)C(Cl)Cl)N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3279.9	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,5TMS,isomer #11	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC(O)C(Cl)Cl)N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3240.1	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,5TMS,isomer #12	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC(O[Si](C)(C)C)C(Cl)Cl)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3076.7	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,5TMS,isomer #13	C[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](CSC(O[Si](C)(C)C)C(Cl)Cl)C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3223.5	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,5TMS,isomer #14	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC(O[Si](C)(C)C)C(Cl)Cl)N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3238.4	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,5TMS,isomer #15	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC(O[Si](C)(C)C)C(Cl)Cl)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3225.5	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,5TMS,isomer #16	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC(O)C(Cl)Cl)N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3196.6	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,5TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC(O[Si](C)(C)C)C(Cl)Cl)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3125.4	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,5TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC(O[Si](C)(C)C)C(Cl)Cl)C(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3115.4	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,5TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CCC(=N[C@@H](CSC(O[Si](C)(C)C)C(Cl)Cl)C(O)=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3252.7	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,5TMS,isomer #5	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC(O)C(Cl)Cl)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3091.0	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,5TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H](CCC(=N[C@@H](CSC(O)C(Cl)Cl)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3227.5	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,5TMS,isomer #7	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC(O)C(Cl)Cl)N=C(CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3246.5	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,5TMS,isomer #8	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC(O[Si](C)(C)C)C(Cl)Cl)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3135.5	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,5TMS,isomer #9	C[Si](C)(C)OC(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=N[C@@H](CSC(O[Si](C)(C)C)C(Cl)Cl)C(=NCC(=O)O)O[Si](C)(C)C	3281.2	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,6TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC(O[Si](C)(C)C)C(Cl)Cl)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3102.1	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,6TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC(O[Si](C)(C)C)C(Cl)Cl)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2931.7	Standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,6TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC(O[Si](C)(C)C)C(Cl)Cl)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3743.9	Standard polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,6TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CCC(=N[C@@H](CSC(O[Si](C)(C)C)C(Cl)Cl)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3245.3	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,6TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CCC(=N[C@@H](CSC(O[Si](C)(C)C)C(Cl)Cl)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2962.0	Standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,6TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CCC(=N[C@@H](CSC(O[Si](C)(C)C)C(Cl)Cl)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3918.3	Standard polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,6TMS,isomer #3	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC(O[Si](C)(C)C)C(Cl)Cl)N=C(CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3230.4	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,6TMS,isomer #3	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC(O[Si](C)(C)C)C(Cl)Cl)N=C(CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3009.2	Standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,6TMS,isomer #3	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC(O[Si](C)(C)C)C(Cl)Cl)N=C(CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	4076.5	Standard polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,6TMS,isomer #4	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC(O)C(Cl)Cl)N=C(CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3239.5	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,6TMS,isomer #4	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC(O)C(Cl)Cl)N=C(CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3009.5	Standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,6TMS,isomer #4	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC(O)C(Cl)Cl)N=C(CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3868.0	Standard polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,6TMS,isomer #5	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC(O[Si](C)(C)C)C(Cl)Cl)N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3252.1	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,6TMS,isomer #5	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC(O[Si](C)(C)C)C(Cl)Cl)N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2998.8	Standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,6TMS,isomer #5	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC(O[Si](C)(C)C)C(Cl)Cl)N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3888.5	Standard polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,6TMS,isomer #6	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC(O[Si](C)(C)C)C(Cl)Cl)N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3195.7	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,6TMS,isomer #6	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC(O[Si](C)(C)C)C(Cl)Cl)N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3010.7	Standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,6TMS,isomer #6	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC(O[Si](C)(C)C)C(Cl)Cl)N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3936.7	Standard polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC(O)C(Cl)Cl)C(O)=NCC(=O)O	3543.5	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O)C(Cl)Cl	3552.0	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC(O)C(Cl)Cl)N=C(O)CC[C@H](N)C(=O)O	3454.2	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC(O)C(Cl)Cl)N=C(O)CC[C@H](N)C(=O)O	3573.8	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC(O)C(Cl)Cl)C(O)=NCC(=O)O	3496.3	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC(O)C(Cl)Cl)C(O)=NCC(=O)O)C(=O)O	3594.8	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC(O)C(Cl)Cl)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3599.8	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)[C@H](CSC(O)C(Cl)Cl)N=C(O)CC[C@H](N)C(=O)O	3598.0	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC(O)C(Cl)Cl)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3550.5	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC(O)C(Cl)Cl)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O	3654.1	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC(O)C(Cl)Cl)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C	3643.9	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC(O)C(Cl)Cl)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3728.1	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC(O)C(Cl)Cl)C(O)=NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3675.7	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N([C@@H](CCC(O)=N[C@@H](CSC(O)C(Cl)Cl)C(O)=NCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3786.4	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC(O[Si](C)(C)C(C)(C)C)C(Cl)Cl)C(O)=NCC(=O)O	3652.4	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC(O)C(Cl)Cl)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3617.1	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC(O)C(Cl)Cl)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C	3667.2	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC(O)C(Cl)Cl)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O	3724.4	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC(O[Si](C)(C)C(C)(C)C)C(Cl)Cl)C(O)=NCC(=O)O	3606.2	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC(O[Si](C)(C)C(C)(C)C)C(Cl)Cl)N=C(O)CC[C@H](N)C(=O)O	3602.8	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC(O[Si](C)(C)C(C)(C)C)C(Cl)Cl)N=C(O)CC[C@H](N)C(=O)O	3690.9	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC(O[Si](C)(C)C(C)(C)C)C(Cl)Cl)C(O)=NCC(=O)O)C(=O)O	3703.3	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC(O[Si](C)(C)C(C)(C)C)C(Cl)Cl)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3782.6	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC(O)C(Cl)Cl)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	3899.1	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@@H](CSC(O)C(Cl)Cl)C(O)=NCC(=O)O	4000.3	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC(O[Si](C)(C)C(C)(C)C)C(Cl)Cl)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3743.2	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC(O[Si](C)(C)C(C)(C)C)C(Cl)Cl)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C	3819.5	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC(O[Si](C)(C)C(C)(C)C)C(Cl)Cl)C(O)=NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3862.5	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)[C@H](CSC(O[Si](C)(C)C(C)(C)C)C(Cl)Cl)N=C(O)CC[C@H](N)C(=O)O	3774.0	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC(O[Si](C)(C)C(C)(C)C)C(Cl)Cl)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O	3834.1	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC(O[Si](C)(C)C(C)(C)C)C(Cl)Cl)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3905.2	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(SC[C@H](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(O)=NCC(=O)O)C(Cl)Cl	3982.9	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)[C@H](CSC(O)C(Cl)Cl)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C	3731.2	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC(O)C(Cl)Cl)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3751.2	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC(O)C(Cl)Cl)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	3838.4	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC(O)C(Cl)Cl)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3806.6	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC(O)C(Cl)Cl)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3950.2	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC(O)C(Cl)Cl)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3869.9	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC(O)C(Cl)Cl)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4010.0	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](CSC(O)C(Cl)Cl)C(O)=NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3987.3	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC(O)C(Cl)Cl)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3778.5	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC(O)C(Cl)Cl)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3857.5	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC(O[Si](C)(C)C(C)(C)C)C(Cl)Cl)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3793.0	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC(O[Si](C)(C)C(C)(C)C)C(Cl)Cl)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C	3828.3	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC(O[Si](C)(C)C(C)(C)C)C(Cl)Cl)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O	3892.0	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)[C@H](CSC(O)C(Cl)Cl)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C	3777.8	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC(O)C(Cl)Cl)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	3864.2	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC(O[Si](C)(C)C(C)(C)C)C(Cl)Cl)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3927.3	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC(O[Si](C)(C)C(C)(C)C)C(Cl)Cl)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	4067.2	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@@H](CSC(O[Si](C)(C)C(C)(C)C)C(Cl)Cl)C(O)=NCC(=O)O	4198.6	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC(O)C(Cl)Cl)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	4011.9	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@@H](CSC(O)C(Cl)Cl)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	4183.2	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC(O)C(Cl)Cl)N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4212.0	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)[C@H](CSC(O[Si](C)(C)C(C)(C)C)C(Cl)Cl)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C	3901.5	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC(O[Si](C)(C)C(C)(C)C)C(Cl)Cl)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3969.8	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC(O[Si](C)(C)C(C)(C)C)C(Cl)Cl)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4035.0	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](CSC(O[Si](C)(C)C(C)(C)C)C(Cl)Cl)C(O)=NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4197.3	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC(O[Si](C)(C)C(C)(C)C)C(Cl)Cl)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	4006.8	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC(O[Si](C)(C)C(C)(C)C)C(Cl)Cl)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3953.3	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC(O[Si](C)(C)C(C)(C)C)C(Cl)Cl)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4162.3	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC(O[Si](C)(C)C(C)(C)C)C(Cl)Cl)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4206.2	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC(O)C(Cl)Cl)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3956.1	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)[C@H](CSC(O)C(Cl)Cl)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4157.1	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](CSC(O)C(Cl)Cl)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4148.7	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC(O)C(Cl)Cl)N=C(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	4202.2	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC(O[Si](C)(C)C(C)(C)C)C(Cl)Cl)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4028.1	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)[C@H](CSC(O)C(Cl)Cl)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3916.4	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC(O)C(Cl)Cl)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3981.4	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC(O)C(Cl)Cl)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4018.3	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=N[C@@H](CSC(O)C(Cl)Cl)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4197.0	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)[C@H](CSC(O[Si](C)(C)C(C)(C)C)C(Cl)Cl)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C	3930.1	Semi standard non polar	33892256
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC(O[Si](C)(C)C(C)(C)C)C(Cl)Cl)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	4031.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - S-(2,2-Dichloro-1-hydroxy)ethyl glutathione GC-MS (Non-derivatized) - 70eV, Positive	splash10-06r6-9063000000-43bf2798906ea2327fea	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(2,2-Dichloro-1-hydroxy)ethyl glutathione GC-MS (3 TMS) - 70eV, Positive	splash10-00xr-3200092000-a62e8f43f511bc951a26	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(2,2-Dichloro-1-hydroxy)ethyl glutathione 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-(2,2-Dichloro-1-hydroxy)ethyl glutathione 10V, Positive-QTOF	splash10-03k9-2974300000-bb95efb8c8d93d5a3276	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(2,2-Dichloro-1-hydroxy)ethyl glutathione 20V, Positive-QTOF	splash10-00di-9654000000-13c490b986b2123f0ada	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(2,2-Dichloro-1-hydroxy)ethyl glutathione 40V, Positive-QTOF	splash10-0229-9640000000-55f5ba7227af04ed0e7a	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(2,2-Dichloro-1-hydroxy)ethyl glutathione 10V, Negative-QTOF	splash10-0a4r-0297200000-b10c207f55a31b055209	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(2,2-Dichloro-1-hydroxy)ethyl glutathione 20V, Negative-QTOF	splash10-076r-1693100000-fa6e3d48016679a51518	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(2,2-Dichloro-1-hydroxy)ethyl glutathione 40V, Negative-QTOF	splash10-0006-3900000000-b113b3df33d347dd9414	2015-09-15	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10128365

KEGG Compound ID

C14861

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11954070

PDB ID

Not Available

ChEBI ID

34958

Food Biomarker Ontology

Not Available

VMH ID

M02853

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Only showing the first 10 proteins. There are 19 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Glutathione S-transferase Mu 2

General function:: Involved in glutathione transferase activity
Specific function:: Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
Gene Name:: GSTM2
Uniprot ID:: P28161
Molecular weight:: 25744.395

Reactions

2,2-Dichloroacetaldehyde + Glutathione → S-(2,2-Dichloro-1-hydroxy)ethyl glutathione	details

Enzyme Details

2. Glutathione S-transferase Mu 1

General function:: Involved in glutathione transferase activity
Specific function:: Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
Gene Name:: GSTM1
Uniprot ID:: P09488
Molecular weight:: 25711.555

Reactions

2,2-Dichloroacetaldehyde + Glutathione → S-(2,2-Dichloro-1-hydroxy)ethyl glutathione	details

Enzyme Details

3. Glutathione S-transferase kappa 1

General function:: Involved in protein disulfide oxidoreductase activity
Specific function:: Significant glutathione conjugating activity is found only with the model substrate, 1-chloro-2,4-dinitrobenzene (CDNB).
Gene Name:: GSTK1
Uniprot ID:: Q9Y2Q3
Molecular weight:: 31565.605

Reactions

2,2-Dichloroacetaldehyde + Glutathione → S-(2,2-Dichloro-1-hydroxy)ethyl glutathione	details

Enzyme Details

4. Microsomal glutathione S-transferase 3

General function:: Involved in glutathione transferase activity
Specific function:: Also functions as a glutathione peroxidase.
Gene Name:: MGST3
Uniprot ID:: O14880
Molecular weight:: 16516.185

Reactions

2,2-Dichloroacetaldehyde + Glutathione → S-(2,2-Dichloro-1-hydroxy)ethyl glutathione	details

Enzyme Details

5. Glutathione S-transferase Mu 3

General function:: Involved in glutathione transferase activity
Specific function:: Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. May govern uptake and detoxification of both endogenous compounds and xenobiotics at the testis and brain blood barriers.
Gene Name:: GSTM3
Uniprot ID:: P21266
Molecular weight:: 26559.32

Reactions

2,2-Dichloroacetaldehyde + Glutathione → S-(2,2-Dichloro-1-hydroxy)ethyl glutathione	details

Enzyme Details

6. Glutathione S-transferase A1

General function:: Involved in glutathione transferase activity
Specific function:: Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
Gene Name:: GSTA1
Uniprot ID:: P08263
Molecular weight:: 25630.785

Reactions

2,2-Dichloroacetaldehyde + Glutathione → S-(2,2-Dichloro-1-hydroxy)ethyl glutathione	details

Enzyme Details

7. Microsomal glutathione S-transferase 1

General function:: Involved in glutathione transferase activity
Specific function:: Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. Has a wide substrate specificity.
Gene Name:: MGST1
Uniprot ID:: P10620
Molecular weight:: 17598.45

Reactions

2,2-Dichloroacetaldehyde + Glutathione → S-(2,2-Dichloro-1-hydroxy)ethyl glutathione	details

Enzyme Details

8. Glutathione S-transferase Mu 4

General function:: Involved in glutathione transferase activity
Specific function:: Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. Active on 1-chloro-2,4-dinitrobenzene.
Gene Name:: GSTM4
Uniprot ID:: Q03013
Molecular weight:: 25561.095

Reactions

2,2-Dichloroacetaldehyde + Glutathione → S-(2,2-Dichloro-1-hydroxy)ethyl glutathione	details

Enzyme Details

9. Glutathione S-transferase Mu 5

General function:: Involved in glutathione transferase activity
Specific function:: Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
Gene Name:: GSTM5
Uniprot ID:: P46439
Molecular weight:: 25674.455

Reactions

2,2-Dichloroacetaldehyde + Glutathione → S-(2,2-Dichloro-1-hydroxy)ethyl glutathione	details

Enzyme Details

10. Microsomal glutathione S-transferase 2

General function:: Involved in enzyme activator activity
Specific function:: Can catalyze the production of LTC4 from LTA4 and reduced glutathione. Can catalyze the conjugation of 1-chloro-2,4-dinitrobenzene with reduced glutathione.
Gene Name:: MGST2
Uniprot ID:: Q99735
Molecular weight:: 16620.4

Reactions

2,2-Dichloroacetaldehyde + Glutathione → S-(2,2-Dichloro-1-hydroxy)ethyl glutathione	details

Only showing the first 10 proteins. There are 19 proteins in total.

Show all enzymes and transporters

Showing metabocard for S-(2,2-Dichloro-1-hydroxy)ethyl glutathione (HMDB0060506)

MOL for HMDB0060506 (S-(2,2-Dichloro-1-hydroxy)ethyl glutathione)

3D MOL for HMDB0060506 (S-(2,2-Dichloro-1-hydroxy)ethyl glutathione)

3D SDF for HMDB0060506 (S-(2,2-Dichloro-1-hydroxy)ethyl glutathione)

3D-SDF for HMDB0060506 (S-(2,2-Dichloro-1-hydroxy)ethyl glutathione)

PDB for HMDB0060506 (S-(2,2-Dichloro-1-hydroxy)ethyl glutathione)

3D PDB for HMDB0060506 (S-(2,2-Dichloro-1-hydroxy)ethyl glutathione)

SMILES for HMDB0060506 (S-(2,2-Dichloro-1-hydroxy)ethyl glutathione)

INCHI for HMDB0060506 (S-(2,2-Dichloro-1-hydroxy)ethyl glutathione)

Structure for HMDB0060506 (S-(2,2-Dichloro-1-hydroxy)ethyl glutathione)

3D Structure for HMDB0060506 (S-(2,2-Dichloro-1-hydroxy)ethyl glutathione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

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