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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:12:34 UTC

Update Date

2021-09-14 15:47:03 UTC

HMDB ID

HMDB0013063

Secondary Accession Numbers

HMDB13063

Metabolite Identification

Common Name

S-(PGJ2)-glutathione

Description

S-(PGJ2)-glutathione is a glutathione conjugate of prostaglandin J2. By reacting with glutathione and proteins, 15-d-PGJ(2) is believed to exert potent biological activity. HepG2 cells primarily convert 15-d-PGJ(2) to a glutathione conjugate in which the carbonyl at C-11 is reduced to a hydroxyl. Subsequently, the glutathione portion of the molecule is hydrolyzed with loss of glutamic acid and glycine resulting in a cysteine conjugate. These findings confirm a general route for the metabolism of cyclopentenone eicosanoids in HepG2 cells and may pave the way for new insights regarding the formation of 15-d-PGJ(2) in vivo.

Structure

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


  Mrv1652303102016492D          

 44 44  0  0  1  0            999 V2000
   10.2289  -12.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8420  -11.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6266  -12.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2398  -11.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0244  -11.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6374  -11.2493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4221  -11.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4659  -10.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6813  -10.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5098   -9.3803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7561   -9.0447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0416   -9.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3272   -9.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6126   -9.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6126  -10.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8982  -10.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8982  -11.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1837  -11.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4692  -11.5198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1837  -12.7573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8423   -8.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6493   -8.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0618   -8.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8823   -8.8534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2292   -7.6723    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4007   -6.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7877   -6.3132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9592   -5.5063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3461   -4.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5615   -5.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5176   -4.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3022   -3.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4738   -3.0853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8607   -2.5333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2584   -2.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8715   -3.3824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4299   -2.0234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0031   -6.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3899   -6.0162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8315   -7.3751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0469   -7.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8753   -8.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0907   -8.6920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4885   -8.9891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  1  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 27 38  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
M  END

HMDB0013063
     RDKit          3D
S-(PGJ2)-glutathione
 91 91  0  0  0  0  0  0  0  0999 V2000
   -7.7452   -5.9813    0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8402   -4.5165    0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5807   -3.7790    1.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7018   -2.3218    0.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3912   -1.6451    1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5677   -0.1822    0.8668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8009   -0.0447   -0.5200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4512    0.6783    1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1901    0.2671    1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1776    1.3023    1.8950 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5725    0.8461    3.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1167    0.8750    4.2478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2114    0.3527    2.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211    0.4282    1.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781   -1.2007    0.6344 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991   -2.1006    1.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6239   -1.5629    0.4120 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8098   -2.3104    0.7972 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1211   -1.7447    0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1186   -0.6433   -0.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2985   -2.5095    0.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5426   -2.3226    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1682   -0.9853    0.1520 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4316    0.0865   -0.4514 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5937   -0.5176    1.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2788    0.6796    1.8870 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2943   -1.3263    2.3640 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5541   -1.6658   -1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4156   -2.4078   -1.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5938   -0.9776   -1.8398 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5775   -1.1047   -3.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8329   -0.5997   -3.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7307   -0.0720   -3.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1398   -0.6509   -5.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468    1.3902    0.9044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4109    2.7648    0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2760    3.8782    0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0237    4.6698   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419    4.5227   -1.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3174    4.3379   -2.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0740    5.4584   -3.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112    6.7207   -3.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8573    6.7878   -3.0369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8787    7.8344   -4.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0666   -6.1911    1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3168   -6.5559    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7315   -6.4160    1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7142   -4.0305    1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9712   -4.3888   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4225   -3.8596    2.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6993   -4.1806    0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8608   -2.1901   -0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5341   -1.8223    1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5846   -2.1506    0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4894    0.1709    1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8149    0.9335   -0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6670    1.7294    1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9710   -0.7690    1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5664    0.9309    3.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1406   -0.7316    3.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0037    0.8881    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2742   -3.1583    0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5420   -2.2339    2.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072   -0.5059    0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7437   -3.2064    1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   -3.6023    0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4301   -2.2956    2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3125   -3.0825    0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3945   -2.5994   -0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9914   -0.8783    2.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5379    0.0605   -5.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3732    1.1152   -0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022    2.7458    0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327    2.9173    2.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1920    4.0709    1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230    5.4799   -0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7859    3.6354   -1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7499    5.4591   -1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5289    4.0175   -3.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0067    3.4404   -2.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745    5.1019   -4.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0314    5.6306   -2.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967    8.4707   -3.5756 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
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  6  7  1  0
  6  8  1  0
  8  9  2  0
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 19 20  2  0
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 14 35  1  0
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 40 88  1  0
 41 89  1  0
 41 90  1  0
 44 91  1  0
M  END


  Mrv1652303102016492D          

 44 44  0  0  1  0            999 V2000
   10.2289  -12.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8420  -11.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6266  -12.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2398  -11.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0244  -11.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6374  -11.2493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4221  -11.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4659  -10.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6813  -10.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5098   -9.3803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7561   -9.0447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0416   -9.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3272   -9.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6126   -9.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6126  -10.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8982  -10.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8982  -11.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1837  -11.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4692  -11.5198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1837  -12.7573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8423   -8.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6493   -8.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0618   -8.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8823   -8.8534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2292   -7.6723    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4007   -6.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7877   -6.3132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9592   -5.5063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3461   -4.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5615   -5.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5176   -4.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3022   -3.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4738   -3.0853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8607   -2.5333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2584   -2.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8715   -3.3824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4299   -2.0234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0031   -6.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3899   -6.0162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8315   -7.3751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0469   -7.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8753   -8.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0907   -8.6920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4885   -8.9891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  1  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 38  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013063

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(O)=O)C(CC1=O)SC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H47N3O10S/c1-2-3-6-9-19(34)12-13-20-21(10-7-4-5-8-11-27(37)38)25(16-24(20)35)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h4,7,12-13,19-23,25,34H,2-3,5-6,8-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b7-4-,13-12+/t19-,20+,21+,22+,23+,25?/m0/s1

> <INCHI_KEY>
RJCPXHXLCWWGHO-APFRPCTBSA-N

> <FORMULA>
C30H47N3O10S

> <MOLECULAR_WEIGHT>
641.773

> <EXACT_MASS>
641.298215429

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
67.64283657948701

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z)-7-[(1R,2R)-5-{[(2S)-2-[(4R)-4-amino-4-carboxybutanamido]-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoic acid

> <ALOGPS_LOGP>
-1.19

> <JCHEM_LOGP>
-0.9789633025282368

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.6095855294392707

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8067243701644595

> <JCHEM_PKA_STRONGEST_BASIC>
9.311521128747877

> <JCHEM_POLAR_SURFACE_AREA>
233.41999999999996

> <JCHEM_REFRACTIVITY>
165.03810000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-7-[(1R,2R)-5-{[(2S)-2-[(4R)-4-amino-4-carboxybutanamido]-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013063
     RDKit          3D
S-(PGJ2)-glutathione
 91 91  0  0  0  0  0  0  0  0999 V2000
   -7.7452   -5.9813    0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8402   -4.5165    0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5807   -3.7790    1.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7018   -2.3218    0.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3912   -1.6451    1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5677   -0.1822    0.8668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8009   -0.0447   -0.5200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4512    0.6783    1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1901    0.2671    1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1776    1.3023    1.8950 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5725    0.8461    3.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1167    0.8750    4.2478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2114    0.3527    2.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211    0.4282    1.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781   -1.2007    0.6344 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991   -2.1006    1.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6239   -1.5629    0.4120 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8098   -2.3104    0.7972 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1211   -1.7447    0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1186   -0.6433   -0.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2985   -2.5095    0.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5426   -2.3226    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1682   -0.9853    0.1520 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4316    0.0865   -0.4514 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5937   -0.5176    1.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2788    0.6796    1.8870 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2943   -1.3263    2.3640 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5541   -1.6658   -1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4156   -2.4078   -1.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5938   -0.9776   -1.8398 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5775   -1.1047   -3.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8329   -0.5997   -3.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7307   -0.0720   -3.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1398   -0.6509   -5.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468    1.3902    0.9044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4109    2.7648    0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2760    3.8782    0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0237    4.6698   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419    4.5227   -1.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3174    4.3379   -2.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0740    5.4584   -3.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112    6.7207   -3.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8573    6.7878   -3.0369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8787    7.8344   -4.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0666   -6.1911    1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3168   -6.5559    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7315   -6.4160    1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7142   -4.0305    1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9712   -4.3888   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4225   -3.8596    2.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6993   -4.1806    0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8608   -2.1901   -0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5341   -1.8223    1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3071   -1.7962    2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5846   -2.1506    0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4894    0.1709    1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8149    0.9335   -0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6670    1.7294    1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9710   -0.7690    1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6670    2.2824    2.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5664    0.9309    3.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1406   -0.7316    3.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0037    0.8881    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2742   -3.1583    0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5420   -2.2339    2.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072   -0.5059    0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7437   -3.2064    1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   -3.6023    0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4301   -2.2956    2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3125   -3.0825    0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3945   -2.5994   -0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1441   -1.0580   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3386   -0.0432   -1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8484    1.0209   -0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9914   -0.8783    2.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805   -0.3609   -1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7349   -0.5343   -3.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4134   -2.1677   -3.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5379    0.0605   -5.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3732    1.1152   -0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022    2.7458    0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327    2.9173    2.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1920    4.0709    1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230    5.4799   -0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7859    3.6354   -1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7499    5.4591   -1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5289    4.0175   -3.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0067    3.4404   -2.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745    5.1019   -4.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0314    5.6306   -2.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967    8.4707   -3.5756 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
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 17 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 14 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 35 10  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  1
  7 57  1  0
  8 58  1  0
  9 59  1  0
 10 60  1  1
 13 61  1  0
 13 62  1  0
 14 63  1  0
 16 64  1  0
 16 65  1  0
 17 66  1  6
 18 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  0
 22 71  1  0
 23 72  1  6
 24 73  1  0
 24 74  1  0
 27 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 34 79  1  0
 35 80  1  6
 36 81  1  0
 36 82  1  0
 37 83  1  0
 38 84  1  0
 39 85  1  0
 39 86  1  0
 40 87  1  0
 40 88  1  0
 41 89  1  0
 41 90  1  0
 44 91  1  0
M  END

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      19.094 -23.138   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.238 -22.108   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.703 -22.584   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.848 -21.553   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.312 -22.029   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.456 -20.999   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      26.921 -21.475   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      25.136 -19.492   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.672 -19.016   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.352 -17.510   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.945 -16.883   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.611 -17.654   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.277 -16.883   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.944 -17.654   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.944 -19.194   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.610 -19.964   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.610 -21.504   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.276 -22.274   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.943 -21.504   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      15.276 -23.814   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      22.106 -15.352   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.612 -15.032   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.382 -16.365   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      25.914 -16.526   0.000  0.00  0.00           O+0
HETATM   25  S   UNK     0      20.961 -14.322   0.000  0.00  0.00           S+0
HETATM   26  C   UNK     0      21.281 -12.815   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.137 -11.785   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      20.457 -10.278   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      19.313  -9.248   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      17.848  -9.724   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      19.633  -7.741   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.097  -7.266   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.418  -5.759   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      20.273  -4.729   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      22.882  -5.283   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      24.027  -6.314   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      23.202  -3.777   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      18.672 -12.261   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      17.528 -11.230   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0      18.352 -13.767   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      16.888 -14.243   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.567 -15.749   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      15.103 -16.225   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      17.712 -16.780   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   23                                                  
CONECT   11   10   12   21                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   11   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   10   22   24                                                  
CONECT   24   23                                                            
CONECT   25   21   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   38                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   27   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   88    0
END

COMPND    HMDB0013063
HETATM    1  C1  UNL     1      -7.745  -5.981   0.969  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.840  -4.517   0.686  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.581  -3.779   1.106  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.702  -2.322   0.793  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.391  -1.645   1.220  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.568  -0.182   0.867  1.00  0.00           C  
HETATM    7  O1  UNL     1      -5.801  -0.045  -0.520  1.00  0.00           O  
HETATM    8  C7  UNL     1      -4.451   0.678   1.274  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.190   0.267   1.481  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.178   1.302   1.895  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.573   0.846   3.161  1.00  0.00           C  
HETATM   12  O2  UNL     1      -2.117   0.875   4.248  1.00  0.00           O  
HETATM   13  C11 UNL     1      -0.211   0.353   2.908  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.021   0.428   1.425  1.00  0.00           C  
HETATM   15  S1  UNL     1      -0.078  -1.201   0.634  1.00  0.00           S  
HETATM   16  C13 UNL     1       1.399  -2.101   1.048  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.624  -1.563   0.412  1.00  0.00           C  
HETATM   18  N1  UNL     1       3.810  -2.310   0.797  1.00  0.00           N  
HETATM   19  C15 UNL     1       5.121  -1.745   0.508  1.00  0.00           C  
HETATM   20  O3  UNL     1       5.119  -0.643  -0.070  1.00  0.00           O  
HETATM   21  C16 UNL     1       6.299  -2.509   0.905  1.00  0.00           C  
HETATM   22  C17 UNL     1       7.543  -2.323   0.174  1.00  0.00           C  
HETATM   23  C18 UNL     1       8.168  -0.985   0.152  1.00  0.00           C  
HETATM   24  N2  UNL     1       7.432   0.086  -0.451  1.00  0.00           N  
HETATM   25  C19 UNL     1       8.594  -0.518   1.521  1.00  0.00           C  
HETATM   26  O4  UNL     1       8.279   0.680   1.887  1.00  0.00           O  
HETATM   27  O5  UNL     1       9.294  -1.326   2.364  1.00  0.00           O  
HETATM   28  C20 UNL     1       2.554  -1.666  -1.091  1.00  0.00           C  
HETATM   29  O6  UNL     1       3.416  -2.408  -1.677  1.00  0.00           O  
HETATM   30  N3  UNL     1       1.594  -0.978  -1.840  1.00  0.00           N  
HETATM   31  C21 UNL     1       1.578  -1.105  -3.313  1.00  0.00           C  
HETATM   32  C22 UNL     1       2.833  -0.600  -3.900  1.00  0.00           C  
HETATM   33  O7  UNL     1       3.731  -0.072  -3.160  1.00  0.00           O  
HETATM   34  O8  UNL     1       3.140  -0.651  -5.252  1.00  0.00           O  
HETATM   35  C23 UNL     1      -1.047   1.390   0.904  1.00  0.00           C  
HETATM   36  C24 UNL     1      -0.411   2.765   0.934  1.00  0.00           C  
HETATM   37  C25 UNL     1      -1.276   3.878   0.572  1.00  0.00           C  
HETATM   38  C26 UNL     1      -1.024   4.670  -0.437  1.00  0.00           C  
HETATM   39  C27 UNL     1       0.142   4.523  -1.306  1.00  0.00           C  
HETATM   40  C28 UNL     1      -0.317   4.338  -2.729  1.00  0.00           C  
HETATM   41  C29 UNL     1      -1.074   5.458  -3.339  1.00  0.00           C  
HETATM   42  C30 UNL     1      -0.311   6.721  -3.458  1.00  0.00           C  
HETATM   43  O9  UNL     1       0.857   6.788  -3.037  1.00  0.00           O  
HETATM   44  O10 UNL     1      -0.879   7.834  -4.036  1.00  0.00           O  
HETATM   45  H1  UNL     1      -7.067  -6.191   1.832  1.00  0.00           H  
HETATM   46  H2  UNL     1      -7.317  -6.556   0.122  1.00  0.00           H  
HETATM   47  H3  UNL     1      -8.731  -6.416   1.183  1.00  0.00           H  
HETATM   48  H4  UNL     1      -8.714  -4.030   1.172  1.00  0.00           H  
HETATM   49  H5  UNL     1      -7.971  -4.389  -0.404  1.00  0.00           H  
HETATM   50  H6  UNL     1      -6.423  -3.860   2.215  1.00  0.00           H  
HETATM   51  H7  UNL     1      -5.699  -4.181   0.569  1.00  0.00           H  
HETATM   52  H8  UNL     1      -6.861  -2.190  -0.290  1.00  0.00           H  
HETATM   53  H9  UNL     1      -7.534  -1.822   1.332  1.00  0.00           H  
HETATM   54  H10 UNL     1      -5.307  -1.796   2.314  1.00  0.00           H  
HETATM   55  H11 UNL     1      -4.585  -2.151   0.693  1.00  0.00           H  
HETATM   56  H12 UNL     1      -6.489   0.171   1.367  1.00  0.00           H  
HETATM   57  H13 UNL     1      -5.815   0.934  -0.673  1.00  0.00           H  
HETATM   58  H14 UNL     1      -4.667   1.729   1.416  1.00  0.00           H  
HETATM   59  H15 UNL     1      -2.971  -0.769   1.336  1.00  0.00           H  
HETATM   60  H16 UNL     1      -2.667   2.282   2.006  1.00  0.00           H  
HETATM   61  H17 UNL     1       0.566   0.931   3.469  1.00  0.00           H  
HETATM   62  H18 UNL     1      -0.141  -0.732   3.184  1.00  0.00           H  
HETATM   63  H19 UNL     1       1.004   0.888   1.274  1.00  0.00           H  
HETATM   64  H20 UNL     1       1.274  -3.158   0.666  1.00  0.00           H  
HETATM   65  H21 UNL     1       1.542  -2.234   2.151  1.00  0.00           H  
HETATM   66  H22 UNL     1       2.807  -0.506   0.652  1.00  0.00           H  
HETATM   67  H23 UNL     1       3.744  -3.206   1.254  1.00  0.00           H  
HETATM   68  H24 UNL     1       6.020  -3.602   0.931  1.00  0.00           H  
HETATM   69  H25 UNL     1       6.430  -2.296   2.027  1.00  0.00           H  
HETATM   70  H26 UNL     1       8.312  -3.082   0.567  1.00  0.00           H  
HETATM   71  H27 UNL     1       7.395  -2.599  -0.933  1.00  0.00           H  
HETATM   72  H28 UNL     1       9.144  -1.058  -0.442  1.00  0.00           H  
HETATM   73  H29 UNL     1       7.339  -0.043  -1.505  1.00  0.00           H  
HETATM   74  H30 UNL     1       7.848   1.021  -0.217  1.00  0.00           H  
HETATM   75  H31 UNL     1       9.991  -0.878   2.963  1.00  0.00           H  
HETATM   76  H32 UNL     1       0.881  -0.361  -1.430  1.00  0.00           H  
HETATM   77  H33 UNL     1       0.735  -0.534  -3.721  1.00  0.00           H  
HETATM   78  H34 UNL     1       1.413  -2.168  -3.589  1.00  0.00           H  
HETATM   79  H35 UNL     1       3.538   0.060  -5.807  1.00  0.00           H  
HETATM   80  H36 UNL     1      -1.373   1.115  -0.122  1.00  0.00           H  
HETATM   81  H37 UNL     1       0.602   2.746   0.552  1.00  0.00           H  
HETATM   82  H38 UNL     1      -0.233   2.917   2.074  1.00  0.00           H  
HETATM   83  H39 UNL     1      -2.192   4.071   1.175  1.00  0.00           H  
HETATM   84  H40 UNL     1      -1.723   5.480  -0.637  1.00  0.00           H  
HETATM   85  H41 UNL     1       0.786   3.635  -1.105  1.00  0.00           H  
HETATM   86  H42 UNL     1       0.750   5.459  -1.261  1.00  0.00           H  
HETATM   87  H43 UNL     1       0.529   4.018  -3.392  1.00  0.00           H  
HETATM   88  H44 UNL     1      -1.007   3.440  -2.716  1.00  0.00           H  
HETATM   89  H45 UNL     1      -1.375   5.102  -4.365  1.00  0.00           H  
HETATM   90  H46 UNL     1      -2.031   5.631  -2.787  1.00  0.00           H  
HETATM   91  H47 UNL     1      -1.497   8.471  -3.576  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3   48   49
CONECT    3    4   50   51
CONECT    4    5   52   53
CONECT    5    6   54   55
CONECT    6    7    8   56
CONECT    7   57
CONECT    8    9    9   58
CONECT    9   10   59
CONECT   10   11   35   60
CONECT   11   12   12   13
CONECT   13   14   61   62
CONECT   14   15   35   63
CONECT   15   16
CONECT   16   17   64   65
CONECT   17   18   28   66
CONECT   18   19   67
CONECT   19   20   20   21
CONECT   21   22   68   69
CONECT   22   23   70   71
CONECT   23   24   25   72
CONECT   24   73   74
CONECT   25   26   26   27
CONECT   27   75
CONECT   28   29   29   30
CONECT   30   31   76
CONECT   31   32   77   78
CONECT   32   33   33   34
CONECT   34   79
CONECT   35   36   80
CONECT   36   37   81   82
CONECT   37   38   38   83
CONECT   38   39   84
CONECT   39   40   85   86
CONECT   40   41   87   88
CONECT   41   42   89   90
CONECT   42   43   43   44
CONECT   44   91
END

HMDB0013063
     RDKit          3D
S-(PGJ2)-glutathione
 91 91  0  0  0  0  0  0  0  0999 V2000
   -7.7452   -5.9813    0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8402   -4.5165    0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5807   -3.7790    1.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7018   -2.3218    0.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3912   -1.6451    1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5677   -0.1822    0.8668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8009   -0.0447   -0.5200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4512    0.6783    1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1901    0.2671    1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1776    1.3023    1.8950 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5725    0.8461    3.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1167    0.8750    4.2478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2114    0.3527    2.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211    0.4282    1.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781   -1.2007    0.6344 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991   -2.1006    1.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6239   -1.5629    0.4120 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8098   -2.3104    0.7972 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1211   -1.7447    0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1186   -0.6433   -0.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2985   -2.5095    0.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5426   -2.3226    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1682   -0.9853    0.1520 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4316    0.0865   -0.4514 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5937   -0.5176    1.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2788    0.6796    1.8870 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2943   -1.3263    2.3640 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5541   -1.6658   -1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4156   -2.4078   -1.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5938   -0.9776   -1.8398 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5775   -1.1047   -3.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8329   -0.5997   -3.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7307   -0.0720   -3.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1398   -0.6509   -5.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468    1.3902    0.9044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4109    2.7648    0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2760    3.8782    0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0237    4.6698   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419    4.5227   -1.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3174    4.3379   -2.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0740    5.4584   -3.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112    6.7207   -3.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8573    6.7878   -3.0369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8787    7.8344   -4.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0666   -6.1911    1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3168   -6.5559    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7315   -6.4160    1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7142   -4.0305    1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9712   -4.3888   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4225   -3.8596    2.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6993   -4.1806    0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8608   -2.1901   -0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5341   -1.8223    1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3071   -1.7962    2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5846   -2.1506    0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4894    0.1709    1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8149    0.9335   -0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6670    1.7294    1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9710   -0.7690    1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6670    2.2824    2.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5664    0.9309    3.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1406   -0.7316    3.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0037    0.8881    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2742   -3.1583    0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5420   -2.2339    2.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072   -0.5059    0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7437   -3.2064    1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   -3.6023    0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4301   -2.2956    2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3125   -3.0825    0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3945   -2.5994   -0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1441   -1.0580   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3386   -0.0432   -1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8484    1.0209   -0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9914   -0.8783    2.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805   -0.3609   -1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7349   -0.5343   -3.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4134   -2.1677   -3.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5379    0.0605   -5.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3732    1.1152   -0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022    2.7458    0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327    2.9173    2.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1920    4.0709    1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230    5.4799   -0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7859    3.6354   -1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7499    5.4591   -1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5289    4.0175   -3.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0067    3.4404   -2.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745    5.1019   -4.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0314    5.6306   -2.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967    8.4707   -3.5756 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
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 17 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 14 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 35 10  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  1
  7 57  1  0
  8 58  1  0
  9 59  1  0
 10 60  1  1
 13 61  1  0
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 17 66  1  6
 18 67  1  0
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 36 82  1  0
 37 83  1  0
 38 84  1  0
 39 85  1  0
 39 86  1  0
 40 87  1  0
 40 88  1  0
 41 89  1  0
 41 90  1  0
 44 91  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
9-(S-Glutathionyl)-prostaglandin J(,2)	HMDB
GSPGJ2	HMDB
(5Z)-7-[(1R,2R)-5-{[(2S)-2-{[(4R)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulfanyl}-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoate	Generator
(5Z)-7-[(1R,2R)-5-{[(2S)-2-{[(4R)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulphanyl}-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoate	Generator
(5Z)-7-[(1R,2R)-5-{[(2S)-2-{[(4R)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulphanyl}-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoic acid	Generator

Chemical Formula

C₃₀H₄₇N₃O₁₀S

Average Molecular Weight

641.773

Monoisotopic Molecular Weight

641.298215429

IUPAC Name

(5Z)-7-[(1R,2R)-5-{[(2S)-2-[(4R)-4-amino-4-carboxybutanamido]-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoic acid

Traditional Name

(5Z)-7-[(1R,2R)-5-{[(2S)-2-[(4R)-4-amino-4-carboxybutanamido]-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoic acid

CAS Registry Number

Not Available

SMILES

CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(O)=O)C(CC1=O)SC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O

InChI Identifier

InChI=1S/C30H47N3O10S/c1-2-3-6-9-19(34)12-13-20-21(10-7-4-5-8-11-27(37)38)25(16-24(20)35)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h4,7,12-13,19-23,25,34H,2-3,5-6,8-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b7-4-,13-12+/t19-,20+,21+,22+,23+,25?/m0/s1

InChI Key

RJCPXHXLCWWGHO-APFRPCTBSA-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
Prostaglandin skeleton
Eicosanoid
Glutamine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Cysteine or derivatives
D-alpha-amino acid
N-substituted-alpha-amino acid
Alpha-amino acid
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Fatty amide
Fatty acyl
N-acyl-amine
Secondary alcohol
Secondary carboxylic acid amide
Cyclic ketone
Ketone
Carboxamide group
Amino acid or derivatives
Amino acid
Dialkylthioether
Carboxylic acid
Sulfenyl compound
Thioether
Primary amine
Organic oxygen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Amine
Organic oxide
Organopnictogen compound
Organosulfur compound
Primary aliphatic amine
Organooxygen compound
Organonitrogen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0013063)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.011 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-0.98	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	1.81	ChemAxon
pKa (Strongest Basic)	9.31	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	233.42 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	165.04 m³·mol⁻¹	ChemAxon
Polarizability	67.64 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	247.642	31661259
DarkChem	[M-H]-	244.178	31661259
DeepCCS	[M+H]+	245.623	30932474
DeepCCS	[M-H]-	243.662	30932474
DeepCCS	[M-2H]-	276.954	30932474
DeepCCS	[M+Na]+	251.364	30932474
AllCCS	[M+H]+	253.0	32859911
AllCCS	[M+H-H2O]+	252.2	32859911
AllCCS	[M+NH4]+	253.7	32859911
AllCCS	[M+Na]+	253.9	32859911
AllCCS	[M-H]-	244.0	32859911
AllCCS	[M+Na-2H]-	247.9	32859911
AllCCS	[M+HCOO]-	252.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.42 minutes	32390414
Predicted by Siyang on May 30, 2022	14.127 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.35 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	210.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2433.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	170.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	172.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	170.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	155.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	451.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	484.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	781.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1108.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	524.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1423.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	349.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	363.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	378.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	216.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	107.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
S-(PGJ2)-glutathione	CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(O)=O)C(CC1=O)SC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O	6431.2	Standard polar	33892256
S-(PGJ2)-glutathione	CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(O)=O)C(CC1=O)SC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O	3709.3	Standard non polar	33892256
S-(PGJ2)-glutathione	CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(O)=O)C(CC1=O)SC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O	5289.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
S-(PGJ2)-glutathione,1TMS,isomer #1	CCCCC[C@@H](/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	5227.0	Semi standard non polar	33892256
S-(PGJ2)-glutathione,1TMS,isomer #2	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	5166.6	Semi standard non polar	33892256
S-(PGJ2)-glutathione,1TMS,isomer #3	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O	5106.7	Semi standard non polar	33892256
S-(PGJ2)-glutathione,1TMS,isomer #4	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	5155.7	Semi standard non polar	33892256
S-(PGJ2)-glutathione,1TMS,isomer #5	CCCCC[C@H](O)/C=C/C1=C(O[Si](C)(C)C)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O	5086.7	Semi standard non polar	33892256
S-(PGJ2)-glutathione,1TMS,isomer #6	CCCCC[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C)=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O	5062.7	Semi standard non polar	33892256
S-(PGJ2)-glutathione,1TMS,isomer #7	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O	5284.2	Semi standard non polar	33892256
S-(PGJ2)-glutathione,1TMS,isomer #8	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	5095.0	Semi standard non polar	33892256
S-(PGJ2)-glutathione,1TMS,isomer #9	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	5107.2	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TMS,isomer #1	CCCCC[C@@H](/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	5011.9	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TMS,isomer #10	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	5008.5	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TMS,isomer #11	CCCCC[C@H](O)/C=C/C1=C(O[Si](C)(C)C)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	4961.6	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TMS,isomer #12	CCCCC[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C)=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	4919.0	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TMS,isomer #13	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	5149.7	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TMS,isomer #14	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	4937.9	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TMS,isomer #15	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	4965.8	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TMS,isomer #16	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	4969.9	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TMS,isomer #17	CCCCC[C@H](O)/C=C/C1=C(O[Si](C)(C)C)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O	4919.5	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TMS,isomer #18	CCCCC[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C)=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O	4875.9	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TMS,isomer #19	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O	5113.5	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	5028.8	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TMS,isomer #20	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	4897.2	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TMS,isomer #21	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	4927.1	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TMS,isomer #22	CCCCC[C@H](O)/C=C/C1=C(O[Si](C)(C)C)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	4953.3	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TMS,isomer #23	CCCCC[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C)=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	4908.1	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TMS,isomer #24	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	5140.5	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TMS,isomer #25	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	4925.9	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TMS,isomer #26	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	4976.1	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TMS,isomer #27	CCCCC[C@H](O)/C=C/C1=C(O[Si](C)(C)C)CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O	5084.6	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TMS,isomer #28	CCCCC[C@H](O)/C=C/C1=C(O[Si](C)(C)C)CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	4925.6	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TMS,isomer #29	CCCCC[C@H](O)/C=C/C1=C(O[Si](C)(C)C)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	4936.4	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TMS,isomer #3	CCCCC[C@@H](/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	5031.9	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TMS,isomer #30	CCCCC[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C)=CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O	5059.0	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TMS,isomer #31	CCCCC[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C)=CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	4891.8	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TMS,isomer #32	CCCCC[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C)=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	4899.2	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TMS,isomer #33	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	5062.8	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TMS,isomer #34	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O	5271.4	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TMS,isomer #35	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	5088.0	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TMS,isomer #36	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	4905.9	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TMS,isomer #4	CCCCC[C@@H](/C=C/C1=C(O[Si](C)(C)C)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	5026.1	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TMS,isomer #5	CCCCC[C@@H](/C=C/[C@H]1C(O[Si](C)(C)C)=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	4973.9	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TMS,isomer #6	CCCCC[C@@H](/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	5202.7	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TMS,isomer #7	CCCCC[C@@H](/C=C/[C@H]1C(=O)CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	4988.4	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TMS,isomer #8	CCCCC[C@@H](/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	5000.9	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TMS,isomer #9	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	4974.7	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #1	CCCCC[C@@H](/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	4859.1	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #10	CCCCC[C@@H](/C=C/[C@H]1C(O[Si](C)(C)C)=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	4842.7	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #11	CCCCC[C@@H](/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	5049.0	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #12	CCCCC[C@@H](/C=C/[C@H]1C(=O)CC(SC[C@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	4823.0	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #13	CCCCC[C@@H](/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	4847.4	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #14	CCCCC[C@@H](/C=C/C1=C(O[Si](C)(C)C)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4899.1	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #15	CCCCC[C@@H](/C=C/[C@H]1C(O[Si](C)(C)C)=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4843.0	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #16	CCCCC[C@@H](/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	5046.1	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #17	CCCCC[C@@H](/C=C/[C@H]1C(=O)CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4818.3	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #18	CCCCC[C@@H](/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4840.6	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #19	CCCCC[C@@H](/C=C/C1=C(O[Si](C)(C)C)CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	5067.7	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4846.9	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #20	CCCCC[C@@H](/C=C/C1=C(O[Si](C)(C)C)CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	4890.7	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #21	CCCCC[C@@H](/C=C/C1=C(O[Si](C)(C)C)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	4903.7	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #22	CCCCC[C@@H](/C=C/[C@H]1C(O[Si](C)(C)C)=CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	5009.3	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #23	CCCCC[C@@H](/C=C/[C@H]1C(O[Si](C)(C)C)=CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	4831.9	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #24	CCCCC[C@@H](/C=C/[C@H]1C(O[Si](C)(C)C)=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	4852.4	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #25	CCCCC[C@@H](/C=C/[C@H]1C(=O)CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	4995.4	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #26	CCCCC[C@@H](/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	5105.1	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #27	CCCCC[C@@H](/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	5014.9	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #28	CCCCC[C@@H](/C=C/[C@H]1C(=O)CC(SC[C@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	4848.7	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #29	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	4859.0	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #3	CCCCC[C@@H](/C=C/C1=C(O[Si](C)(C)C)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	4892.1	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #30	CCCCC[C@H](O)/C=C/C1=C(O[Si](C)(C)C)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	4818.0	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #31	CCCCC[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C)=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	4765.3	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #32	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	5000.0	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #33	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	4781.0	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #34	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	4813.3	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #35	CCCCC[C@H](O)/C=C/C1=C(O[Si](C)(C)C)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	4844.7	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #36	CCCCC[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C)=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	4795.7	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #37	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	5030.2	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #38	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	4797.4	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #39	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	4832.9	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #4	CCCCC[C@@H](/C=C/[C@H]1C(O[Si](C)(C)C)=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	4824.5	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #40	CCCCC[C@H](O)/C=C/C1=C(O[Si](C)(C)C)CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	4986.7	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #41	CCCCC[C@H](O)/C=C/C1=C(O[Si](C)(C)C)CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	4792.7	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #42	CCCCC[C@H](O)/C=C/C1=C(O[Si](C)(C)C)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	4817.3	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #43	CCCCC[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C)=CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	4953.2	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #44	CCCCC[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C)=CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	4756.4	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #45	CCCCC[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C)=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	4780.3	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #46	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	4953.0	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #47	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	5096.4	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #48	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	4975.9	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #49	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	4810.9	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #5	CCCCC[C@@H](/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	5026.2	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #50	CCCCC[C@H](O)/C=C/C1=C(O[Si](C)(C)C)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	4826.6	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #51	CCCCC[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C)=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	4774.0	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #52	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	5003.1	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #53	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	4787.3	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #54	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	4818.7	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #55	CCCCC[C@H](O)/C=C/C1=C(O[Si](C)(C)C)CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O	4969.2	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #56	CCCCC[C@H](O)/C=C/C1=C(O[Si](C)(C)C)CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	4778.5	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #57	CCCCC[C@H](O)/C=C/C1=C(O[Si](C)(C)C)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	4801.5	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #58	CCCCC[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C)=CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O	4926.5	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #59	CCCCC[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C)=CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	4742.3	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #6	CCCCC[C@@H](/C=C/[C@H]1C(=O)CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	4821.3	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #60	CCCCC[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C)=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	4766.2	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #61	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	4934.2	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #62	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O	5118.1	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #63	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	4956.0	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #64	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	4804.5	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #65	CCCCC[C@H](O)/C=C/C1=C(O[Si](C)(C)C)CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	4990.1	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #66	CCCCC[C@H](O)/C=C/C1=C(O[Si](C)(C)C)CC(SC[C@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	4792.8	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #67	CCCCC[C@H](O)/C=C/C1=C(O[Si](C)(C)C)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	4822.1	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #68	CCCCC[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C)=CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	4949.7	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #69	CCCCC[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C)=CC(SC[C@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	4757.1	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #7	CCCCC[C@@H](/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	4841.2	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #70	CCCCC[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C)=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	4785.6	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #71	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	4951.1	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #72	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	5098.5	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #73	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	4980.3	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #74	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	4829.1	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #75	CCCCC[C@H](O)/C=C/C1=C(O[Si](C)(C)C)CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	4951.7	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #76	CCCCC[C@H](O)/C=C/C1=C(O[Si](C)(C)C)CC(SC[C@@H](NC(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O	5069.4	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #77	CCCCC[C@H](O)/C=C/C1=C(O[Si](C)(C)C)CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	4964.5	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #78	CCCCC[C@H](O)/C=C/C1=C(O[Si](C)(C)C)CC(SC[C@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	4835.8	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #79	CCCCC[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C)=CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	4919.5	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #8	CCCCC[C@@H](/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4857.5	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #80	CCCCC[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C)=CC(SC[C@@H](NC(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O	5034.8	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #81	CCCCC[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C)=CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	4939.4	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #82	CCCCC[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C)=CC(SC[C@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	4785.5	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #83	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	4940.1	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #84	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	5052.5	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #85	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	5082.4	Semi standard non polar	33892256
S-(PGJ2)-glutathione,3TMS,isomer #9	CCCCC[C@@H](/C=C/C1=C(O[Si](C)(C)C)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	4905.6	Semi standard non polar	33892256
S-(PGJ2)-glutathione,1TBDMS,isomer #1	CCCCC[C@@H](/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	5390.6	Semi standard non polar	33892256
S-(PGJ2)-glutathione,1TBDMS,isomer #2	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	5405.2	Semi standard non polar	33892256
S-(PGJ2)-glutathione,1TBDMS,isomer #3	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O	5323.3	Semi standard non polar	33892256
S-(PGJ2)-glutathione,1TBDMS,isomer #4	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	5397.8	Semi standard non polar	33892256
S-(PGJ2)-glutathione,1TBDMS,isomer #5	CCCCC[C@H](O)/C=C/C1=C(O[Si](C)(C)C(C)(C)C)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O	5295.0	Semi standard non polar	33892256
S-(PGJ2)-glutathione,1TBDMS,isomer #6	CCCCC[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C(C)(C)C)=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O	5251.1	Semi standard non polar	33892256
S-(PGJ2)-glutathione,1TBDMS,isomer #7	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O	5508.4	Semi standard non polar	33892256
S-(PGJ2)-glutathione,1TBDMS,isomer #8	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	5313.4	Semi standard non polar	33892256
S-(PGJ2)-glutathione,1TBDMS,isomer #9	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	5323.7	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TBDMS,isomer #1	CCCCC[C@@H](/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	5375.4	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TBDMS,isomer #10	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	5449.0	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TBDMS,isomer #11	CCCCC[C@H](O)/C=C/C1=C(O[Si](C)(C)C(C)(C)C)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	5371.7	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TBDMS,isomer #12	CCCCC[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C(C)(C)C)=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	5338.8	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TBDMS,isomer #13	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	5581.4	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TBDMS,isomer #14	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	5397.2	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TBDMS,isomer #15	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	5401.9	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TBDMS,isomer #16	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	5398.6	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TBDMS,isomer #17	CCCCC[C@H](O)/C=C/C1=C(O[Si](C)(C)C(C)(C)C)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O	5330.5	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TBDMS,isomer #18	CCCCC[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C(C)(C)C)=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O	5290.0	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TBDMS,isomer #19	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O	5509.9	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TBDMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	5421.2	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TBDMS,isomer #20	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	5344.3	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TBDMS,isomer #21	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	5353.2	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TBDMS,isomer #22	CCCCC[C@H](O)/C=C/C1=C(O[Si](C)(C)C(C)(C)C)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	5373.7	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TBDMS,isomer #23	CCCCC[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C(C)(C)C)=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	5337.3	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TBDMS,isomer #24	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	5575.8	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TBDMS,isomer #25	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@H](C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	5390.4	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TBDMS,isomer #26	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	5400.1	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TBDMS,isomer #27	CCCCC[C@H](O)/C=C/C1=C(O[Si](C)(C)C(C)(C)C)CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O	5463.4	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TBDMS,isomer #28	CCCCC[C@H](O)/C=C/C1=C(O[Si](C)(C)C(C)(C)C)CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	5359.2	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TBDMS,isomer #29	CCCCC[C@H](O)/C=C/C1=C(O[Si](C)(C)C(C)(C)C)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	5360.4	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TBDMS,isomer #3	CCCCC[C@@H](/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	5417.3	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TBDMS,isomer #30	CCCCC[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C(C)(C)C)=CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O	5425.1	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TBDMS,isomer #31	CCCCC[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C(C)(C)C)=CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	5322.9	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TBDMS,isomer #32	CCCCC[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C(C)(C)C)=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	5329.3	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TBDMS,isomer #33	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	5499.3	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TBDMS,isomer #34	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O	5673.0	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TBDMS,isomer #35	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	5500.3	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TBDMS,isomer #36	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@H](C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	5348.0	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TBDMS,isomer #4	CCCCC[C@@H](/C=C/C1=C(O[Si](C)(C)C(C)(C)C)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	5395.4	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TBDMS,isomer #5	CCCCC[C@@H](/C=C/[C@H]1C(O[Si](C)(C)C(C)(C)C)=CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	5342.3	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TBDMS,isomer #6	CCCCC[C@@H](/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	5565.3	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TBDMS,isomer #7	CCCCC[C@@H](/C=C/[C@H]1C(=O)CC(SC[C@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	5361.1	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TBDMS,isomer #8	CCCCC[C@@H](/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	5375.5	Semi standard non polar	33892256
S-(PGJ2)-glutathione,2TBDMS,isomer #9	CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	5400.2	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-(PGJ2)-glutathione GC-MS (Non-derivatized) - 70eV, Positive	splash10-00r7-4100091000-46952d73cf49f21d796c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(PGJ2)-glutathione GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(PGJ2)-glutathione GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(PGJ2)-glutathione GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(PGJ2)-glutathione GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(PGJ2)-glutathione GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(PGJ2)-glutathione GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(PGJ2)-glutathione GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(PGJ2)-glutathione GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(PGJ2)-glutathione GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(PGJ2)-glutathione GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(PGJ2)-glutathione GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(PGJ2)-glutathione GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(PGJ2)-glutathione GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(PGJ2)-glutathione GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(PGJ2)-glutathione GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(PGJ2)-glutathione GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(PGJ2)-glutathione GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(PGJ2)-glutathione GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(PGJ2)-glutathione GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(PGJ2)-glutathione GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(PGJ2)-glutathione GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(PGJ2)-glutathione GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(PGJ2)-glutathione GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(PGJ2)-glutathione GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	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-(PGJ2)-glutathione 10V, Positive-QTOF	splash10-05i1-0011179000-3a9d05d089ebd11bca96	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(PGJ2)-glutathione 20V, Positive-QTOF	splash10-004s-3900461000-7a9b9f50ccdb2691cf24	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(PGJ2)-glutathione 40V, Positive-QTOF	splash10-0avi-9301310000-088da1467bdd55576e67	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(PGJ2)-glutathione 10V, Negative-QTOF	splash10-00xv-0016059000-846862813ec4ca3bccb0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(PGJ2)-glutathione 20V, Negative-QTOF	splash10-01ba-0009010000-c6932bc4c2554632d9cd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(PGJ2)-glutathione 40V, Negative-QTOF	splash10-0002-4903000000-3917652d16d7a5c14d59	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(PGJ2)-glutathione 10V, Positive-QTOF	splash10-0avi-0015119000-b1c1a7345ce9ce89d55e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(PGJ2)-glutathione 20V, Positive-QTOF	splash10-0bvj-2358879000-bf39e0dcc8c261c2fe94	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(PGJ2)-glutathione 40V, Positive-QTOF	splash10-001i-9400200000-eab9494ac2f19dc38772	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(PGJ2)-glutathione 10V, Negative-QTOF	splash10-006x-0020009000-0eeffb6f03dfce4e2814	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(PGJ2)-glutathione 20V, Negative-QTOF	splash10-0096-1930012000-a0f5bb24beb716a6f233	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(PGJ2)-glutathione 40V, Negative-QTOF	splash10-0006-9700000000-e10bf6a8bbfc904f8e17	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

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

FDB029278

KNApSAcK ID

Not Available

Chemspider ID

35032572

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481603

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

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

Enzymes

Enzyme Details

1. Glutathione S-transferase theta-2

General function:: Posttranslational modification, protein turnover, chaperones
Specific function:: Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. Has a sulfatase activity.
Gene Name:: GSTT2
Uniprot ID:: P0CG29
Molecular weight:: Not Available

Showing metabocard for S-(PGJ2)-glutathione (HMDB0013063)

MOL for HMDB0013063 (S-(PGJ2)-glutathione)

3D MOL for HMDB0013063 (S-(PGJ2)-glutathione)

3D SDF for HMDB0013063 (S-(PGJ2)-glutathione)

3D-SDF for HMDB0013063 (S-(PGJ2)-glutathione)

PDB for HMDB0013063 (S-(PGJ2)-glutathione)

3D PDB for HMDB0013063 (S-(PGJ2)-glutathione)

SMILES for HMDB0013063 (S-(PGJ2)-glutathione)

INCHI for HMDB0013063 (S-(PGJ2)-glutathione)

Structure for HMDB0013063 (S-(PGJ2)-glutathione)

3D Structure for HMDB0013063 (S-(PGJ2)-glutathione)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes