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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:12:28 UTC

Update Date

2021-09-14 15:47:06 UTC

HMDB ID

HMDB0013058

Secondary Accession Numbers

HMDB13058

Metabolite Identification

Common Name

S-(9-deoxy-delta9,12-PGD2)-glutathione

Description

The major dehydration product of prostaglandin D2, 9-deoxy-d9,d12(E)-prostaglandin D2, is a potent cytotoxic compound. Like other cytotoxic prostaglandins, this compound possesses an α,β-unsaturated ketone group to which cytotoxic activity has been attributed. This prostaglandin was found to readily conjugate with glutathione (GSH) in vitro. When 9-deoxy-d9,d12(E)-prostaglandin D2 was incubated with Chinese hamster ovary or hepatoma tissue culture cells, it was rapidly taken up and was recovered in the cell lysate primarily as a GSH conjugate in which the keto group at C-11 and the Δ12 double bond had been reduced. Identification of the GSH conjugate was accomplished by analysis by fast atom bombardment mass spectrometry following purification by high performance liquid chromatography. This GSH conjugate and its cysteinylglycinyl and cysteinyl metabolites were also identified in the cell culture medium. 9-Deoxy-d9,d12(E)-prostaglandin D2 inhibited cell proliferation of these two cell lines in a concentration dependent manner. Depletion of intracellular glutathione by treatment with diethyl maleate and buthionine sulfoximine decreased the amount of intracellular conjugated prostaglandin recovered, and significantly enhanced the antiproliferative effect of 9-deoxy-d9-d12(E)-prostaglandin D2 on the growth of these cell lines in a concentration dependent fashion. Intracellular GSH may modulate the antiproliferative activity of 9-deoxy-Δ9,Δ12(E)-prostaglandin D2 and, possibly, of other cytotoxic prostaglandins.

Structure

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

  Mrv1652303102016492D          

 44 44  0  0  1  0            999 V2000
   15.4713  -19.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7263  -18.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1742  -18.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4291  -17.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8771  -16.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1321  -15.8380    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9390  -15.6665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5800  -15.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8349  -14.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2829  -13.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4624  -13.9133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0499  -14.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2249  -14.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8124  -15.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2249  -16.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8124  -16.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2249  -17.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8124  -18.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9874  -18.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2249  -18.9147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1269  -13.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7400  -12.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4544  -13.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2081  -12.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3199  -12.9882    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0650  -12.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2580  -12.0320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0031  -11.2474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1960  -11.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6440  -11.6889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9411  -10.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4932   -9.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2382   -8.8935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4313   -8.7219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7902   -8.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5972   -8.4519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5353   -7.4958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7059  -12.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8990  -12.4736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9609  -13.4298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4089  -14.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6638  -14.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1117  -15.4405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4708  -14.9990    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  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  6  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
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 25 26  1  0  0  0  0
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 27 38  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
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 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

HMDB0013058
     RDKit          3D
S-(9-deoxy-delta9,12-PGD2)-glutathione
 91 91  0  0  0  0  0  0  0  0999 V2000
   -6.0661    3.9383   -3.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2591    3.3151   -2.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9676    2.1522   -2.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1333    2.3346   -0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7576    2.8485   -1.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0152    2.9576    0.2805 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7271    3.4591   -0.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7735    1.5781    0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9931    1.8636    2.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841    1.3906    2.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8466    1.5445    3.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188    1.5697    4.5858 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5055    1.6500    2.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    0.7090    1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4549   -0.6943    1.7243 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1604   -0.4283    1.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146   -0.5134   -0.0516 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0259   -0.9914    0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7354   -2.0082    1.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4696   -0.5775    0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3678   -1.4360    1.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7989   -0.9098    1.1264 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8644    0.4701    1.5633 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7244   -1.7914    1.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4419   -1.3747    2.7807 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7686   -3.1217    1.4945 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9140    0.2001   -1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359    1.1107   -1.7307 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5404    0.0630   -1.4722 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892    0.8718   -2.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4284    0.5387   -2.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0539   -0.3537   -2.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1340    1.2973   -3.7202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498    0.5023    1.2983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6426   -0.8773    1.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458   -1.9265    0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523   -2.6844   -0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3028   -2.4862   -0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1613   -3.6404    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928   -4.8952   -0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6717   -5.5430   -0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0378   -5.8196   -1.6143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1149   -5.8560    0.6548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3452    4.1488   -4.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1751    3.3154   -3.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8758    4.9448   -3.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0516    1.2964   -0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7049    2.9090   -0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229    3.8750   -1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1497    2.2065   -1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5315    3.5953    1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5715    4.3015    0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2894    0.9689    0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7374    1.0793    1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4188    2.4532    2.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038    1.3878    3.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6543    2.7061    2.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7786    1.3566    0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    0.5772    1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550   -1.1910    1.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400   -1.6448   -0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3269    0.6504   -0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5611    0.4947    0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7719   -0.6992   -0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0305   -1.3865    2.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3342   -2.4933    0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0311   -0.9134    0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4993    1.0813    0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3427    0.5585    2.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1118   -3.8262    2.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899   -0.6570   -0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5421    0.6618   -3.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0513    1.9613   -2.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787    2.3148   -3.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3415    0.8015    0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2927   -1.1715    2.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7224   -0.8362    1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685   -2.1712    0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3089   -3.4230   -0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6336   -1.5462    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5020   -2.2551   -1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2463   -3.3302   -0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9919   -3.8837    1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2837   -4.7349   -1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8120   -5.6012   -0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793   -6.2252    0.6859 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  1  0
  9 10  2  0
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 11 13  1  0
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 15 16  1  0
 16 17  1  0
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 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
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 28 30  1  0
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 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
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 39 40  1  0
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 35 10  1  0
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  3 50  1  0
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 38 84  1  0
 39 85  1  0
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 40 87  1  0
 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
   15.4713  -19.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7263  -18.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1742  -18.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4291  -17.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8771  -16.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1321  -15.8380    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9390  -15.6665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5800  -15.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8349  -14.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2829  -13.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4624  -13.9133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0499  -14.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2249  -14.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8124  -15.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2249  -16.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8124  -16.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2249  -17.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8124  -18.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9874  -18.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2249  -18.9147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1269  -13.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7400  -12.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4544  -13.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2081  -12.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3199  -12.9882    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0650  -12.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2580  -12.0320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0031  -11.2474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1960  -11.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6440  -11.6889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9411  -10.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4932   -9.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2382   -8.8935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4313   -8.7219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7902   -8.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5972   -8.4519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5353   -7.4958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7059  -12.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8990  -12.4736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9609  -13.4298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4089  -14.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6638  -14.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1117  -15.4405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4708  -14.9990    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  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  6  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  1  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>
HMDB0013058

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC[C@H](O)C\C=C1/[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/h4,7,13,19,21-23,25,34H,2-3,5-6,8-12,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b7-4-,20-13+/t19-,21-,22+,23-,25?/m0/s1

> <INCHI_KEY>
RPHLHZIDWIFTII-RJQMMLODSA-N

> <FORMULA>
C30H47N3O10S

> <MOLECULAR_WEIGHT>
641.773

> <EXACT_MASS>
641.298215429

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
68.49230058360743

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.05

> <JCHEM_LOGP>
-0.9181141483651378

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.6339188661969435

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.807211554931743

> <JCHEM_PKA_STRONGEST_BASIC>
9.311520757216034

> <JCHEM_POLAR_SURFACE_AREA>
233.41999999999996

> <JCHEM_REFRACTIVITY>
164.95140000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013058
     RDKit          3D
S-(9-deoxy-delta9,12-PGD2)-glutathione
 91 91  0  0  0  0  0  0  0  0999 V2000
   -6.0661    3.9383   -3.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2591    3.3151   -2.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9676    2.1522   -2.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1333    2.3346   -0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7576    2.8485   -1.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0152    2.9576    0.2805 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7271    3.4591   -0.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7735    1.5781    0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9931    1.8636    2.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841    1.3906    2.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8466    1.5445    3.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188    1.5697    4.5858 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5055    1.6500    2.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    0.7090    1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4549   -0.6943    1.7243 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1604   -0.4283    1.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146   -0.5134   -0.0516 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0499   -0.2121   -0.0919 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0259   -0.9914    0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7354   -2.0082    1.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4696   -0.5775    0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3678   -1.4360    1.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7989   -0.9098    1.1264 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8644    0.4701    1.5633 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7244   -1.7914    1.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4419   -1.3747    2.7807 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7686   -3.1217    1.4945 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9140    0.2001   -1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359    1.1107   -1.7307 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5404    0.0630   -1.4722 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892    0.8718   -2.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4284    0.5387   -2.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0539   -0.3537   -2.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1340    1.2973   -3.7202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498    0.5023    1.2983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6426   -0.8773    1.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458   -1.9265    0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523   -2.6844   -0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3028   -2.4862   -0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1613   -3.6404    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928   -4.8952   -0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6717   -5.5430   -0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0378   -5.8196   -1.6143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1149   -5.8560    0.6548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3452    4.1488   -4.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1751    3.3154   -3.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8758    4.9448   -3.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9767    2.9946   -3.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8610    4.1046   -2.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9498    1.7043   -1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5147    1.3159   -2.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0516    1.2964   -0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7049    2.9090   -0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229    3.8750   -1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1497    2.2065   -1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5315    3.5953    1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5715    4.3015    0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2894    0.9689    0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7374    1.0793    1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4188    2.4532    2.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038    1.3878    3.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6543    2.7061    2.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7786    1.3566    0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    0.5772    1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550   -1.1910    1.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400   -1.6448   -0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3269    0.6504   -0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5611    0.4947    0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7719   -0.6992   -0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0305   -1.3865    2.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3342   -2.4933    0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0311   -0.9134    0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4993    1.0813    0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3427    0.5585    2.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1118   -3.8262    2.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899   -0.6570   -0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5421    0.6618   -3.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0513    1.9613   -2.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787    2.3148   -3.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3415    0.8015    0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2927   -1.1715    2.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7224   -0.8362    1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685   -2.1712    0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3089   -3.4230   -0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6336   -1.5462    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5020   -2.2551   -1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2463   -3.3302   -0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9919   -3.8837    1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2837   -4.7349   -1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8120   -5.6012   -0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793   -6.2252    0.6859 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  1  0
  9 10  2  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
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 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
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 21 68  1  0
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 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
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 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      28.880 -36.247   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      29.356 -34.782   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.325 -33.638   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.801 -32.173   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.771 -31.029   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.247 -29.564   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      29.753 -29.244   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      27.216 -28.420   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.692 -26.955   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.661 -25.811   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.130 -25.971   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.360 -27.305   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.820 -27.305   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.050 -28.639   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.820 -29.973   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.050 -31.306   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.820 -32.640   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.050 -33.974   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      20.510 -33.974   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      22.820 -35.307   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      24.504 -24.565   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.648 -23.534   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.982 -24.304   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      28.388 -23.678   0.000  0.00  0.00           O+0
HETATM   25  S   UNK     0      22.997 -24.245   0.000  0.00  0.00           S+0
HETATM   26  C   UNK     0      22.521 -22.780   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.015 -22.460   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      20.539 -20.995   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      19.033 -20.675   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      18.002 -21.819   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      18.557 -19.210   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.587 -18.066   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.111 -16.601   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      17.605 -16.281   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      20.142 -15.457   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      21.648 -15.777   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      19.666 -13.992   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      19.984 -23.604   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      18.478 -23.284   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0      20.460 -25.069   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      19.430 -26.213   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      19.906 -27.678   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      18.875 -28.822   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      21.412 -27.998   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    HMDB0013058
HETATM    1  C1  UNL     1      -6.066   3.938  -3.571  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.259   3.315  -2.918  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.968   2.152  -2.055  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.133   2.335  -0.845  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.758   2.848  -1.012  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.015   2.958   0.280  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.727   3.459  -0.007  1.00  0.00           O  
HETATM    8  C7  UNL     1      -3.774   1.578   0.879  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.993   1.864   2.120  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.784   1.391   2.274  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.847   1.544   3.385  1.00  0.00           C  
HETATM   12  O2  UNL     1      -1.219   1.570   4.586  1.00  0.00           O  
HETATM   13  C11 UNL     1       0.505   1.650   2.768  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.358   0.709   1.587  1.00  0.00           C  
HETATM   15  S1  UNL     1       1.455  -0.694   1.724  1.00  0.00           S  
HETATM   16  C13 UNL     1       3.160  -0.428   1.401  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.615  -0.513  -0.052  1.00  0.00           C  
HETATM   18  N1  UNL     1       5.050  -0.212  -0.092  1.00  0.00           N  
HETATM   19  C15 UNL     1       6.026  -0.991   0.546  1.00  0.00           C  
HETATM   20  O3  UNL     1       5.735  -2.008   1.193  1.00  0.00           O  
HETATM   21  C16 UNL     1       7.470  -0.578   0.446  1.00  0.00           C  
HETATM   22  C17 UNL     1       8.368  -1.436   1.291  1.00  0.00           C  
HETATM   23  C18 UNL     1       9.799  -0.910   1.126  1.00  0.00           C  
HETATM   24  N2  UNL     1       9.864   0.470   1.563  1.00  0.00           N  
HETATM   25  C19 UNL     1      10.724  -1.791   1.863  1.00  0.00           C  
HETATM   26  O4  UNL     1      11.442  -1.375   2.781  1.00  0.00           O  
HETATM   27  O5  UNL     1      10.769  -3.122   1.495  1.00  0.00           O  
HETATM   28  C20 UNL     1       2.914   0.200  -1.056  1.00  0.00           C  
HETATM   29  O6  UNL     1       3.536   1.111  -1.731  1.00  0.00           O  
HETATM   30  N3  UNL     1       1.540   0.063  -1.472  1.00  0.00           N  
HETATM   31  C21 UNL     1       0.989   0.872  -2.516  1.00  0.00           C  
HETATM   32  C22 UNL     1      -0.428   0.539  -2.749  1.00  0.00           C  
HETATM   33  O7  UNL     1      -1.054  -0.354  -2.162  1.00  0.00           O  
HETATM   34  O8  UNL     1      -1.134   1.297  -3.720  1.00  0.00           O  
HETATM   35  C23 UNL     1      -1.050   0.502   1.298  1.00  0.00           C  
HETATM   36  C24 UNL     1      -1.643  -0.877   1.601  1.00  0.00           C  
HETATM   37  C25 UNL     1      -1.146  -1.926   0.733  1.00  0.00           C  
HETATM   38  C26 UNL     1      -1.852  -2.684  -0.116  1.00  0.00           C  
HETATM   39  C27 UNL     1      -3.303  -2.486  -0.244  1.00  0.00           C  
HETATM   40  C28 UNL     1      -4.161  -3.640   0.118  1.00  0.00           C  
HETATM   41  C29 UNL     1      -3.993  -4.895  -0.654  1.00  0.00           C  
HETATM   42  C30 UNL     1      -2.672  -5.543  -0.569  1.00  0.00           C  
HETATM   43  O9  UNL     1      -2.038  -5.820  -1.614  1.00  0.00           O  
HETATM   44  O10 UNL     1      -2.115  -5.856   0.655  1.00  0.00           O  
HETATM   45  H1  UNL     1      -6.345   4.149  -4.664  1.00  0.00           H  
HETATM   46  H2  UNL     1      -5.175   3.315  -3.647  1.00  0.00           H  
HETATM   47  H3  UNL     1      -5.876   4.945  -3.097  1.00  0.00           H  
HETATM   48  H4  UNL     1      -7.977   2.995  -3.731  1.00  0.00           H  
HETATM   49  H5  UNL     1      -7.861   4.105  -2.365  1.00  0.00           H  
HETATM   50  H6  UNL     1      -7.950   1.704  -1.703  1.00  0.00           H  
HETATM   51  H7  UNL     1      -6.515   1.316  -2.657  1.00  0.00           H  
HETATM   52  H8  UNL     1      -6.052   1.296  -0.368  1.00  0.00           H  
HETATM   53  H9  UNL     1      -6.705   2.909  -0.069  1.00  0.00           H  
HETATM   54  H10 UNL     1      -4.723   3.875  -1.467  1.00  0.00           H  
HETATM   55  H11 UNL     1      -4.150   2.206  -1.698  1.00  0.00           H  
HETATM   56  H12 UNL     1      -4.531   3.595   1.028  1.00  0.00           H  
HETATM   57  H13 UNL     1      -2.571   4.302   0.498  1.00  0.00           H  
HETATM   58  H14 UNL     1      -3.289   0.969   0.141  1.00  0.00           H  
HETATM   59  H15 UNL     1      -4.737   1.079   1.160  1.00  0.00           H  
HETATM   60  H16 UNL     1      -3.419   2.453   2.894  1.00  0.00           H  
HETATM   61  H17 UNL     1       1.304   1.388   3.463  1.00  0.00           H  
HETATM   62  H18 UNL     1       0.654   2.706   2.481  1.00  0.00           H  
HETATM   63  H19 UNL     1       0.779   1.357   0.721  1.00  0.00           H  
HETATM   64  H20 UNL     1       3.523   0.577   1.755  1.00  0.00           H  
HETATM   65  H21 UNL     1       3.755  -1.191   1.961  1.00  0.00           H  
HETATM   66  H22 UNL     1       3.540  -1.645  -0.236  1.00  0.00           H  
HETATM   67  H23 UNL     1       5.327   0.650  -0.641  1.00  0.00           H  
HETATM   68  H24 UNL     1       7.561   0.495   0.703  1.00  0.00           H  
HETATM   69  H25 UNL     1       7.772  -0.699  -0.625  1.00  0.00           H  
HETATM   70  H26 UNL     1       8.030  -1.387   2.336  1.00  0.00           H  
HETATM   71  H27 UNL     1       8.334  -2.493   0.971  1.00  0.00           H  
HETATM   72  H28 UNL     1      10.031  -0.913   0.021  1.00  0.00           H  
HETATM   73  H29 UNL     1       9.499   1.081   0.801  1.00  0.00           H  
HETATM   74  H30 UNL     1       9.343   0.559   2.446  1.00  0.00           H  
HETATM   75  H31 UNL     1      11.112  -3.826   2.131  1.00  0.00           H  
HETATM   76  H32 UNL     1       0.990  -0.657  -0.961  1.00  0.00           H  
HETATM   77  H33 UNL     1       1.542   0.662  -3.478  1.00  0.00           H  
HETATM   78  H34 UNL     1       1.051   1.961  -2.329  1.00  0.00           H  
HETATM   79  H35 UNL     1      -1.079   2.315  -3.701  1.00  0.00           H  
HETATM   80  H36 UNL     1      -1.342   0.801   0.251  1.00  0.00           H  
HETATM   81  H37 UNL     1      -1.293  -1.171   2.655  1.00  0.00           H  
HETATM   82  H38 UNL     1      -2.722  -0.836   1.709  1.00  0.00           H  
HETATM   83  H39 UNL     1      -0.068  -2.171   0.749  1.00  0.00           H  
HETATM   84  H40 UNL     1      -1.309  -3.423  -0.692  1.00  0.00           H  
HETATM   85  H41 UNL     1      -3.634  -1.546   0.232  1.00  0.00           H  
HETATM   86  H42 UNL     1      -3.502  -2.255  -1.367  1.00  0.00           H  
HETATM   87  H43 UNL     1      -5.246  -3.330  -0.012  1.00  0.00           H  
HETATM   88  H44 UNL     1      -3.992  -3.884   1.209  1.00  0.00           H  
HETATM   89  H45 UNL     1      -4.284  -4.735  -1.743  1.00  0.00           H  
HETATM   90  H46 UNL     1      -4.812  -5.601  -0.305  1.00  0.00           H  
HETATM   91  H47 UNL     1      -1.179  -6.225   0.686  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   58   59
CONECT    9   10   10   60
CONECT   10   11   35
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

HMDB0013058
     RDKit          3D
S-(9-deoxy-delta9,12-PGD2)-glutathione
 91 91  0  0  0  0  0  0  0  0999 V2000
   -6.0661    3.9383   -3.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2591    3.3151   -2.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9676    2.1522   -2.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1333    2.3346   -0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7576    2.8485   -1.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0152    2.9576    0.2805 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7271    3.4591   -0.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7735    1.5781    0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9931    1.8636    2.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841    1.3906    2.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8466    1.5445    3.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188    1.5697    4.5858 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5055    1.6500    2.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    0.7090    1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4549   -0.6943    1.7243 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1604   -0.4283    1.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146   -0.5134   -0.0516 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0499   -0.2121   -0.0919 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0259   -0.9914    0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7354   -2.0082    1.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4696   -0.5775    0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3678   -1.4360    1.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7989   -0.9098    1.1264 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8644    0.4701    1.5633 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7244   -1.7914    1.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4419   -1.3747    2.7807 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7686   -3.1217    1.4945 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9140    0.2001   -1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359    1.1107   -1.7307 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5404    0.0630   -1.4722 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892    0.8718   -2.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4284    0.5387   -2.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0539   -0.3537   -2.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1340    1.2973   -3.7202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498    0.5023    1.2983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6426   -0.8773    1.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458   -1.9265    0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523   -2.6844   -0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3028   -2.4862   -0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1613   -3.6404    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928   -4.8952   -0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6717   -5.5430   -0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0378   -5.8196   -1.6143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1149   -5.8560    0.6548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3452    4.1488   -4.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1751    3.3154   -3.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8758    4.9448   -3.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9767    2.9946   -3.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8610    4.1046   -2.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9498    1.7043   -1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5147    1.3159   -2.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0516    1.2964   -0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7049    2.9090   -0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229    3.8750   -1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1497    2.2065   -1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5315    3.5953    1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5715    4.3015    0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2894    0.9689    0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7374    1.0793    1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4188    2.4532    2.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038    1.3878    3.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6543    2.7061    2.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7786    1.3566    0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    0.5772    1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550   -1.1910    1.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400   -1.6448   -0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3269    0.6504   -0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5611    0.4947    0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7719   -0.6992   -0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0305   -1.3865    2.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3342   -2.4933    0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0311   -0.9134    0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4993    1.0813    0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3427    0.5585    2.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1118   -3.8262    2.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899   -0.6570   -0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5421    0.6618   -3.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0513    1.9613   -2.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787    2.3148   -3.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3415    0.8015    0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2927   -1.1715    2.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7224   -0.8362    1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685   -2.1712    0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3089   -3.4230   -0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6336   -1.5462    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5020   -2.2551   -1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2463   -3.3302   -0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9919   -3.8837    1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2837   -4.7349   -1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8120   -5.6012   -0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793   -6.2252    0.6859 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  1  0
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  6 56  1  1
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 44 91  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
S-(9-Deoxy-δ9,12-PGD2)-glutathione	Generator
(5Z)-7-[(1S,2E)-5-{[(2R)-2-{[(4R)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulfanyl}-2-[(3S)-3-hydroxyoctylidene]-3-oxocyclopentyl]hept-5-enoate	Generator
(5Z)-7-[(1S,2E)-5-{[(2R)-2-{[(4R)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulphanyl}-2-[(3S)-3-hydroxyoctylidene]-3-oxocyclopentyl]hept-5-enoate	Generator
(5Z)-7-[(1S,2E)-5-{[(2R)-2-{[(4R)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulphanyl}-2-[(3S)-3-hydroxyoctylidene]-3-oxocyclopentyl]hept-5-enoic acid	Generator

Chemical Formula

C₃₀H₄₇N₃O₁₀S

Average Molecular Weight

641.773

Monoisotopic Molecular Weight

641.298215429

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CCCCC[C@H](O)C\C=C1/[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/h4,7,13,19,21-23,25,34H,2-3,5-6,8-12,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b7-4-,20-13+/t19-,21-,22+,23-,25?/m0/s1

InChI Key

RPHLHZIDWIFTII-RJQMMLODSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Gamma-glutamyl alpha peptide
Glutamine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Cysteine or derivatives
Alpha-amino acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
D-alpha-amino acid
Tricarboxylic acid or derivatives
N-acyl-amine
Fatty acyl
Fatty amide
Cyclopentanol
Cyclic alcohol
Secondary alcohol
Amino acid
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
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: HMDB0013058)

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	0.013 g/L	ALOGPS
logP	-1	ALOGPS
logP	-0.92	ChemAxon
logS	-4.7	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	164.95 m³·mol⁻¹	ChemAxon
Polarizability	68.49 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
DeepCCS	[M+H]+	248.06	30932474
DeepCCS	[M-H]-	246.235	30932474
DeepCCS	[M-2H]-	279.476	30932474
DeepCCS	[M+Na]+	253.666	30932474
AllCCS	[M+H]+	252.5	32859911
AllCCS	[M+H-H2O]+	251.8	32859911
AllCCS	[M+NH4]+	253.2	32859911
AllCCS	[M+Na]+	253.4	32859911
AllCCS	[M-H]-	243.7	32859911
AllCCS	[M+Na-2H]-	247.6	32859911
AllCCS	[M+HCOO]-	252.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
S-(9-deoxy-delta9,12-PGD2)-glutathione	CCCCC[C@H](O)C\C=C1/[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	7385.1	Standard polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione	CCCCC[C@H](O)C\C=C1/[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	3878.1	Standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione	CCCCC[C@H](O)C\C=C1/[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	5326.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
S-(9-deoxy-delta9,12-PGD2)-glutathione,1TMS,isomer #1	CCCCC[C@@H](C/C=C1/C(=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	5214.4	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,1TMS,isomer #2	CCCCC[C@H](O)C/C=C1/C(=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	5167.2	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,1TMS,isomer #3	CCCCC[C@H](O)C/C=C1/C(=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	5125.3	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,1TMS,isomer #4	CCCCC[C@H](O)C/C=C1/C(=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	5163.0	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-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	5258.7	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,1TMS,isomer #6	CCCCC[C@H](O)C/C=C1/C(=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	5279.9	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,1TMS,isomer #7	CCCCC[C@H](O)C/C=C1/C(=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	5119.2	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,1TMS,isomer #8	CCCCC[C@H](O)C/C=C1/C(=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	5138.0	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TMS,isomer #1	CCCCC[C@@H](C/C=C1/C(=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	5026.7	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TMS,isomer #10	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	5094.0	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TMS,isomer #11	CCCCC[C@H](O)C/C=C1/C(=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	5127.6	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TMS,isomer #12	CCCCC[C@H](O)C/C=C1/C(=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	4948.1	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TMS,isomer #13	CCCCC[C@H](O)C/C=C1/C(=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	4975.0	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TMS,isomer #14	CCCCC[C@H](O)C/C=C1/C(=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	4983.0	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TMS,isomer #15	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	5073.1	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TMS,isomer #16	CCCCC[C@H](O)C/C=C1/C(=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	5111.3	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TMS,isomer #17	CCCCC[C@H](O)C/C=C1/C(=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	4919.9	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TMS,isomer #18	CCCCC[C@H](O)C/C=C1/C(=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	4949.8	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TMS,isomer #19	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	5102.5	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TMS,isomer #2	CCCCC[C@@H](C/C=C1/C(=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	5045.5	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TMS,isomer #20	CCCCC[C@H](O)C/C=C1/C(=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	5128.8	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TMS,isomer #21	CCCCC[C@H](O)C/C=C1/C(=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	4946.0	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TMS,isomer #22	CCCCC[C@H](O)C/C=C1/C(=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	4994.8	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TMS,isomer #23	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	5235.6	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TMS,isomer #24	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	5076.6	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TMS,isomer #25	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	5087.0	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TMS,isomer #26	CCCCC[C@H](O)C/C=C1/C(=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	5078.0	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TMS,isomer #27	CCCCC[C@H](O)C/C=C1/C(=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	5285.0	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TMS,isomer #28	CCCCC[C@H](O)C/C=C1/C(=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	5099.3	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TMS,isomer #29	CCCCC[C@H](O)C/C=C1/C(=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	4933.0	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TMS,isomer #3	CCCCC[C@@H](C/C=C1/C(=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	5037.6	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-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	5147.2	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TMS,isomer #5	CCCCC[C@@H](C/C=C1/C(=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	5182.1	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TMS,isomer #6	CCCCC[C@@H](C/C=C1/C(=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	5009.6	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TMS,isomer #7	CCCCC[C@@H](C/C=C1/C(=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	5027.4	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TMS,isomer #8	CCCCC[C@H](O)C/C=C1/C(=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	4976.5	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TMS,isomer #9	CCCCC[C@H](O)C/C=C1/C(=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	5005.3	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #1	CCCCC[C@@H](C/C=C1/C(=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	4902.7	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #10	CCCCC[C@@H](C/C=C1/C(=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	4856.9	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #11	CCCCC[C@@H](C/C=C1/C(=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	4889.6	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #12	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	5025.2	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #13	CCCCC[C@@H](C/C=C1/C(=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	5041.4	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #14	CCCCC[C@@H](C/C=C1/C(=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	4852.4	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #15	CCCCC[C@@H](C/C=C1/C(=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	4880.3	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #16	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	5152.1	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #17	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	5003.2	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #18	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	5011.5	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #19	CCCCC[C@@H](C/C=C1/C(=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	5007.5	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #2	CCCCC[C@@H](C/C=C1/C(=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	4890.8	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #20	CCCCC[C@@H](C/C=C1/C(=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	5132.1	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #21	CCCCC[C@@H](C/C=C1/C(=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	5029.3	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #22	CCCCC[C@@H](C/C=C1/C(=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	4882.7	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #23	CCCCC[C@H](O)C/C=C1/C(=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	4862.3	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #24	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	4962.9	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #25	CCCCC[C@H](O)C/C=C1/C(=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	4988.7	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #26	CCCCC[C@H](O)C/C=C1/C(=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	4787.4	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #27	CCCCC[C@H](O)C/C=C1/C(=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	4822.8	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #28	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	4992.0	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #29	CCCCC[C@H](O)C/C=C1/C(=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	5009.1	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-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	5009.3	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #30	CCCCC[C@H](O)C/C=C1/C(=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	4793.5	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #31	CCCCC[C@H](O)C/C=C1/C(=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	4840.7	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #32	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	5105.9	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #33	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	4938.2	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #34	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	4949.0	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #35	CCCCC[C@H](O)C/C=C1/C(=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	4939.5	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #36	CCCCC[C@H](O)C/C=C1/C(=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	5080.1	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #37	CCCCC[C@H](O)C/C=C1/C(=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	4971.5	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #38	CCCCC[C@H](O)C/C=C1/C(=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	4817.8	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #39	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	4970.5	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #4	CCCCC[C@@H](C/C=C1/C(=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	5034.6	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #40	CCCCC[C@H](O)C/C=C1/C(=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	5000.3	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #41	CCCCC[C@H](O)C/C=C1/C(=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	4793.3	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #42	CCCCC[C@H](O)C/C=C1/C(=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	4838.0	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #43	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	5095.9	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #44	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	4927.0	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #45	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	4943.6	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #46	CCCCC[C@H](O)C/C=C1/C(=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	4935.3	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #47	CCCCC[C@H](O)C/C=C1/C(=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	5121.0	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #48	CCCCC[C@H](O)C/C=C1/C(=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	4962.0	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #49	CCCCC[C@H](O)C/C=C1/C(=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	4820.3	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #5	CCCCC[C@@H](C/C=C1/C(=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	4854.2	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-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[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)[C@H]1C/C=C\CCCC(=O)O	5112.5	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #51	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	4933.1	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #52	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	4957.1	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #53	CCCCC[C@H](O)C/C=C1/C(=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	4940.5	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #54	CCCCC[C@H](O)C/C=C1/C(=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	5092.5	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #55	CCCCC[C@H](O)C/C=C1/C(=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	4984.0	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #56	CCCCC[C@H](O)C/C=C1/C(=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	4837.9	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #57	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	5064.2	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #58	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	5198.1	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #59	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	5084.1	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #6	CCCCC[C@@H](C/C=C1/C(=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	4879.6	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #60	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	4950.4	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #61	CCCCC[C@H](O)C/C=C1/C(=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	4943.3	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #62	CCCCC[C@H](O)C/C=C1/C(=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	5063.0	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #63	CCCCC[C@H](O)C/C=C1/C(=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	5090.4	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #7	CCCCC[C@@H](C/C=C1/C(=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	4910.9	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #8	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	5032.6	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #9	CCCCC[C@@H](C/C=C1/C(=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	5051.1	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,1TBDMS,isomer #1	CCCCC[C@@H](C/C=C1/C(=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	5369.1	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,1TBDMS,isomer #2	CCCCC[C@H](O)C/C=C1/C(=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	5391.3	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,1TBDMS,isomer #3	CCCCC[C@H](O)C/C=C1/C(=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	5339.9	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,1TBDMS,isomer #4	CCCCC[C@H](O)C/C=C1/C(=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	5383.7	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-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	5462.3	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,1TBDMS,isomer #6	CCCCC[C@H](O)C/C=C1/C(=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	5476.6	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,1TBDMS,isomer #7	CCCCC[C@H](O)C/C=C1/C(=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	5325.4	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,1TBDMS,isomer #8	CCCCC[C@H](O)C/C=C1/C(=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	5336.8	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TBDMS,isomer #1	CCCCC[C@@H](C/C=C1/C(=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	5408.6	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TBDMS,isomer #10	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	5533.2	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TBDMS,isomer #11	CCCCC[C@H](O)C/C=C1/C(=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	5546.3	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TBDMS,isomer #12	CCCCC[C@H](O)C/C=C1/C(=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	5387.4	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TBDMS,isomer #13	CCCCC[C@H](O)C/C=C1/C(=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	5400.9	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TBDMS,isomer #14	CCCCC[C@H](O)C/C=C1/C(=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	5415.6	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TBDMS,isomer #15	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	5482.6	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TBDMS,isomer #16	CCCCC[C@H](O)C/C=C1/C(=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	5496.5	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TBDMS,isomer #17	CCCCC[C@H](O)C/C=C1/C(=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	5346.8	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TBDMS,isomer #18	CCCCC[C@H](O)C/C=C1/C(=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	5365.0	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TBDMS,isomer #19	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	5533.2	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TBDMS,isomer #2	CCCCC[C@@H](C/C=C1/C(=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	5443.9	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TBDMS,isomer #20	CCCCC[C@H](O)C/C=C1/C(=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	5540.7	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TBDMS,isomer #21	CCCCC[C@H](O)C/C=C1/C(=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	5384.5	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TBDMS,isomer #22	CCCCC[C@H](O)C/C=C1/C(=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	5404.2	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TBDMS,isomer #23	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	5595.5	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TBDMS,isomer #24	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	5501.1	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TBDMS,isomer #25	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	5497.2	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TBDMS,isomer #26	CCCCC[C@H](O)C/C=C1/C(=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	5486.4	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TBDMS,isomer #27	CCCCC[C@H](O)C/C=C1/C(=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	5648.0	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TBDMS,isomer #28	CCCCC[C@H](O)C/C=C1/C(=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	5496.7	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TBDMS,isomer #29	CCCCC[C@H](O)C/C=C1/C(=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	5354.7	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TBDMS,isomer #3	CCCCC[C@@H](C/C=C1/C(=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	5437.7	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-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	5525.7	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TBDMS,isomer #5	CCCCC[C@@H](C/C=C1/C(=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	5539.0	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TBDMS,isomer #6	CCCCC[C@@H](C/C=C1/C(=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	5390.2	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TBDMS,isomer #7	CCCCC[C@@H](C/C=C1/C(=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	5404.8	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TBDMS,isomer #8	CCCCC[C@H](O)C/C=C1/C(=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	5410.4	Semi standard non polar	33892256
S-(9-deoxy-delta9,12-PGD2)-glutathione,2TBDMS,isomer #9	CCCCC[C@H](O)C/C=C1/C(=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	5440.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - S-(9-deoxy-delta9,12-PGD2)-glutathione GC-MS (Non-derivatized) - 70eV, Positive	splash10-00r5-2100091000-fc3f2ec8b2bcc776a36d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(9-deoxy-delta9,12-PGD2)-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-(9-deoxy-delta9,12-PGD2)-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-(9-deoxy-delta9,12-PGD2)-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-(9-deoxy-delta9,12-PGD2)-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-(9-deoxy-delta9,12-PGD2)-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-(9-deoxy-delta9,12-PGD2)-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-(9-deoxy-delta9,12-PGD2)-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-(9-deoxy-delta9,12-PGD2)-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-(9-deoxy-delta9,12-PGD2)-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-(9-deoxy-delta9,12-PGD2)-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-(9-deoxy-delta9,12-PGD2)-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-(9-deoxy-delta9,12-PGD2)-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-(9-deoxy-delta9,12-PGD2)-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-(9-deoxy-delta9,12-PGD2)-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-(9-deoxy-delta9,12-PGD2)-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-(9-deoxy-delta9,12-PGD2)-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-(9-deoxy-delta9,12-PGD2)-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-(9-deoxy-delta9,12-PGD2)-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-(9-deoxy-delta9,12-PGD2)-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-(9-deoxy-delta9,12-PGD2)-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-(9-deoxy-delta9,12-PGD2)-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-(9-deoxy-delta9,12-PGD2)-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-(9-deoxy-delta9,12-PGD2)-glutathione GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(9-deoxy-delta9,12-PGD2)-glutathione GC-MS (TMS_2_16) - 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-(9-deoxy-delta9,12-PGD2)-glutathione 10V, Positive-QTOF	splash10-05i1-0111179000-0fc19bc8865c63212e38	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(9-deoxy-delta9,12-PGD2)-glutathione 20V, Positive-QTOF	splash10-004s-5801591000-016e9a8877d2f1872558	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(9-deoxy-delta9,12-PGD2)-glutathione 40V, Positive-QTOF	splash10-070i-9640430000-4a917df721ce22c3fdd1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(9-deoxy-delta9,12-PGD2)-glutathione 10V, Negative-QTOF	splash10-00xv-0017059000-db67d08d5927b114bdae	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(9-deoxy-delta9,12-PGD2)-glutathione 20V, Negative-QTOF	splash10-01ba-1009010000-77f5685d6bf480fcd767	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(9-deoxy-delta9,12-PGD2)-glutathione 40V, Negative-QTOF	splash10-0002-4903000000-d59fff148aca87e4980c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(9-deoxy-delta9,12-PGD2)-glutathione 10V, Positive-QTOF	splash10-0avl-0016119000-db336fdfdabc63420580	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(9-deoxy-delta9,12-PGD2)-glutathione 20V, Positive-QTOF	splash10-0a6r-7659657000-a6ae269151b28769ace2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(9-deoxy-delta9,12-PGD2)-glutathione 40V, Positive-QTOF	splash10-001i-9200210000-eff1088b6c8034713cf8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(9-deoxy-delta9,12-PGD2)-glutathione 10V, Negative-QTOF	splash10-006x-0020009000-164f0884dafda8f7808d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(9-deoxy-delta9,12-PGD2)-glutathione 20V, Negative-QTOF	splash10-0096-1930012000-f9b63e648f7d2daa319d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(9-deoxy-delta9,12-PGD2)-glutathione 40V, Negative-QTOF	splash10-0006-9700000000-782640093e9d989b10c9	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

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

FDB029273

KNApSAcK ID

Not Available

Chemspider ID

35032567

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481598

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

Showing metabocard for S-(9-deoxy-delta9,12-PGD2)-glutathione (HMDB0013058)

MOL for HMDB0013058 (S-(9-deoxy-delta9,12-PGD2)-glutathione)

3D MOL for HMDB0013058 (S-(9-deoxy-delta9,12-PGD2)-glutathione)

3D SDF for HMDB0013058 (S-(9-deoxy-delta9,12-PGD2)-glutathione)

3D-SDF for HMDB0013058 (S-(9-deoxy-delta9,12-PGD2)-glutathione)

PDB for HMDB0013058 (S-(9-deoxy-delta9,12-PGD2)-glutathione)

3D PDB for HMDB0013058 (S-(9-deoxy-delta9,12-PGD2)-glutathione)

SMILES for HMDB0013058 (S-(9-deoxy-delta9,12-PGD2)-glutathione)

INCHI for HMDB0013058 (S-(9-deoxy-delta9,12-PGD2)-glutathione)

Structure for HMDB0013058 (S-(9-deoxy-delta9,12-PGD2)-glutathione)

3D Structure for HMDB0013058 (S-(9-deoxy-delta9,12-PGD2)-glutathione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra