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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-02-24 01:29:43 UTC

Update Date

2022-03-07 03:17:50 UTC

HMDB ID

HMDB0062198

Secondary Accession Numbers

HMDB62198

Metabolite Identification

Common Name

2-S-glutathionyl acetate

Description

(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(carboxymethyl)sulfanyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid, also known as S-(carboxymethyl)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 (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(carboxymethyl)sulfanyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid is a very strong basic compound (based on its pKa).

Structure

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


  Mrv1652302241702292D          

 26 25  0  0  1  0            999 V2000
   -0.3829   -2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0974   -2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4750   -2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  4  0  0  0
  6  8  2  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END

HMDB0062198
     RDKit          3D
2-S-glutathionyl acetate
 43 42  0  0  0  0  0  0  0  0999 V2000
    4.7652    1.6369   -1.1274 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9217    0.9786    0.1561 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5831    0.7143    0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7025   -0.1695   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114   -0.3722    0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4076   -0.9532    1.8689 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199   -0.0263    0.0805 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826   -0.1937    0.6958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7518    1.0835    0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4100    0.9890    1.2365 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2354    2.5796    0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4892    2.7996   -0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5686    2.3974   -0.9882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5847    3.4304   -1.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6455   -1.3519    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394   -2.5993    0.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7667   -1.2342   -0.5765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4206   -2.3538   -1.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7469   -3.3620   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4530   -3.1674    1.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3866   -4.5262   -0.6193 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7704   -0.2149    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0227   -0.9202    1.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3316   -0.6215   -1.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0191    2.3372   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6798    1.9541   -1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4230    1.7449    0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6824    0.2297    1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0764    1.6860    0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100    0.4105   -1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887   -1.0976   -0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0566   -0.7194    2.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9134   -0.4158    1.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2041    1.8825    1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515    1.3480   -0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295    3.4244    1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2055    2.5747    1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7041    4.3846   -1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4967   -2.9636   -0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6470   -2.8188   -1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3016   -2.0269   -1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1049   -4.9261   -0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6673   -1.5514   -1.3227 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
 12 13  2  0
 12 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  1
  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
 11 36  1  0
 11 37  1  0
 14 38  1  0
 16 39  1  0
 18 40  1  0
 18 41  1  0
 21 42  1  0
 24 43  1  0
M  END


  Mrv1652302241702292D          

 26 25  0  0  1  0            999 V2000
   -0.3829   -2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0974   -2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4750   -2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  4  0  0  0
  6  8  2  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062198

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H19N3O8S/c13-6(12(22)23)1-2-8(16)15-7(4-24-5-10(19)20)11(21)14-3-9(17)18/h6-7H,1-5,13H2,(H,14,21)(H,15,16)(H,17,18)(H,19,20)(H,22,23)/t6-,7-/m0/s1

> <INCHI_KEY>
WBINJBFJLWYSJZ-BQBZGAKWSA-N

> <FORMULA>
C12H19N3O8S

> <MOLECULAR_WEIGHT>
365.36

> <EXACT_MASS>
365.089285758

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.67819099262544

> <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-[(carboxymethyl)sulfanyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <ALOGPS_LOGP>
-2.97

> <JCHEM_LOGP>
-3.9028936999381525

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1253902240329805

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8778924977457425

> <JCHEM_PKA_STRONGEST_BASIC>
9.536131420186496

> <JCHEM_POLAR_SURFACE_AREA>
203.09999999999997

> <JCHEM_REFRACTIVITY>
81.04149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-S-glutathionyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062198
     RDKit          3D
2-S-glutathionyl acetate
 43 42  0  0  0  0  0  0  0  0999 V2000
    4.7652    1.6369   -1.1274 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9217    0.9786    0.1561 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5831    0.7143    0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7025   -0.1695   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114   -0.3722    0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4076   -0.9532    1.8689 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199   -0.0263    0.0805 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826   -0.1937    0.6958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7518    1.0835    0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4100    0.9890    1.2365 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2354    2.5796    0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4892    2.7996   -0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5686    2.3974   -0.9882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5847    3.4304   -1.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6455   -1.3519    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394   -2.5993    0.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7667   -1.2342   -0.5765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4206   -2.3538   -1.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7469   -3.3620   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4530   -3.1674    1.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3866   -4.5262   -0.6193 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7704   -0.2149    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0227   -0.9202    1.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3316   -0.6215   -1.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0191    2.3372   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6798    1.9541   -1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4230    1.7449    0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6824    0.2297    1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0764    1.6860    0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100    0.4105   -1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887   -1.0976   -0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0566   -0.7194    2.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9134   -0.4158    1.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2041    1.8825    1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515    1.3480   -0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295    3.4244    1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2055    2.5747    1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7041    4.3846   -1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4967   -2.9636   -0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6470   -2.8188   -1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3016   -2.0269   -1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1049   -4.9261   -0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6673   -1.5514   -1.3227 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
 12 13  2  0
 12 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  1
  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
 11 36  1  0
 11 37  1  0
 14 38  1  0
 16 39  1  0
 18 40  1  0
 18 41  1  0
 21 42  1  0
 24 43  1  0
M  END

HEADER    PROTEIN                                 24-FEB-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-17         0                                  
HETATM    1  H   UNK     0      -0.715  -4.207   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -2.048  -3.437   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.048  -4.977   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -0.715  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.619  -3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.953  -2.667   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.953  -1.127   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       3.286  -3.437   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0       4.620  -4.207   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0       5.954  -3.437   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0       7.287  -2.667   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0       8.621  -3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.955  -2.667   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.288  -3.437   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       9.955  -1.127   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.620  -1.127   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.954  -0.357   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       3.286  -0.357   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       3.286   1.183   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.953   1.953   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.619   1.183   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.953   3.493   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.382  -2.667   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.716  -3.437   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -3.382  -1.127   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   24                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11   17                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    9   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    2   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

COMPND    HMDB0062198
HETATM    1  N1  UNL     1       4.765   1.637  -1.127  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.922   0.979   0.156  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.583   0.714   0.770  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.702  -0.169  -0.075  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.411  -0.372   0.614  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.408  -0.953   1.869  1.00  0.00           O  
HETATM    7  N2  UNL     1       0.320  -0.026   0.081  1.00  0.00           N  
HETATM    8  C5  UNL     1      -0.983  -0.194   0.696  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.752   1.084   0.500  1.00  0.00           C  
HETATM   10  S1  UNL     1      -3.410   0.989   1.237  1.00  0.00           S  
HETATM   11  C7  UNL     1      -4.235   2.580   0.937  1.00  0.00           C  
HETATM   12  C8  UNL     1      -4.489   2.800  -0.502  1.00  0.00           C  
HETATM   13  O2  UNL     1      -5.569   2.397  -0.988  1.00  0.00           O  
HETATM   14  O3  UNL     1      -3.585   3.430  -1.331  1.00  0.00           O  
HETATM   15  C9  UNL     1      -1.645  -1.352   0.045  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.039  -2.599   0.107  1.00  0.00           O  
HETATM   17  N3  UNL     1      -2.767  -1.234  -0.576  1.00  0.00           N  
HETATM   18  C10 UNL     1      -3.421  -2.354  -1.213  1.00  0.00           C  
HETATM   19  C11 UNL     1      -3.747  -3.362  -0.198  1.00  0.00           C  
HETATM   20  O5  UNL     1      -3.453  -3.167   1.003  1.00  0.00           O  
HETATM   21  O6  UNL     1      -4.387  -4.526  -0.619  1.00  0.00           O  
HETATM   22  C12 UNL     1       5.770  -0.215   0.053  1.00  0.00           C  
HETATM   23  O7  UNL     1       6.023  -0.920   1.062  1.00  0.00           O  
HETATM   24  O8  UNL     1       6.332  -0.621  -1.150  1.00  0.00           O  
HETATM   25  H1  UNL     1       4.019   2.337  -1.139  1.00  0.00           H  
HETATM   26  H2  UNL     1       5.680   1.954  -1.518  1.00  0.00           H  
HETATM   27  H3  UNL     1       5.423   1.745   0.819  1.00  0.00           H  
HETATM   28  H4  UNL     1       3.682   0.230   1.764  1.00  0.00           H  
HETATM   29  H5  UNL     1       3.076   1.686   0.939  1.00  0.00           H  
HETATM   30  H6  UNL     1       2.510   0.410  -1.021  1.00  0.00           H  
HETATM   31  H7  UNL     1       3.189  -1.098  -0.388  1.00  0.00           H  
HETATM   32  H8  UNL     1       2.057  -0.719   2.593  1.00  0.00           H  
HETATM   33  H9  UNL     1      -0.913  -0.416   1.774  1.00  0.00           H  
HETATM   34  H10 UNL     1      -1.204   1.882   1.045  1.00  0.00           H  
HETATM   35  H11 UNL     1      -1.851   1.348  -0.562  1.00  0.00           H  
HETATM   36  H12 UNL     1      -3.630   3.424   1.354  1.00  0.00           H  
HETATM   37  H13 UNL     1      -5.205   2.575   1.505  1.00  0.00           H  
HETATM   38  H14 UNL     1      -3.704   4.385  -1.645  1.00  0.00           H  
HETATM   39  H15 UNL     1      -0.497  -2.964  -0.645  1.00  0.00           H  
HETATM   40  H16 UNL     1      -2.647  -2.819  -1.893  1.00  0.00           H  
HETATM   41  H17 UNL     1      -4.302  -2.027  -1.793  1.00  0.00           H  
HETATM   42  H18 UNL     1      -5.105  -4.926  -0.023  1.00  0.00           H  
HETATM   43  H19 UNL     1       6.667  -1.551  -1.323  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   36   37
CONECT   12   13   13   14
CONECT   14   38
CONECT   15   16   17   17
CONECT   16   39
CONECT   17   18
CONECT   18   19   40   41
CONECT   19   20   20   21
CONECT   21   42
CONECT   22   23   23   24
CONECT   24   43
END

HMDB0062198
     RDKit          3D
2-S-glutathionyl acetate
 43 42  0  0  0  0  0  0  0  0999 V2000
    4.7652    1.6369   -1.1274 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9217    0.9786    0.1561 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5831    0.7143    0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7025   -0.1695   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114   -0.3722    0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4076   -0.9532    1.8689 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199   -0.0263    0.0805 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826   -0.1937    0.6958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7518    1.0835    0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4100    0.9890    1.2365 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2354    2.5796    0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4892    2.7996   -0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5686    2.3974   -0.9882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5847    3.4304   -1.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6455   -1.3519    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394   -2.5993    0.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7667   -1.2342   -0.5765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4206   -2.3538   -1.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7469   -3.3620   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4530   -3.1674    1.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3866   -4.5262   -0.6193 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7704   -0.2149    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0227   -0.9202    1.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3316   -0.6215   -1.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0191    2.3372   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6798    1.9541   -1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4230    1.7449    0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6824    0.2297    1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0764    1.6860    0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100    0.4105   -1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887   -1.0976   -0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0566   -0.7194    2.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9134   -0.4158    1.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2041    1.8825    1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515    1.3480   -0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295    3.4244    1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2055    2.5747    1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7041    4.3846   -1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4967   -2.9636   -0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6470   -2.8188   -1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3016   -2.0269   -1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1049   -4.9261   -0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6673   -1.5514   -1.3227 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
 12 13  2  0
 12 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  1
  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
 11 36  1  0
 11 37  1  0
 14 38  1  0
 16 39  1  0
 18 40  1  0
 18 41  1  0
 21 42  1  0
 24 43  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
S-(Carboxymethyl)glutathione	Kegg
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(carboxymethyl)sulfanyl]ethyl]-C-hydroxycarbonimidoyl}butanoate	Generator
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(carboxymethyl)sulphanyl]ethyl]-C-hydroxycarbonimidoyl}butanoate	Generator
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(carboxymethyl)sulphanyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid	Generator
2-S-Glutathionyl acetic acid	Generator

Chemical Formula

C₁₂H₁₉N₃O₈S

Average Molecular Weight

365.36

Monoisotopic Molecular Weight

365.089285758

IUPAC Name

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

Traditional Name

2-S-glutathionyl acetate

CAS Registry Number

10463-61-3

SMILES

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

InChI Identifier

InChI=1S/C12H19N3O8S/c13-6(12(22)23)1-2-8(16)15-7(4-24-5-10(19)20)11(21)14-3-9(17)18/h6-7H,1-5,13H2,(H,14,21)(H,15,16)(H,17,18)(H,19,20)(H,22,23)/t6-,7-/m0/s1

InChI Key

WBINJBFJLWYSJZ-BQBZGAKWSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

peptide (CHEBI:34302 )

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	2.87 g/l	ALOGPS
LogP	-3.23	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-3	ALOGPS
logP	-3.9	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	1.88	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	203.1 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	81.04 m³·mol⁻¹	ChemAxon
Polarizability	33.68 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]+	177.361	30932474
DeepCCS	[M-H]-	175.003	30932474
DeepCCS	[M-2H]-	208.65	30932474
DeepCCS	[M+Na]+	183.878	30932474
AllCCS	[M+H]+	176.6	32859911
AllCCS	[M+H-H2O]+	174.2	32859911
AllCCS	[M+NH4]+	178.7	32859911
AllCCS	[M+Na]+	179.4	32859911
AllCCS	[M-H]-	175.9	32859911
AllCCS	[M+Na-2H]-	176.1	32859911
AllCCS	[M+HCOO]-	176.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-S-glutathionyl acetate	[H][C@](N)(CCC(O)=N[C@@]([H])(CSCC(O)=O)C(O)=NCC(O)=O)C(O)=O	4307.2	Standard polar	33892256
2-S-glutathionyl acetate	[H][C@](N)(CCC(O)=N[C@@]([H])(CSCC(O)=O)C(O)=NCC(O)=O)C(O)=O	2712.8	Standard non polar	33892256
2-S-glutathionyl acetate	[H][C@](N)(CCC(O)=N[C@@]([H])(CSCC(O)=O)C(O)=NCC(O)=O)C(O)=O	3415.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-S-glutathionyl acetate,1TMS,isomer #1	C[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSCC(=O)O)C(O)=NCC(=O)O	3204.7	Semi standard non polar	33892256
2-S-glutathionyl acetate,1TMS,isomer #2	C[Si](C)(C)OC(=O)CSC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O	3185.0	Semi standard non polar	33892256
2-S-glutathionyl acetate,1TMS,isomer #3	C[Si](C)(C)OC(=NCC(=O)O)[C@H](CSCC(=O)O)N=C(O)CC[C@H](N)C(=O)O	3175.0	Semi standard non polar	33892256
2-S-glutathionyl acetate,1TMS,isomer #4	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSCC(=O)O)N=C(O)CC[C@H](N)C(=O)O	3193.9	Semi standard non polar	33892256
2-S-glutathionyl acetate,1TMS,isomer #5	C[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSCC(=O)O)C(O)=NCC(=O)O	3156.2	Semi standard non polar	33892256
2-S-glutathionyl acetate,1TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCC(=O)O)C(O)=NCC(=O)O)C(=O)O	3271.7	Semi standard non polar	33892256
2-S-glutathionyl acetate,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSCC(=O)O)C(O)=NCC(=O)O)O[Si](C)(C)C	3090.1	Semi standard non polar	33892256
2-S-glutathionyl acetate,2TMS,isomer #10	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSCC(=O)O)N=C(O)CC[C@H](N)C(=O)O	3090.5	Semi standard non polar	33892256
2-S-glutathionyl acetate,2TMS,isomer #11	C[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSCC(=O)O)C(=NCC(=O)O)O[Si](C)(C)C	3059.6	Semi standard non polar	33892256
2-S-glutathionyl acetate,2TMS,isomer #12	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCC(=O)O)C(=NCC(=O)O)O[Si](C)(C)C)C(=O)O	3199.5	Semi standard non polar	33892256
2-S-glutathionyl acetate,2TMS,isomer #13	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSCC(=O)O)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C	3079.9	Semi standard non polar	33892256
2-S-glutathionyl acetate,2TMS,isomer #14	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCC(=O)O)C(O)=NCC(=O)O[Si](C)(C)C)C(=O)O	3204.5	Semi standard non polar	33892256
2-S-glutathionyl acetate,2TMS,isomer #15	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCC(=O)O)C(O)=NCC(=O)O)C(=O)O[Si](C)(C)C	3172.1	Semi standard non polar	33892256
2-S-glutathionyl acetate,2TMS,isomer #16	C[Si](C)(C)N([C@@H](CCC(O)=N[C@@H](CSCC(=O)O)C(O)=NCC(=O)O)C(=O)O)[Si](C)(C)C	3349.1	Semi standard non polar	33892256
2-S-glutathionyl acetate,2TMS,isomer #2	C[Si](C)(C)OC(=O)CSC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O	3102.2	Semi standard non polar	33892256
2-S-glutathionyl acetate,2TMS,isomer #3	C[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSCC(=O)O)C(=NCC(=O)O)O[Si](C)(C)C	3126.2	Semi standard non polar	33892256
2-S-glutathionyl acetate,2TMS,isomer #4	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSCC(=O)O)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C	3132.7	Semi standard non polar	33892256
2-S-glutathionyl acetate,2TMS,isomer #5	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCC(=O)O)C(O)=NCC(=O)O)O[Si](C)(C)C)C(=O)O	3217.6	Semi standard non polar	33892256
2-S-glutathionyl acetate,2TMS,isomer #6	C[Si](C)(C)OC(=O)CSC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O	3051.6	Semi standard non polar	33892256
2-S-glutathionyl acetate,2TMS,isomer #7	C[Si](C)(C)OC(=O)CSC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C	3068.3	Semi standard non polar	33892256
2-S-glutathionyl acetate,2TMS,isomer #8	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSCC(=O)O[Si](C)(C)C)N=C(O)CC[C@H](N)C(=O)O	3110.5	Semi standard non polar	33892256
2-S-glutathionyl acetate,2TMS,isomer #9	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCC(=O)O[Si](C)(C)C)C(O)=NCC(=O)O)C(=O)O	3175.6	Semi standard non polar	33892256
2-S-glutathionyl acetate,3TMS,isomer #1	C[Si](C)(C)OC(=O)CSC[C@H](N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O	3019.7	Semi standard non polar	33892256
2-S-glutathionyl acetate,3TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCC(=O)O)C(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3152.5	Semi standard non polar	33892256
2-S-glutathionyl acetate,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](CSCC(=O)O)C(O)=NCC(=O)O	3276.9	Semi standard non polar	33892256
2-S-glutathionyl acetate,3TMS,isomer #12	C[Si](C)(C)OC(=O)CSC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	2993.0	Semi standard non polar	33892256
2-S-glutathionyl acetate,3TMS,isomer #13	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSCC(=O)O[Si](C)(C)C)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C	3020.8	Semi standard non polar	33892256
2-S-glutathionyl acetate,3TMS,isomer #14	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCC(=O)O[Si](C)(C)C)C(O)=NCC(=O)O)C(=O)O[Si](C)(C)C	3071.3	Semi standard non polar	33892256
2-S-glutathionyl acetate,3TMS,isomer #15	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSCC(=O)O[Si](C)(C)C)N=C(O)CC[C@H](N)C(=O)O	3023.1	Semi standard non polar	33892256
2-S-glutathionyl acetate,3TMS,isomer #16	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCC(=O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)C(=O)O	3102.3	Semi standard non polar	33892256
2-S-glutathionyl acetate,3TMS,isomer #17	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCC(=O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)C(=O)O	3120.3	Semi standard non polar	33892256
2-S-glutathionyl acetate,3TMS,isomer #18	C[Si](C)(C)OC(=O)CSC[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	3218.8	Semi standard non polar	33892256
2-S-glutathionyl acetate,3TMS,isomer #19	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSCC(=O)O)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C	3019.5	Semi standard non polar	33892256
2-S-glutathionyl acetate,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSCC(=O)O)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3048.0	Semi standard non polar	33892256
2-S-glutathionyl acetate,3TMS,isomer #20	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCC(=O)O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3124.5	Semi standard non polar	33892256
2-S-glutathionyl acetate,3TMS,isomer #21	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCC(=O)O)C(=NCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3103.5	Semi standard non polar	33892256
2-S-glutathionyl acetate,3TMS,isomer #22	C[Si](C)(C)OC(=NCC(=O)O)[C@H](CSCC(=O)O)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3250.4	Semi standard non polar	33892256
2-S-glutathionyl acetate,3TMS,isomer #23	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCC(=O)O)C(O)=NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3109.5	Semi standard non polar	33892256
2-S-glutathionyl acetate,3TMS,isomer #24	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSCC(=O)O)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3243.8	Semi standard non polar	33892256
2-S-glutathionyl acetate,3TMS,isomer #25	C[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](CSCC(=O)O)C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3232.8	Semi standard non polar	33892256
2-S-glutathionyl acetate,3TMS,isomer #3	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSCC(=O)O)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3054.4	Semi standard non polar	33892256
2-S-glutathionyl acetate,3TMS,isomer #4	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCC(=O)O)C(O)=NCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3118.3	Semi standard non polar	33892256
2-S-glutathionyl acetate,3TMS,isomer #5	C[Si](C)(C)OC(=O)CSC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	3052.0	Semi standard non polar	33892256
2-S-glutathionyl acetate,3TMS,isomer #6	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSCC(=O)O[Si](C)(C)C)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C	3060.8	Semi standard non polar	33892256
2-S-glutathionyl acetate,3TMS,isomer #7	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCC(=O)O[Si](C)(C)C)C(O)=NCC(=O)O)O[Si](C)(C)C)C(=O)O	3122.2	Semi standard non polar	33892256
2-S-glutathionyl acetate,3TMS,isomer #8	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSCC(=O)O)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C	3057.0	Semi standard non polar	33892256
2-S-glutathionyl acetate,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCC(=O)O)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3146.2	Semi standard non polar	33892256
2-S-glutathionyl acetate,4TMS,isomer #1	C[Si](C)(C)OC(=O)CSC[C@H](N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	2979.7	Semi standard non polar	33892256
2-S-glutathionyl acetate,4TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCC(=O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3098.6	Semi standard non polar	33892256
2-S-glutathionyl acetate,4TMS,isomer #11	C[Si](C)(C)OC(=O)CSC[C@H](N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O	3227.7	Semi standard non polar	33892256
2-S-glutathionyl acetate,4TMS,isomer #12	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCC(=O)O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3112.8	Semi standard non polar	33892256
2-S-glutathionyl acetate,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](CSCC(=O)O)C(=NCC(=O)O)O[Si](C)(C)C	3228.5	Semi standard non polar	33892256
2-S-glutathionyl acetate,4TMS,isomer #14	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSCC(=O)O)N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3238.3	Semi standard non polar	33892256
2-S-glutathionyl acetate,4TMS,isomer #15	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSCC(=O)O[Si](C)(C)C)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C	2949.0	Semi standard non polar	33892256
2-S-glutathionyl acetate,4TMS,isomer #16	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCC(=O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3048.5	Semi standard non polar	33892256
2-S-glutathionyl acetate,4TMS,isomer #17	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCC(=O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3052.5	Semi standard non polar	33892256
2-S-glutathionyl acetate,4TMS,isomer #18	C[Si](C)(C)OC(=O)CSC[C@H](N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O	3187.3	Semi standard non polar	33892256
2-S-glutathionyl acetate,4TMS,isomer #19	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCC(=O)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3057.0	Semi standard non polar	33892256
2-S-glutathionyl acetate,4TMS,isomer #2	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSCC(=O)O[Si](C)(C)C)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2980.5	Semi standard non polar	33892256
2-S-glutathionyl acetate,4TMS,isomer #20	C[Si](C)(C)OC(=O)CSC[C@H](N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	3197.1	Semi standard non polar	33892256
2-S-glutathionyl acetate,4TMS,isomer #21	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSCC(=O)O[Si](C)(C)C)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3217.2	Semi standard non polar	33892256
2-S-glutathionyl acetate,4TMS,isomer #22	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCC(=O)O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3069.6	Semi standard non polar	33892256
2-S-glutathionyl acetate,4TMS,isomer #23	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSCC(=O)O)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3204.7	Semi standard non polar	33892256
2-S-glutathionyl acetate,4TMS,isomer #24	C[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](CSCC(=O)O)C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3196.0	Semi standard non polar	33892256
2-S-glutathionyl acetate,4TMS,isomer #25	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSCC(=O)O)N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3209.0	Semi standard non polar	33892256
2-S-glutathionyl acetate,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCC(=O)O[Si](C)(C)C)C(O)=NCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3070.2	Semi standard non polar	33892256
2-S-glutathionyl acetate,4TMS,isomer #4	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSCC(=O)O)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2998.7	Semi standard non polar	33892256
2-S-glutathionyl acetate,4TMS,isomer #5	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCC(=O)O)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3098.8	Semi standard non polar	33892256
2-S-glutathionyl acetate,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCC(=O)O)C(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3095.4	Semi standard non polar	33892256
2-S-glutathionyl acetate,4TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CCC(=N[C@@H](CSCC(=O)O)C(O)=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3225.5	Semi standard non polar	33892256
2-S-glutathionyl acetate,4TMS,isomer #8	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSCC(=O)O[Si](C)(C)C)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C	2975.8	Semi standard non polar	33892256
2-S-glutathionyl acetate,4TMS,isomer #9	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCC(=O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3104.5	Semi standard non polar	33892256
2-S-glutathionyl acetate,5TMS,isomer #1	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSCC(=O)O[Si](C)(C)C)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2938.5	Semi standard non polar	33892256
2-S-glutathionyl acetate,5TMS,isomer #10	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSCC(=O)O[Si](C)(C)C)N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3200.5	Semi standard non polar	33892256
2-S-glutathionyl acetate,5TMS,isomer #11	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSCC(=O)O)N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3203.3	Semi standard non polar	33892256
2-S-glutathionyl acetate,5TMS,isomer #12	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCC(=O)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2973.2	Semi standard non polar	33892256
2-S-glutathionyl acetate,5TMS,isomer #13	C[Si](C)(C)OC(=O)CSC[C@H](N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	3145.6	Semi standard non polar	33892256
2-S-glutathionyl acetate,5TMS,isomer #14	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSCC(=O)O[Si](C)(C)C)N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3171.2	Semi standard non polar	33892256
2-S-glutathionyl acetate,5TMS,isomer #15	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSCC(=O)O[Si](C)(C)C)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3154.0	Semi standard non polar	33892256
2-S-glutathionyl acetate,5TMS,isomer #16	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSCC(=O)O)N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3161.6	Semi standard non polar	33892256
2-S-glutathionyl acetate,5TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCC(=O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3020.8	Semi standard non polar	33892256
2-S-glutathionyl acetate,5TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCC(=O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3013.9	Semi standard non polar	33892256
2-S-glutathionyl acetate,5TMS,isomer #4	C[Si](C)(C)OC(=O)CSC[C@H](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)C(O)=NCC(=O)O	3170.0	Semi standard non polar	33892256
2-S-glutathionyl acetate,5TMS,isomer #5	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCC(=O)O)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	3041.2	Semi standard non polar	33892256
2-S-glutathionyl acetate,5TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H](CCC(=N[C@@H](CSCC(=O)O)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3205.8	Semi standard non polar	33892256
2-S-glutathionyl acetate,5TMS,isomer #7	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSCC(=O)O)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	3189.5	Semi standard non polar	33892256
2-S-glutathionyl acetate,5TMS,isomer #8	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCC(=O)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3023.5	Semi standard non polar	33892256
2-S-glutathionyl acetate,5TMS,isomer #9	C[Si](C)(C)OC(=O)CSC[C@H](N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	3200.9	Semi standard non polar	33892256
2-S-glutathionyl acetate,6TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCC(=O)O[Si](C)(C)C)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	3013.7	Semi standard non polar	33892256
2-S-glutathionyl acetate,6TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCC(=O)O[Si](C)(C)C)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	2875.3	Standard non polar	33892256
2-S-glutathionyl acetate,6TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCC(=O)O[Si](C)(C)C)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	3808.0	Standard polar	33892256
2-S-glutathionyl acetate,6TMS,isomer #2	C[Si](C)(C)OC(=O)CSC[C@H](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)C(=NCC(=O)O)O[Si](C)(C)C	3155.4	Semi standard non polar	33892256
2-S-glutathionyl acetate,6TMS,isomer #2	C[Si](C)(C)OC(=O)CSC[C@H](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)C(=NCC(=O)O)O[Si](C)(C)C	2867.0	Standard non polar	33892256
2-S-glutathionyl acetate,6TMS,isomer #2	C[Si](C)(C)OC(=O)CSC[C@H](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)C(=NCC(=O)O)O[Si](C)(C)C	4008.4	Standard polar	33892256
2-S-glutathionyl acetate,6TMS,isomer #3	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSCC(=O)O[Si](C)(C)C)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	3151.0	Semi standard non polar	33892256
2-S-glutathionyl acetate,6TMS,isomer #3	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSCC(=O)O[Si](C)(C)C)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	2910.8	Standard non polar	33892256
2-S-glutathionyl acetate,6TMS,isomer #3	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSCC(=O)O[Si](C)(C)C)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	4194.4	Standard polar	33892256
2-S-glutathionyl acetate,6TMS,isomer #4	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSCC(=O)O)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	3167.6	Semi standard non polar	33892256
2-S-glutathionyl acetate,6TMS,isomer #4	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSCC(=O)O)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	2912.8	Standard non polar	33892256
2-S-glutathionyl acetate,6TMS,isomer #4	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSCC(=O)O)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	3915.2	Standard polar	33892256
2-S-glutathionyl acetate,6TMS,isomer #5	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSCC(=O)O[Si](C)(C)C)N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3160.4	Semi standard non polar	33892256
2-S-glutathionyl acetate,6TMS,isomer #5	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSCC(=O)O[Si](C)(C)C)N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2930.9	Standard non polar	33892256
2-S-glutathionyl acetate,6TMS,isomer #5	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSCC(=O)O[Si](C)(C)C)N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3958.8	Standard polar	33892256
2-S-glutathionyl acetate,6TMS,isomer #6	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSCC(=O)O[Si](C)(C)C)N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3112.4	Semi standard non polar	33892256
2-S-glutathionyl acetate,6TMS,isomer #6	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSCC(=O)O[Si](C)(C)C)N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2915.1	Standard non polar	33892256
2-S-glutathionyl acetate,6TMS,isomer #6	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSCC(=O)O[Si](C)(C)C)N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4030.0	Standard polar	33892256
2-S-glutathionyl acetate,7TMS,isomer #1	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSCC(=O)O[Si](C)(C)C)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	3170.2	Semi standard non polar	33892256
2-S-glutathionyl acetate,7TMS,isomer #1	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSCC(=O)O[Si](C)(C)C)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	2944.8	Standard non polar	33892256
2-S-glutathionyl acetate,7TMS,isomer #1	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSCC(=O)O[Si](C)(C)C)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	3633.5	Standard polar	33892256
2-S-glutathionyl acetate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSCC(=O)O)C(O)=NCC(=O)O	3406.5	Semi standard non polar	33892256
2-S-glutathionyl acetate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CSC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O	3398.4	Semi standard non polar	33892256
2-S-glutathionyl acetate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=NCC(=O)O)[C@H](CSCC(=O)O)N=C(O)CC[C@H](N)C(=O)O	3339.9	Semi standard non polar	33892256
2-S-glutathionyl acetate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSCC(=O)O)N=C(O)CC[C@H](N)C(=O)O	3416.7	Semi standard non polar	33892256
2-S-glutathionyl acetate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSCC(=O)O)C(O)=NCC(=O)O	3369.7	Semi standard non polar	33892256
2-S-glutathionyl acetate,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCC(=O)O)C(O)=NCC(=O)O)C(=O)O	3457.8	Semi standard non polar	33892256
2-S-glutathionyl acetate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSCC(=O)O)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3468.7	Semi standard non polar	33892256
2-S-glutathionyl acetate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)[C@H](CSCC(=O)O)N=C(O)CC[C@H](N)C(=O)O	3484.8	Semi standard non polar	33892256
2-S-glutathionyl acetate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSCC(=O)O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3439.0	Semi standard non polar	33892256
2-S-glutathionyl acetate,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCC(=O)O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O	3554.6	Semi standard non polar	33892256
2-S-glutathionyl acetate,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSCC(=O)O)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C	3517.3	Semi standard non polar	33892256
2-S-glutathionyl acetate,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCC(=O)O)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3609.3	Semi standard non polar	33892256
2-S-glutathionyl acetate,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCC(=O)O)C(O)=NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3568.9	Semi standard non polar	33892256
2-S-glutathionyl acetate,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N([C@@H](CCC(O)=N[C@@H](CSCC(=O)O)C(O)=NCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3678.7	Semi standard non polar	33892256
2-S-glutathionyl acetate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CSC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O	3516.1	Semi standard non polar	33892256
2-S-glutathionyl acetate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSCC(=O)O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3482.6	Semi standard non polar	33892256
2-S-glutathionyl acetate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSCC(=O)O)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C	3542.6	Semi standard non polar	33892256
2-S-glutathionyl acetate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCC(=O)O)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O	3607.6	Semi standard non polar	33892256
2-S-glutathionyl acetate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CSC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O	3490.4	Semi standard non polar	33892256
2-S-glutathionyl acetate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CSC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3462.0	Semi standard non polar	33892256
2-S-glutathionyl acetate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSCC(=O)O[Si](C)(C)C(C)(C)C)N=C(O)CC[C@H](N)C(=O)O	3563.5	Semi standard non polar	33892256
2-S-glutathionyl acetate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCC(=O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)C(=O)O	3575.6	Semi standard non polar	33892256
2-S-glutathionyl acetate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CSC[C@H](N=C(CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O	3646.2	Semi standard non polar	33892256
2-S-glutathionyl acetate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCC(=O)O)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	3778.1	Semi standard non polar	33892256
2-S-glutathionyl acetate,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](CSCC(=O)O)C(O)=NCC(=O)O	3874.4	Semi standard non polar	33892256
2-S-glutathionyl acetate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)CSC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3622.2	Semi standard non polar	33892256
2-S-glutathionyl acetate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSCC(=O)O[Si](C)(C)C(C)(C)C)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C	3708.8	Semi standard non polar	33892256
2-S-glutathionyl acetate,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCC(=O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3738.7	Semi standard non polar	33892256
2-S-glutathionyl acetate,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)[C@H](CSCC(=O)O[Si](C)(C)C(C)(C)C)N=C(O)CC[C@H](N)C(=O)O	3656.5	Semi standard non polar	33892256
2-S-glutathionyl acetate,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCC(=O)O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O	3714.3	Semi standard non polar	33892256
2-S-glutathionyl acetate,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCC(=O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3791.4	Semi standard non polar	33892256
2-S-glutathionyl acetate,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)CSC[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	3859.0	Semi standard non polar	33892256
2-S-glutathionyl acetate,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)[C@H](CSCC(=O)O)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C	3638.5	Semi standard non polar	33892256
2-S-glutathionyl acetate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSCC(=O)O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3634.6	Semi standard non polar	33892256
2-S-glutathionyl acetate,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCC(=O)O)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	3726.0	Semi standard non polar	33892256
2-S-glutathionyl acetate,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCC(=O)O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3690.5	Semi standard non polar	33892256
2-S-glutathionyl acetate,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=NCC(=O)O)[C@H](CSCC(=O)O)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3826.1	Semi standard non polar	33892256
2-S-glutathionyl acetate,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCC(=O)O)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3762.4	Semi standard non polar	33892256
2-S-glutathionyl acetate,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSCC(=O)O)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3879.3	Semi standard non polar	33892256
2-S-glutathionyl acetate,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](CSCC(=O)O)C(O)=NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3860.6	Semi standard non polar	33892256
2-S-glutathionyl acetate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSCC(=O)O)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3674.0	Semi standard non polar	33892256
2-S-glutathionyl acetate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCC(=O)O)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3725.7	Semi standard non polar	33892256
2-S-glutathionyl acetate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CSC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3640.1	Semi standard non polar	33892256
2-S-glutathionyl acetate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSCC(=O)O[Si](C)(C)C(C)(C)C)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C	3695.2	Semi standard non polar	33892256
2-S-glutathionyl acetate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCC(=O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O	3760.5	Semi standard non polar	33892256
2-S-glutathionyl acetate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)[C@H](CSCC(=O)O)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C	3660.3	Semi standard non polar	33892256
2-S-glutathionyl acetate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCC(=O)O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	3736.3	Semi standard non polar	33892256
2-S-glutathionyl acetate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CSC[C@H](N=C(CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3783.9	Semi standard non polar	33892256
2-S-glutathionyl acetate,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCC(=O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	3923.8	Semi standard non polar	33892256
2-S-glutathionyl acetate,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)CSC[C@H](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)C(O)=NCC(=O)O	4079.8	Semi standard non polar	33892256
2-S-glutathionyl acetate,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCC(=O)O)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	3898.5	Semi standard non polar	33892256
2-S-glutathionyl acetate,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](CSCC(=O)O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	4064.9	Semi standard non polar	33892256
2-S-glutathionyl acetate,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSCC(=O)O)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	4090.0	Semi standard non polar	33892256
2-S-glutathionyl acetate,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)[C@H](CSCC(=O)O[Si](C)(C)C(C)(C)C)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C	3790.7	Semi standard non polar	33892256
2-S-glutathionyl acetate,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCC(=O)O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3844.6	Semi standard non polar	33892256
2-S-glutathionyl acetate,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCC(=O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3916.9	Semi standard non polar	33892256
2-S-glutathionyl acetate,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)CSC[C@H](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)C(O)=NCC(=O)O	4077.3	Semi standard non polar	33892256
2-S-glutathionyl acetate,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCC(=O)O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	3880.3	Semi standard non polar	33892256
2-S-glutathionyl acetate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSCC(=O)O[Si](C)(C)C(C)(C)C)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3830.1	Semi standard non polar	33892256
2-S-glutathionyl acetate,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)CSC[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(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	4046.0	Semi standard non polar	33892256
2-S-glutathionyl acetate,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSCC(=O)O[Si](C)(C)C(C)(C)C)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4097.3	Semi standard non polar	33892256
2-S-glutathionyl acetate,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSCC(=O)O)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	3849.9	Semi standard non polar	33892256
2-S-glutathionyl acetate,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)[C@H](CSCC(=O)O)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4055.4	Semi standard non polar	33892256
2-S-glutathionyl acetate,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](CSCC(=O)O)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	4042.9	Semi standard non polar	33892256
2-S-glutathionyl acetate,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSCC(=O)O)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	4095.1	Semi standard non polar	33892256
2-S-glutathionyl acetate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCC(=O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3881.7	Semi standard non polar	33892256
2-S-glutathionyl acetate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)[C@H](CSCC(=O)O)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3801.4	Semi standard non polar	33892256
2-S-glutathionyl acetate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCC(=O)O)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	3861.6	Semi standard non polar	33892256
2-S-glutathionyl acetate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCC(=O)O)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	3894.0	Semi standard non polar	33892256
2-S-glutathionyl acetate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=N[C@@H](CSCC(=O)O)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	4076.3	Semi standard non polar	33892256
2-S-glutathionyl acetate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)[C@H](CSCC(=O)O[Si](C)(C)C(C)(C)C)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C	3795.2	Semi standard non polar	33892256
2-S-glutathionyl acetate,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSCC(=O)O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	3882.6	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 - 2-S-glutathionyl acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-8097000000-dedf82328a355b6aaf4b	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-S-glutathionyl acetate GC-MS (4 TMS) - 70eV, Positive	splash10-0079-9600458000-4d9b76c280cf45bc4587	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-S-glutathionyl acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-S-glutathionyl acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-S-glutathionyl acetate GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-S-glutathionyl acetate GC-MS (TBDMS_3_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-S-glutathionyl acetate GC-MS (TBDMS_3_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-S-glutathionyl acetate GC-MS (TBDMS_4_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-S-glutathionyl acetate GC-MS (TBDMS_4_8) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-S-glutathionyl acetate GC-MS (TBDMS_4_14) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-S-glutathionyl acetate GC-MS ("2-S-glutathionyl acetate,2TBDMS,#4" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - 2-S-glutathionyl acetate 10V, Positive-QTOF	splash10-00dj-2049000000-b221dd0cdf72a90fd765	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-S-glutathionyl acetate 20V, Positive-QTOF	splash10-00di-9252000000-63b37fe17b563d78e54b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-S-glutathionyl acetate 40V, Positive-QTOF	splash10-00di-9330000000-edbeabc27077e6b8da58	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-S-glutathionyl acetate 10V, Negative-QTOF	splash10-022d-2019000000-f045ec60dcd91648c903	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-S-glutathionyl acetate 20V, Negative-QTOF	splash10-0006-9123000000-20d1dbc8a58e3c4d0b40	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-S-glutathionyl acetate 40V, Negative-QTOF	splash10-0006-9600000000-97d2f1f6257d8c9ac5f9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-S-glutathionyl acetate 10V, Negative-QTOF	splash10-074i-1295000000-5efb16b2b7c50e15f3b5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-S-glutathionyl acetate 20V, Negative-QTOF	splash10-05i3-2890000000-5762509952592bc6982d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-S-glutathionyl acetate 40V, Negative-QTOF	splash10-002f-6900000000-a59719f9f73aa68f0bad	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-S-glutathionyl acetate 10V, Positive-QTOF	splash10-014j-0049000000-db7eafc52df3a8d142b7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-S-glutathionyl acetate 20V, Positive-QTOF	splash10-001i-3942000000-e6e7a32dbadcf4cf2511	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-S-glutathionyl acetate 40V, Positive-QTOF	splash10-000i-9310000000-6bdb16e88b17435eb071	2021-09-22	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

Not Available

KEGG Compound ID

C14862

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11954071

PDB ID

Not Available

ChEBI ID

34302

Food Biomarker Ontology

Not Available

VMH ID

M00676

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 2-S-glutathionyl acetate (HMDB0062198)

MOL for HMDB0062198 (2-S-glutathionyl acetate)

3D MOL for HMDB0062198 (2-S-glutathionyl acetate)

3D SDF for HMDB0062198 (2-S-glutathionyl acetate)

3D-SDF for HMDB0062198 (2-S-glutathionyl acetate)

PDB for HMDB0062198 (2-S-glutathionyl acetate)

3D PDB for HMDB0062198 (2-S-glutathionyl acetate)

SMILES for HMDB0062198 (2-S-glutathionyl acetate)

INCHI for HMDB0062198 (2-S-glutathionyl acetate)

Structure for HMDB0062198 (2-S-glutathionyl acetate)

3D Structure for HMDB0062198 (2-S-glutathionyl acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra