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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-17 01:25:40 UTC

Update Date

2022-03-07 03:17:46 UTC

HMDB ID

HMDB0060505

Secondary Accession Numbers

HMDB60505

Metabolite Identification

Common Name

S-(2-Chloroacetyl)glutathione

Description

S-(2-Chloroacetyl)glutathione, also known as CLCH2COSG, 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. 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. S-(2-Chloroacetyl)glutathione is a very strong basic compound (based on its pKa). S-(2-Chloroacetyl)glutathione exists in all living organisms, ranging from bacteria to humans.

Structure

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

  Mrv0541 08131209322D          

 26 25  0  0  0  0            999 V2000
    6.9533    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -1.3480    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
    7.6677    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  1  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
    5.5243   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -0.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 N   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
    6.2388   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0967    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  3  1  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 13  3  1  0  0  0  0
  6 14  1  1  0  0  0
 15  4  1  4  0  0  0
 15 11  2  0  0  0  0
  7 16  1  1  0  0  0
 16  8  2  0  0  0  0
  8 17  1  4  0  0  0
 18  9  2  0  0  0  0
 19  9  1  0  0  0  0
 20 10  2  0  0  0  0
 21 11  1  0  0  0  0
 22 12  2  0  0  0  0
 23 12  1  0  0  0  0
 24  5  1  0  0  0  0
 24 10  1  0  0  0  0
  6 25  1  1  0  0  0
  7 26  1  1  0  0  0
M  END

HMDB0060505
     RDKit          3D
S-(2-Chloroacetyl)glutathione
 42 41  0  0  0  0  0  0  0  0999 V2000
    4.7150    0.1755   -1.9632 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3952    0.9410   -0.7788 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8938    0.9941   -0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3866   -0.4276   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8964   -0.4310   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2494   -1.6503   -0.3269 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2432    0.6319   -0.0987 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528    0.6792    0.0813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9283    1.1163   -1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6543    1.0997   -0.6776 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9993    2.4124    0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9821    2.3316    1.1762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1529    3.6077    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6341    4.2033   -1.0792 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7907   -0.6422    0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4184   -1.2999    1.6230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6672   -1.1958   -0.2990 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2558   -2.4333    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6455   -3.2639   -1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4721   -2.9702   -2.2999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2604   -4.4796   -0.8363 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9964    0.3483    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7891    0.9110    1.5488 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7889   -0.8110    0.4092 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5984    0.5216   -2.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513   -0.8426   -1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7947    1.9821   -0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    1.4943   -1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6634    1.5357    0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6995   -1.0249   -1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457   -0.8366    0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6825   -2.5443   -0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.3603    0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5695    2.0519   -1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7912    0.2622   -1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7731    4.4499    0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2556    3.4859    1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3638   -0.7001    2.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5202   -3.0118    0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1779   -2.2196    0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8463   -5.1319   -0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8071   -0.6792    0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
  8 15  1  0
 15 16  1  0
 15 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  2 22  1  0
 22 23  2  0
 22 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  6
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  6 32  1  0
  8 33  1  1
  9 34  1  0
  9 35  1  0
 13 36  1  0
 13 37  1  0
 16 38  1  0
 18 39  1  0
 18 40  1  0
 21 41  1  0
 24 42  1  0
M  END

  Mrv0541 08131209322D          

 26 25  0  0  0  0            999 V2000
    6.9533    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -1.3480    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
    7.6677    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  1  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
    5.5243   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -0.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 N   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
    6.2388   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0967    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  3  1  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 13  3  1  0  0  0  0
  6 14  1  1  0  0  0
 15  4  1  4  0  0  0
 15 11  2  0  0  0  0
  7 16  1  1  0  0  0
 16  8  2  0  0  0  0
  8 17  1  4  0  0  0
 18  9  2  0  0  0  0
 19  9  1  0  0  0  0
 20 10  2  0  0  0  0
 21 11  1  0  0  0  0
 22 12  2  0  0  0  0
 23 12  1  0  0  0  0
 24  5  1  0  0  0  0
 24 10  1  0  0  0  0
  6 25  1  1  0  0  0
  7 26  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0060505

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H18ClN3O7S/c13-3-10(20)24-5-7(11(21)15-4-9(18)19)16-8(17)2-1-6(14)12(22)23/h6-7H,1-5,14H2,(H,15,21)(H,16,17)(H,18,19)(H,22,23)/t6-,7-/m0/s1

> <INCHI_KEY>
QJDRMMRBPVHMAD-BQBZGAKWSA-N

> <FORMULA>
C12H18ClN3O7S

> <MOLECULAR_WEIGHT>
383.805

> <EXACT_MASS>
383.055398342

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
35.591051216419956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.21

> <JCHEM_LOGP>
-2.881631024486895

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.6309459773955064

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7844085108860162

> <JCHEM_PKA_STRONGEST_BASIC>
9.537332726334014

> <JCHEM_POLAR_SURFACE_AREA>
182.86999999999998

> <JCHEM_REFRACTIVITY>
84.3793

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Clch2COSG

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060505
     RDKit          3D
S-(2-Chloroacetyl)glutathione
 42 41  0  0  0  0  0  0  0  0999 V2000
    4.7150    0.1755   -1.9632 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3952    0.9410   -0.7788 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8938    0.9941   -0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3866   -0.4276   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8964   -0.4310   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2494   -1.6503   -0.3269 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2432    0.6319   -0.0987 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528    0.6792    0.0813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9283    1.1163   -1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6543    1.0997   -0.6776 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9993    2.4124    0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9821    2.3316    1.1762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1529    3.6077    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6341    4.2033   -1.0792 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7907   -0.6422    0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4184   -1.2999    1.6230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6672   -1.1958   -0.2990 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2558   -2.4333    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6455   -3.2639   -1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4721   -2.9702   -2.2999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2604   -4.4796   -0.8363 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9964    0.3483    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7891    0.9110    1.5488 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7889   -0.8110    0.4092 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5984    0.5216   -2.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513   -0.8426   -1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7947    1.9821   -0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    1.4943   -1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6634    1.5357    0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6995   -1.0249   -1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457   -0.8366    0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6825   -2.5443   -0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.3603    0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5695    2.0519   -1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7912    0.2622   -1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7731    4.4499    0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2556    3.4859    1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3638   -0.7001    2.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5202   -3.0118    0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1779   -2.2196    0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8463   -5.1319   -0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8071   -0.6792    0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
  8 15  1  0
 15 16  1  0
 15 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  2 22  1  0
 22 23  2  0
 22 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  6
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  6 32  1  0
  8 33  1  1
  9 34  1  0
  9 35  1  0
 13 36  1  0
 13 37  1  0
 16 38  1  0
 18 39  1  0
 18 40  1  0
 21 41  1  0
 24 42  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  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+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  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+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  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM   25  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    8                                                       
CONECT    3   10   13                                                       
CONECT    4    9   15                                                       
CONECT    5    7   24                                                       
CONECT    6    1   12   14   25                                             
CONECT    7    5   11   16   26                                             
CONECT    8    2   16   17                                                  
CONECT    9    4   18   19                                                  
CONECT   10    3   20   24                                                  
CONECT   11    7   15   21                                                  
CONECT   12    6   22   23                                                  
CONECT   13    3                                                            
CONECT   14    6                                                            
CONECT   15    4   11                                                       
CONECT   16    7    8                                                       
CONECT   17    8                                                            
CONECT   18    9                                                            
CONECT   19    9                                                            
CONECT   20   10                                                            
CONECT   21   11                                                            
CONECT   22   12                                                            
CONECT   23   12                                                            
CONECT   24    5   10                                                       
CONECT   25    6                                                            
CONECT   26    7                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

COMPND    HMDB0060505
HETATM    1  N1  UNL     1       4.715   0.175  -1.963  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.395   0.941  -0.779  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.894   0.994  -0.605  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.387  -0.428  -0.474  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.896  -0.431  -0.288  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.249  -1.650  -0.327  1.00  0.00           O  
HETATM    7  N2  UNL     1       0.243   0.632  -0.099  1.00  0.00           N  
HETATM    8  C5  UNL     1      -1.153   0.679   0.081  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.928   1.116  -1.180  1.00  0.00           C  
HETATM   10  S1  UNL     1      -3.654   1.100  -0.678  1.00  0.00           S  
HETATM   11  C7  UNL     1      -3.999   2.412   0.440  1.00  0.00           C  
HETATM   12  O2  UNL     1      -4.982   2.332   1.176  1.00  0.00           O  
HETATM   13  C8  UNL     1      -3.153   3.608   0.540  1.00  0.00           C  
HETATM   14 CL1  UNL     1      -2.634   4.203  -1.079  1.00  0.00          CL  
HETATM   15  C9  UNL     1      -1.791  -0.642   0.439  1.00  0.00           C  
HETATM   16  O3  UNL     1      -1.418  -1.300   1.623  1.00  0.00           O  
HETATM   17  N3  UNL     1      -2.667  -1.196  -0.299  1.00  0.00           N  
HETATM   18  C10 UNL     1      -3.256  -2.433   0.051  1.00  0.00           C  
HETATM   19  C11 UNL     1      -3.646  -3.264  -1.112  1.00  0.00           C  
HETATM   20  O4  UNL     1      -3.472  -2.970  -2.300  1.00  0.00           O  
HETATM   21  O5  UNL     1      -4.260  -4.480  -0.836  1.00  0.00           O  
HETATM   22  C12 UNL     1       4.996   0.348   0.435  1.00  0.00           C  
HETATM   23  O6  UNL     1       4.789   0.911   1.549  1.00  0.00           O  
HETATM   24  O7  UNL     1       5.789  -0.811   0.409  1.00  0.00           O  
HETATM   25  H1  UNL     1       5.598   0.522  -2.409  1.00  0.00           H  
HETATM   26  H2  UNL     1       4.851  -0.843  -1.706  1.00  0.00           H  
HETATM   27  H3  UNL     1       4.795   1.982  -0.868  1.00  0.00           H  
HETATM   28  H4  UNL     1       2.444   1.494  -1.467  1.00  0.00           H  
HETATM   29  H5  UNL     1       2.663   1.536   0.347  1.00  0.00           H  
HETATM   30  H6  UNL     1       2.699  -1.025  -1.339  1.00  0.00           H  
HETATM   31  H7  UNL     1       2.846  -0.837   0.431  1.00  0.00           H  
HETATM   32  H8  UNL     1       0.682  -2.544  -0.248  1.00  0.00           H  
HETATM   33  H9  UNL     1      -1.429   1.360   0.891  1.00  0.00           H  
HETATM   34  H10 UNL     1      -1.570   2.052  -1.590  1.00  0.00           H  
HETATM   35  H11 UNL     1      -1.791   0.262  -1.895  1.00  0.00           H  
HETATM   36  H12 UNL     1      -3.773   4.450   0.953  1.00  0.00           H  
HETATM   37  H13 UNL     1      -2.256   3.486   1.170  1.00  0.00           H  
HETATM   38  H14 UNL     1      -1.364  -0.700   2.446  1.00  0.00           H  
HETATM   39  H15 UNL     1      -2.520  -3.012   0.649  1.00  0.00           H  
HETATM   40  H16 UNL     1      -4.178  -2.220   0.652  1.00  0.00           H  
HETATM   41  H17 UNL     1      -3.846  -5.132  -0.184  1.00  0.00           H  
HETATM   42  H18 UNL     1       6.807  -0.679   0.437  1.00  0.00           H  
CONECT    1    2   25   26
CONECT    2    3   22   27
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6    7    7
CONECT    6   32
CONECT    7    8
CONECT    8    9   15   33
CONECT    9   10   34   35
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   36   37
CONECT   15   16   17   17
CONECT   16   38
CONECT   17   18
CONECT   18   19   39   40
CONECT   19   20   20   21
CONECT   21   41
CONECT   22   23   23   24
CONECT   24   42
END

HMDB0060505
     RDKit          3D
S-(2-Chloroacetyl)glutathione
 42 41  0  0  0  0  0  0  0  0999 V2000
    4.7150    0.1755   -1.9632 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3952    0.9410   -0.7788 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8938    0.9941   -0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3866   -0.4276   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8964   -0.4310   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2494   -1.6503   -0.3269 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2432    0.6319   -0.0987 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528    0.6792    0.0813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9283    1.1163   -1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6543    1.0997   -0.6776 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9993    2.4124    0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9821    2.3316    1.1762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1529    3.6077    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6341    4.2033   -1.0792 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7907   -0.6422    0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4184   -1.2999    1.6230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6672   -1.1958   -0.2990 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2558   -2.4333    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6455   -3.2639   -1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4721   -2.9702   -2.2999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2604   -4.4796   -0.8363 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9964    0.3483    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7891    0.9110    1.5488 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7889   -0.8110    0.4092 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5984    0.5216   -2.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513   -0.8426   -1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7947    1.9821   -0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    1.4943   -1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6634    1.5357    0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6995   -1.0249   -1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457   -0.8366    0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6825   -2.5443   -0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.3603    0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5695    2.0519   -1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7912    0.2622   -1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7731    4.4499    0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2556    3.4859    1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3638   -0.7001    2.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5202   -3.0118    0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1779   -2.2196    0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8463   -5.1319   -0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8071   -0.6792    0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
  8 15  1  0
 15 16  1  0
 15 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  2 22  1  0
 22 23  2  0
 22 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  6
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  6 32  1  0
  8 33  1  1
  9 34  1  0
  9 35  1  0
 13 36  1  0
 13 37  1  0
 16 38  1  0
 18 39  1  0
 18 40  1  0
 21 41  1  0
 24 42  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
CLCH2COSG	HMDB
2-Chloroacetylglutathione	HMDB

Chemical Formula

C₁₂H₁₈ClN₃O₇S

Average Molecular Weight

383.805

Monoisotopic Molecular Weight

383.055398342

IUPAC Name

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

Traditional Name

Clch2COSG

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C12H18ClN3O7S/c13-3-10(20)24-5-7(11(21)15-4-9(18)19)16-8(17)2-1-6(14)12(22)23/h6-7H,1-5,14H2,(H,15,21)(H,16,17)(H,18,19)(H,22,23)/t6-,7-/m0/s1

InChI Key

QJDRMMRBPVHMAD-BQBZGAKWSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

peptide (CHEBI:34959 )

Ontology

Not Available

Exogenous (HMDB: HMDB0060505)

Process

Not Available

Role

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	0.26 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-2.9	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	1.78	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	182.87 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	84.38 m³·mol⁻¹	ChemAxon
Polarizability	35.59 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	178.981	30932474
DeepCCS	[M-H]-	176.623	30932474
DeepCCS	[M-2H]-	210.239	30932474
DeepCCS	[M+Na]+	185.467	30932474
AllCCS	[M+H]+	178.5	32859911
AllCCS	[M+H-H2O]+	176.3	32859911
AllCCS	[M+NH4]+	180.6	32859911
AllCCS	[M+Na]+	181.2	32859911
AllCCS	[M-H]-	177.4	32859911
AllCCS	[M+Na-2H]-	177.9	32859911
AllCCS	[M+HCOO]-	178.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
S-(2-Chloroacetyl)glutathione	[H][C@](N)(CCC(O)=N[C@@]([H])(CSC(=O)CCl)C(O)=NCC(O)=O)C(O)=O	4158.9	Standard polar	33892256
S-(2-Chloroacetyl)glutathione	[H][C@](N)(CCC(O)=N[C@@]([H])(CSC(=O)CCl)C(O)=NCC(O)=O)C(O)=O	2727.9	Standard non polar	33892256
S-(2-Chloroacetyl)glutathione	[H][C@](N)(CCC(O)=N[C@@]([H])(CSC(=O)CCl)C(O)=NCC(O)=O)C(O)=O	3355.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
S-(2-Chloroacetyl)glutathione,1TMS,isomer #1	C[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC(=O)CCl)C(O)=NCC(=O)O	3159.6	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,1TMS,isomer #2	C[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC(=O)CCl)N=C(O)CC[C@H](N)C(=O)O	3110.5	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,1TMS,isomer #3	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC(=O)CCl)N=C(O)CC[C@H](N)C(=O)O	3154.0	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,1TMS,isomer #4	C[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC(=O)CCl)C(O)=NCC(=O)O	3106.2	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,1TMS,isomer #5	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC(=O)CCl)C(O)=NCC(=O)O)C(=O)O	3225.3	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC(=O)CCl)C(O)=NCC(=O)O)O[Si](C)(C)C	3028.6	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,2TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC(=O)CCl)C(O)=NCC(=O)O)C(=O)O[Si](C)(C)C	3091.8	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,2TMS,isomer #11	C[Si](C)(C)N([C@@H](CCC(O)=N[C@@H](CSC(=O)CCl)C(O)=NCC(=O)O)C(=O)O)[Si](C)(C)C	3269.3	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,2TMS,isomer #2	C[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC(=O)CCl)C(=NCC(=O)O)O[Si](C)(C)C	3062.4	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,2TMS,isomer #3	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC(=O)CCl)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C	3075.0	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,2TMS,isomer #4	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC(=O)CCl)C(O)=NCC(=O)O)O[Si](C)(C)C)C(=O)O	3133.1	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,2TMS,isomer #5	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC(=O)CCl)N=C(O)CC[C@H](N)C(=O)O	3025.5	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC(=O)CCl)C(=NCC(=O)O)O[Si](C)(C)C	3000.5	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,2TMS,isomer #7	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC(=O)CCl)C(=NCC(=O)O)O[Si](C)(C)C)C(=O)O	3115.6	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,2TMS,isomer #8	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC(=O)CCl)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C	3032.8	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,2TMS,isomer #9	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC(=O)CCl)C(O)=NCC(=O)O[Si](C)(C)C)C(=O)O	3139.2	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,3TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC(=O)CCl)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	2991.9	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,3TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC(=O)CCl)C(=NCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3037.8	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,3TMS,isomer #11	C[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC(=O)CCl)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3180.7	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,3TMS,isomer #12	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC(=O)CCl)C(O)=NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3063.0	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,3TMS,isomer #13	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC(=O)CCl)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3202.1	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,3TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](CSC(=O)CCl)C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3177.1	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,3TMS,isomer #2	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC(=O)CCl)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3007.3	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,3TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC(=O)CCl)C(O)=NCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3061.6	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,3TMS,isomer #4	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC(=O)CCl)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C	2997.7	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,3TMS,isomer #5	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC(=O)CCl)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3100.4	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC(=O)CCl)C(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3101.8	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,3TMS,isomer #7	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)CCl)C(O)=NCC(=O)O	3200.9	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,3TMS,isomer #8	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC(=O)CCl)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C	2955.6	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC(=O)CCl)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3053.6	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,4TMS,isomer #1	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC(=O)CCl)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2949.2	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,4TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](CSC(=O)CCl)C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3142.1	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,4TMS,isomer #11	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC(=O)CCl)N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3165.6	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,4TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC(=O)CCl)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3044.3	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC(=O)CCl)C(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3047.4	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CCC(=N[C@@H](CSC(=O)CCl)C(O)=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3168.6	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,4TMS,isomer #5	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC(=O)CCl)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3056.1	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,4TMS,isomer #6	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)CCl)C(=NCC(=O)O)O[Si](C)(C)C	3191.5	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,4TMS,isomer #7	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC(=O)CCl)N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3201.5	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,4TMS,isomer #8	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC(=O)CCl)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2996.8	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,4TMS,isomer #9	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC(=O)CCl)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3158.4	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,5TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC(=O)CCl)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	3016.4	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,5TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC(=O)CCl)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	2854.1	Standard non polar	33892256
S-(2-Chloroacetyl)glutathione,5TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC(=O)CCl)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	3873.9	Standard polar	33892256
S-(2-Chloroacetyl)glutathione,5TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CCC(=N[C@@H](CSC(=O)CCl)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3149.3	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,5TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CCC(=N[C@@H](CSC(=O)CCl)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2875.4	Standard non polar	33892256
S-(2-Chloroacetyl)glutathione,5TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CCC(=N[C@@H](CSC(=O)CCl)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4068.8	Standard polar	33892256
S-(2-Chloroacetyl)glutathione,5TMS,isomer #3	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC(=O)CCl)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	3154.8	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,5TMS,isomer #3	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC(=O)CCl)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	2922.2	Standard non polar	33892256
S-(2-Chloroacetyl)glutathione,5TMS,isomer #3	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC(=O)CCl)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	4226.7	Standard polar	33892256
S-(2-Chloroacetyl)glutathione,5TMS,isomer #4	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC(=O)CCl)N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3159.4	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,5TMS,isomer #4	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC(=O)CCl)N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2928.3	Standard non polar	33892256
S-(2-Chloroacetyl)glutathione,5TMS,isomer #4	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC(=O)CCl)N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	4029.9	Standard polar	33892256
S-(2-Chloroacetyl)glutathione,5TMS,isomer #5	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC(=O)CCl)N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3111.2	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,5TMS,isomer #5	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC(=O)CCl)N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2929.2	Standard non polar	33892256
S-(2-Chloroacetyl)glutathione,5TMS,isomer #5	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC(=O)CCl)N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4082.2	Standard polar	33892256
S-(2-Chloroacetyl)glutathione,6TMS,isomer #1	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC(=O)CCl)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	3140.4	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,6TMS,isomer #1	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC(=O)CCl)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	2936.5	Standard non polar	33892256
S-(2-Chloroacetyl)glutathione,6TMS,isomer #1	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC(=O)CCl)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	3677.8	Standard polar	33892256
S-(2-Chloroacetyl)glutathione,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC(=O)CCl)C(O)=NCC(=O)O	3325.2	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC(=O)CCl)N=C(O)CC[C@H](N)C(=O)O	3275.0	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC(=O)CCl)N=C(O)CC[C@H](N)C(=O)O	3369.0	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC(=O)CCl)C(O)=NCC(=O)O	3311.7	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC(=O)CCl)C(O)=NCC(=O)O)C(=O)O	3406.7	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC(=O)CCl)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3429.8	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC(=O)CCl)C(O)=NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3517.3	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N([C@@H](CCC(O)=N[C@@H](CSC(=O)CCl)C(O)=NCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3630.4	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC(=O)CCl)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3461.6	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC(=O)CCl)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C	3495.6	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC(=O)CCl)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O	3538.9	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)[C@H](CSC(=O)CCl)N=C(O)CC[C@H](N)C(=O)O	3454.9	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC(=O)CCl)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3409.1	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC(=O)CCl)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O	3505.6	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC(=O)CCl)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C	3494.7	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC(=O)CCl)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3574.3	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC(=O)CCl)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3624.2	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC(=O)CCl)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3671.8	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC(=O)CCl)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3823.3	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC(=O)CCl)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3736.2	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC(=O)CCl)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3888.2	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](CSC(=O)CCl)C(O)=NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3846.5	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC(=O)CCl)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3650.4	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC(=O)CCl)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3691.5	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)[C@H](CSC(=O)CCl)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C	3652.8	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC(=O)CCl)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	3705.8	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC(=O)CCl)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	3737.9	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,3TBDMS,isomer #7	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)CCl)C(O)=NCC(=O)O	3848.1	Semi standard non polar	33892256
S-(2-Chloroacetyl)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)CCl)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C	3618.6	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC(=O)CCl)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	3713.7	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)[C@H](CSC(=O)CCl)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3794.5	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](CSC(=O)CCl)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	4028.1	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC(=O)CCl)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	4072.9	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC(=O)CCl)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	3849.8	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC(=O)CCl)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	3884.5	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=N[C@@H](CSC(=O)CCl)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	4052.2	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC(=O)CCl)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	3887.3	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,4TBDMS,isomer #6	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)CCl)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	4053.7	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC(=O)CCl)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	4076.6	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC(=O)CCl)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	3848.3	Semi standard non polar	33892256
S-(2-Chloroacetyl)glutathione,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)[C@H](CSC(=O)CCl)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4049.4	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-Chloroacetyl)glutathione GC-MS (Non-derivatized) - 70eV, Positive	splash10-06to-9056000000-e7204464e6c6092cab3f	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(2-Chloroacetyl)glutathione GC-MS (4 TMS) - 70eV, Positive	splash10-0a4i-6311579000-02bd052633dfabde0920	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(2-Chloroacetyl)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-Chloroacetyl)glutathione 10V, Positive-QTOF	splash10-0g5i-2169000000-11a0e36c5f0671ed6e93	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(2-Chloroacetyl)glutathione 20V, Positive-QTOF	splash10-00di-9482000000-d1fb0f31b32225ad4b6a	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(2-Chloroacetyl)glutathione 40V, Positive-QTOF	splash10-00di-9530000000-28a6a9bced4114274e03	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(2-Chloroacetyl)glutathione 10V, Negative-QTOF	splash10-06s9-1149000000-7e513b4ef6b3ce666573	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(2-Chloroacetyl)glutathione 20V, Negative-QTOF	splash10-00di-6359000000-8ba33f3d1794e3f3eb19	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(2-Chloroacetyl)glutathione 40V, Negative-QTOF	splash10-05fv-9710000000-c13eb3d9c6fcef81715a	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(2-Chloroacetyl)glutathione 10V, Positive-QTOF	splash10-001i-0029000000-395ec87de6a307bcc7eb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(2-Chloroacetyl)glutathione 20V, Positive-QTOF	splash10-001r-2892000000-6d5a28aeda438fdf8506	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(2-Chloroacetyl)glutathione 40V, Positive-QTOF	splash10-000i-9510000000-e8d055a032d1133bd12e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(2-Chloroacetyl)glutathione 10V, Negative-QTOF	splash10-001i-1109000000-63195189b791d6697755	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(2-Chloroacetyl)glutathione 20V, Negative-QTOF	splash10-052s-2692000000-2b57f38867ec57131abe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(2-Chloroacetyl)glutathione 40V, Negative-QTOF	splash10-052f-6900000000-2d78da7f72b51d5fe6a1	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

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

143757

KEGG Compound ID

C14864

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163913

PDB ID

Not Available

ChEBI ID

34959

Food Biomarker Ontology

Not Available

VMH ID

M02854

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

Chloroacetyl chloride + Glutathione → S-(2-Chloroacetyl)glutathione + Hydrochloric acid	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

Chloroacetyl chloride + Glutathione → S-(2-Chloroacetyl)glutathione + Hydrochloric acid	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

Chloroacetyl chloride + Glutathione → S-(2-Chloroacetyl)glutathione + Hydrochloric acid	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

Chloroacetyl chloride + Glutathione → S-(2-Chloroacetyl)glutathione + Hydrochloric acid	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

Chloroacetyl chloride + Glutathione → S-(2-Chloroacetyl)glutathione + Hydrochloric acid	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

Chloroacetyl chloride + Glutathione → S-(2-Chloroacetyl)glutathione + Hydrochloric acid	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

Chloroacetyl chloride + Glutathione → S-(2-Chloroacetyl)glutathione + Hydrochloric acid	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

Chloroacetyl chloride + Glutathione → S-(2-Chloroacetyl)glutathione + Hydrochloric acid	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

Chloroacetyl chloride + Glutathione → S-(2-Chloroacetyl)glutathione + Hydrochloric acid	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

Chloroacetyl chloride + Glutathione → S-(2-Chloroacetyl)glutathione + Hydrochloric acid	details

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

Show all enzymes and transporters

Showing metabocard for S-(2-Chloroacetyl)glutathione (HMDB0060505)

MOL for HMDB0060505 (S-(2-Chloroacetyl)glutathione)

3D MOL for HMDB0060505 (S-(2-Chloroacetyl)glutathione)

3D SDF for HMDB0060505 (S-(2-Chloroacetyl)glutathione)

3D-SDF for HMDB0060505 (S-(2-Chloroacetyl)glutathione)

PDB for HMDB0060505 (S-(2-Chloroacetyl)glutathione)

3D PDB for HMDB0060505 (S-(2-Chloroacetyl)glutathione)

SMILES for HMDB0060505 (S-(2-Chloroacetyl)glutathione)

INCHI for HMDB0060505 (S-(2-Chloroacetyl)glutathione)

Structure for HMDB0060505 (S-(2-Chloroacetyl)glutathione)

3D Structure for HMDB0060505 (S-(2-Chloroacetyl)glutathione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

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