Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:12:26 UTC

Update Date

2021-09-14 15:47:06 UTC

HMDB ID

HMDB0013056

Secondary Accession Numbers

HMDB13056

Metabolite Identification

Common Name

S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione

Description

S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione.

Structure

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


  Mrv1652303102016492D          

 44 44  0  0  1  0            999 V2000
   15.8004  -13.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6289  -12.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8443  -12.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6727  -11.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8881  -11.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7166  -10.7300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3297  -10.1779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9319  -10.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3188  -11.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5342  -10.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8668  -11.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8668  -12.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1993  -10.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543   -9.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9694   -9.3200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3049   -8.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8200   -7.8989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1555   -7.1453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9760   -7.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4609   -7.7265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3116   -6.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1321   -6.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4676   -5.4654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9827   -4.7980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2881   -5.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5898   -4.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7242   -5.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995   -7.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5146   -7.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6639   -8.7388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8435   -8.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5079   -9.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6874   -9.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9928  -10.2462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2793   -9.9875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7642   -9.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5847   -9.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0696   -8.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7341   -7.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2189   -7.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0394   -7.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5244   -6.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3448   -6.8228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1888   -5.9828    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 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  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
 17 28  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 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

HMDB0013056
     RDKit          3D
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione
 93 93  0  0  0  0  0  0  0  0999 V2000
   -6.0724   -4.3347   -2.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2988   -4.7895   -1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0100   -4.9688   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1846   -3.6819   -0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9150   -2.5961    0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2882   -1.3057    0.7333 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2673   -0.4905    1.3794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6215   -0.5091   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4497   -1.0843   -0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2171   -0.5028   -0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654   -0.9386   -1.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2422   -2.3181   -1.4752 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735   -0.4084   -0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146    0.7916    0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081    2.2357   -0.3052 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8468    2.5186    0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9654    1.5460    0.3527 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7410    0.2302    0.8542 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3677   -0.9073    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1218   -0.7006   -0.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1736   -2.2923    0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0882   -3.2090   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9525   -4.6457    0.3285 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9045   -5.3849   -0.5179 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2381   -4.9032    1.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5757   -4.4415    2.7024 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3275   -5.7224    2.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1250    2.0994    1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6406    1.4336    2.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6466    3.3916    0.8886 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7422    3.9262    1.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9354    3.0454    1.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8614    2.0100    0.8235 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1338    3.3133    2.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0568    0.7616   -0.0735 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4492    1.9617   -0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3784    3.2032   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5141    3.9166    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8367    3.5753   -0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3089    4.6830   -1.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4089    6.0140   -0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8748    7.0373   -1.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1280    6.7976   -2.8689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0445    8.3373   -1.2149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9820   -4.6580   -3.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2104   -4.8511   -2.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0235   -3.2458   -2.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0170   -4.1160   -0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7299   -5.8328   -1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1410   -5.3547    0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3881   -5.6928   -0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0633   -3.3924   -1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2097   -3.9504    0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9562   -2.4947    0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2000   -3.0236    1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4756   -1.5032    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9065    0.4429    1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4444    0.5073    0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3816   -0.3544   -1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4302   -1.9750   -1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2541   -0.4955   -2.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065   -2.7658   -1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3107   -1.1454    0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9462   -0.1165   -1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5580    0.6903    1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7170    2.6988    1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2687    3.4962    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4011    1.4546   -0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1146    0.0190    1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4280   -2.3079    1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1309   -2.6521    0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1435   -2.8978    0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487   -3.1267   -1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406   -5.0356    0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8738   -5.2532   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8444   -5.0493   -1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5617   -6.5071    1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2184    3.9415    0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4378    4.0823    2.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0284    4.9079    1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0478    3.2579    1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5962    0.6249    0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5859    2.0726   -1.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3106    1.8418   -1.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946    3.6337    0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4210    4.8442    0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9584    2.6340   -0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6236    3.5890    0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6273    4.7493   -2.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3145    4.4453   -1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1602    5.8962    0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4238    6.2976   -0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6591    8.9767   -1.6780 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  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 17 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 14 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 35 10  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  1
  7 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
 11 61  1  0
 12 62  1  0
 13 63  1  0
 13 64  1  0
 14 65  1  0
 16 66  1  0
 16 67  1  0
 17 68  1  6
 18 69  1  0
 21 70  1  0
 21 71  1  0
 22 72  1  0
 22 73  1  0
 23 74  1  6
 24 75  1  0
 24 76  1  0
 27 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 34 81  1  0
 35 82  1  1
 36 83  1  0
 36 84  1  0
 37 85  1  0
 38 86  1  0
 39 87  1  0
 39 88  1  0
 40 89  1  0
 40 90  1  0
 41 91  1  0
 41 92  1  0
 44 93  1  0
M  END


  Mrv1652303102016492D          

 44 44  0  0  1  0            999 V2000
   15.8004  -13.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6289  -12.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8443  -12.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6727  -11.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8881  -11.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7166  -10.7300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3297  -10.1779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9319  -10.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3188  -11.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5342  -10.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8668  -11.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8668  -12.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1993  -10.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543   -9.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9694   -9.3200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3049   -8.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8200   -7.8989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1555   -7.1453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9760   -7.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4609   -7.7265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3116   -6.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1321   -6.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4676   -5.4654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9827   -4.7980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2881   -5.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5898   -4.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7242   -5.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995   -7.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5146   -7.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6639   -8.7388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8435   -8.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5079   -9.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6874   -9.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9928  -10.2462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2793   -9.9875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7642   -9.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5847   -9.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0696   -8.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7341   -7.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2189   -7.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0394   -7.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5244   -6.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3448   -6.8228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1888   -5.9828    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 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  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
 17 28  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 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>
HMDB0013056

> <DATABASE_NAME>
hmdb

> <SMILES>
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

> <INCHI_IDENTIFIER>
InChI=1S/C30H49N3O10S/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/h4,7,13,19,21-25,34-35H,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-,24?,25?/m0/s1

> <INCHI_KEY>
QZWLKAYYUQXKSI-KBQILROESA-N

> <FORMULA>
C30H49N3O10S

> <MOLECULAR_WEIGHT>
643.789

> <EXACT_MASS>
643.313865493

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
69.10104851910954

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <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}-3-hydroxy-2-[(3S)-3-hydroxyoctylidene]cyclopentyl]hept-5-enoic acid

> <ALOGPS_LOGP>
-1.46

> <JCHEM_LOGP>
-1.7171560101227605

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.599235482268014

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8065880859606915

> <JCHEM_PKA_STRONGEST_BASIC>
9.311583241247108

> <JCHEM_POLAR_SURFACE_AREA>
236.57999999999996

> <JCHEM_REFRACTIVITY>
165.8841

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013056
     RDKit          3D
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione
 93 93  0  0  0  0  0  0  0  0999 V2000
   -6.0724   -4.3347   -2.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2988   -4.7895   -1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0100   -4.9688   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1846   -3.6819   -0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9150   -2.5961    0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2882   -1.3057    0.7333 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2673   -0.4905    1.3794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6215   -0.5091   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4497   -1.0843   -0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2171   -0.5028   -0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654   -0.9386   -1.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2422   -2.3181   -1.4752 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735   -0.4084   -0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146    0.7916    0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081    2.2357   -0.3052 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8468    2.5186    0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9654    1.5460    0.3527 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7410    0.2302    0.8542 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3677   -0.9073    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1218   -0.7006   -0.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1736   -2.2923    0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0882   -3.2090   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9525   -4.6457    0.3285 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9045   -5.3849   -0.5179 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2381   -4.9032    1.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5757   -4.4415    2.7024 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3275   -5.7224    2.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1250    2.0994    1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6406    1.4336    2.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6466    3.3916    0.8886 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7422    3.9262    1.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9354    3.0454    1.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8614    2.0100    0.8235 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1338    3.3133    2.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0568    0.7616   -0.0735 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4492    1.9617   -0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3784    3.2032   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5141    3.9166    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8367    3.5753   -0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3089    4.6830   -1.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4089    6.0140   -0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8748    7.0373   -1.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1280    6.7976   -2.8689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0445    8.3373   -1.2149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9820   -4.6580   -3.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2104   -4.8511   -2.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0235   -3.2458   -2.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0170   -4.1160   -0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7299   -5.8328   -1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1410   -5.3547    0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3881   -5.6928   -0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0633   -3.3924   -1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2097   -3.9504    0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9562   -2.4947    0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2000   -3.0236    1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4756   -1.5032    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9065    0.4429    1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4444    0.5073    0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3816   -0.3544   -1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4302   -1.9750   -1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2541   -0.4955   -2.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065   -2.7658   -1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3107   -1.1454    0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9462   -0.1165   -1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5580    0.6903    1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7170    2.6988    1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2687    3.4962    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4011    1.4546   -0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1146    0.0190    1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4280   -2.3079    1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1309   -2.6521    0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1435   -2.8978    0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487   -3.1267   -1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406   -5.0356    0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8738   -5.2532   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8444   -5.0493   -1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5617   -6.5071    1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2184    3.9415    0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4378    4.0823    2.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0284    4.9079    1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0478    3.2579    1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5962    0.6249    0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5859    2.0726   -1.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3106    1.8418   -1.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946    3.6337    0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4210    4.8442    0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9584    2.6340   -0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6236    3.5890    0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6273    4.7493   -2.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3145    4.4453   -1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1602    5.8962    0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4238    6.2976   -0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6591    8.9767   -1.6780 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  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 17 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 14 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 35 10  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  1
  7 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
 11 61  1  0
 12 62  1  0
 13 63  1  0
 13 64  1  0
 14 65  1  0
 16 66  1  0
 16 67  1  0
 17 68  1  6
 18 69  1  0
 21 70  1  0
 21 71  1  0
 22 72  1  0
 22 73  1  0
 23 74  1  6
 24 75  1  0
 24 76  1  0
 27 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 34 81  1  0
 35 82  1  1
 36 83  1  0
 36 84  1  0
 37 85  1  0
 38 86  1  0
 39 87  1  0
 39 88  1  0
 40 89  1  0
 40 90  1  0
 41 91  1  0
 41 92  1  0
 44 93  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      29.494 -25.500   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      29.174 -23.994   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      27.709 -23.518   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.389 -22.012   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.924 -21.536   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.604 -20.029   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      26.749 -18.999   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      24.140 -19.553   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.995 -20.584   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.531 -20.108   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.285 -21.013   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      20.285 -22.553   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      19.039 -20.108   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.515 -18.643   0.000  0.00  0.00           C+0
HETATM   15  S   UNK     0      18.610 -17.397   0.000  0.00  0.00           S+0
HETATM   16  C   UNK     0      19.236 -15.991   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.331 -14.745   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      18.957 -13.338   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      20.489 -13.177   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      21.394 -14.423   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      21.115 -11.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.647 -11.609   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.273 -10.202   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      22.368  -8.956   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      24.804 -10.041   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      25.368  -8.776   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      25.619 -11.161   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      16.799 -14.906   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      15.894 -13.660   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0      16.173 -16.312   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      14.641 -16.474   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.015 -17.880   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.483 -18.041   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      14.920 -19.126   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      21.055 -18.643   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.960 -17.397   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      23.491 -17.558   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      24.397 -16.312   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      23.770 -14.906   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      24.675 -13.660   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      26.207 -13.821   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      27.112 -12.575   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      28.644 -12.736   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      26.486 -11.168   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   35                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   35                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   28                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   17   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   10   14   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   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    HMDB0013056
HETATM    1  C1  UNL     1      -6.072  -4.335  -2.460  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.299  -4.790  -1.035  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.010  -4.969  -0.287  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.185  -3.682  -0.206  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.915  -2.596   0.476  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.288  -1.306   0.733  1.00  0.00           C  
HETATM    7  O1  UNL     1      -5.267  -0.490   1.379  1.00  0.00           O  
HETATM    8  C7  UNL     1      -3.622  -0.509  -0.315  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.450  -1.084  -0.955  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.217  -0.503  -0.859  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.065  -0.939  -1.434  1.00  0.00           C  
HETATM   12  O2  UNL     1       0.242  -2.318  -1.475  1.00  0.00           O  
HETATM   13  C11 UNL     1       1.073  -0.408  -0.415  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.415   0.792   0.245  1.00  0.00           C  
HETATM   15  S1  UNL     1       1.308   2.236  -0.305  1.00  0.00           S  
HETATM   16  C13 UNL     1       2.847   2.519   0.484  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.965   1.546   0.353  1.00  0.00           C  
HETATM   18  N1  UNL     1       3.741   0.230   0.854  1.00  0.00           N  
HETATM   19  C15 UNL     1       4.368  -0.907   0.252  1.00  0.00           C  
HETATM   20  O3  UNL     1       5.122  -0.701  -0.729  1.00  0.00           O  
HETATM   21  C16 UNL     1       4.174  -2.292   0.722  1.00  0.00           C  
HETATM   22  C17 UNL     1       5.088  -3.209  -0.061  1.00  0.00           C  
HETATM   23  C18 UNL     1       4.952  -4.646   0.328  1.00  0.00           C  
HETATM   24  N2  UNL     1       5.905  -5.385  -0.518  1.00  0.00           N  
HETATM   25  C19 UNL     1       5.238  -4.903   1.757  1.00  0.00           C  
HETATM   26  O4  UNL     1       4.576  -4.441   2.702  1.00  0.00           O  
HETATM   27  O5  UNL     1       6.327  -5.722   2.074  1.00  0.00           O  
HETATM   28  C20 UNL     1       5.125   2.099   1.170  1.00  0.00           C  
HETATM   29  O6  UNL     1       5.641   1.434   2.098  1.00  0.00           O  
HETATM   30  N3  UNL     1       5.647   3.392   0.889  1.00  0.00           N  
HETATM   31  C21 UNL     1       6.742   3.926   1.653  1.00  0.00           C  
HETATM   32  C22 UNL     1       7.935   3.045   1.528  1.00  0.00           C  
HETATM   33  O7  UNL     1       7.861   2.010   0.824  1.00  0.00           O  
HETATM   34  O8  UNL     1       9.134   3.313   2.156  1.00  0.00           O  
HETATM   35  C23 UNL     1      -1.057   0.762  -0.073  1.00  0.00           C  
HETATM   36  C24 UNL     1      -1.449   1.962  -0.856  1.00  0.00           C  
HETATM   37  C25 UNL     1      -1.378   3.203  -0.090  1.00  0.00           C  
HETATM   38  C26 UNL     1      -2.514   3.917   0.072  1.00  0.00           C  
HETATM   39  C27 UNL     1      -3.837   3.575  -0.444  1.00  0.00           C  
HETATM   40  C28 UNL     1      -4.309   4.683  -1.390  1.00  0.00           C  
HETATM   41  C29 UNL     1      -4.409   6.014  -0.702  1.00  0.00           C  
HETATM   42  C30 UNL     1      -4.875   7.037  -1.663  1.00  0.00           C  
HETATM   43  O9  UNL     1      -5.128   6.798  -2.869  1.00  0.00           O  
HETATM   44  O10 UNL     1      -5.045   8.337  -1.215  1.00  0.00           O  
HETATM   45  H1  UNL     1      -6.982  -4.658  -3.041  1.00  0.00           H  
HETATM   46  H2  UNL     1      -5.210  -4.851  -2.934  1.00  0.00           H  
HETATM   47  H3  UNL     1      -6.024  -3.246  -2.564  1.00  0.00           H  
HETATM   48  H4  UNL     1      -7.017  -4.116  -0.570  1.00  0.00           H  
HETATM   49  H5  UNL     1      -6.730  -5.833  -1.129  1.00  0.00           H  
HETATM   50  H6  UNL     1      -5.141  -5.355   0.728  1.00  0.00           H  
HETATM   51  H7  UNL     1      -4.388  -5.693  -0.852  1.00  0.00           H  
HETATM   52  H8  UNL     1      -4.063  -3.392  -1.293  1.00  0.00           H  
HETATM   53  H9  UNL     1      -3.210  -3.950   0.212  1.00  0.00           H  
HETATM   54  H10 UNL     1      -5.956  -2.495   0.011  1.00  0.00           H  
HETATM   55  H11 UNL     1      -5.200  -3.024   1.504  1.00  0.00           H  
HETATM   56  H12 UNL     1      -3.476  -1.503   1.527  1.00  0.00           H  
HETATM   57  H13 UNL     1      -4.906   0.443   1.368  1.00  0.00           H  
HETATM   58  H14 UNL     1      -3.444   0.507   0.115  1.00  0.00           H  
HETATM   59  H15 UNL     1      -4.382  -0.354  -1.154  1.00  0.00           H  
HETATM   60  H16 UNL     1      -2.430  -1.975  -1.556  1.00  0.00           H  
HETATM   61  H17 UNL     1       0.254  -0.495  -2.439  1.00  0.00           H  
HETATM   62  H18 UNL     1      -0.507  -2.766  -1.009  1.00  0.00           H  
HETATM   63  H19 UNL     1       1.311  -1.145   0.361  1.00  0.00           H  
HETATM   64  H20 UNL     1       1.946  -0.117  -1.047  1.00  0.00           H  
HETATM   65  H21 UNL     1       0.558   0.690   1.381  1.00  0.00           H  
HETATM   66  H22 UNL     1       2.717   2.699   1.597  1.00  0.00           H  
HETATM   67  H23 UNL     1       3.269   3.496   0.046  1.00  0.00           H  
HETATM   68  H24 UNL     1       4.401   1.455  -0.673  1.00  0.00           H  
HETATM   69  H25 UNL     1       3.115   0.019   1.678  1.00  0.00           H  
HETATM   70  H26 UNL     1       4.428  -2.308   1.799  1.00  0.00           H  
HETATM   71  H27 UNL     1       3.131  -2.652   0.564  1.00  0.00           H  
HETATM   72  H28 UNL     1       6.143  -2.898   0.153  1.00  0.00           H  
HETATM   73  H29 UNL     1       4.849  -3.127  -1.136  1.00  0.00           H  
HETATM   74  H30 UNL     1       3.941  -5.036   0.066  1.00  0.00           H  
HETATM   75  H31 UNL     1       6.874  -5.253  -0.135  1.00  0.00           H  
HETATM   76  H32 UNL     1       5.844  -5.049  -1.501  1.00  0.00           H  
HETATM   77  H33 UNL     1       6.562  -6.507   1.456  1.00  0.00           H  
HETATM   78  H34 UNL     1       5.218   3.941   0.114  1.00  0.00           H  
HETATM   79  H35 UNL     1       6.438   4.082   2.703  1.00  0.00           H  
HETATM   80  H36 UNL     1       7.028   4.908   1.206  1.00  0.00           H  
HETATM   81  H37 UNL     1      10.048   3.258   1.713  1.00  0.00           H  
HETATM   82  H38 UNL     1      -1.596   0.625   0.870  1.00  0.00           H  
HETATM   83  H39 UNL     1      -0.586   2.073  -1.626  1.00  0.00           H  
HETATM   84  H40 UNL     1      -2.311   1.842  -1.504  1.00  0.00           H  
HETATM   85  H41 UNL     1      -0.495   3.634   0.380  1.00  0.00           H  
HETATM   86  H42 UNL     1      -2.421   4.844   0.655  1.00  0.00           H  
HETATM   87  H43 UNL     1      -3.958   2.634  -0.956  1.00  0.00           H  
HETATM   88  H44 UNL     1      -4.624   3.589   0.370  1.00  0.00           H  
HETATM   89  H45 UNL     1      -3.627   4.749  -2.284  1.00  0.00           H  
HETATM   90  H46 UNL     1      -5.315   4.445  -1.809  1.00  0.00           H  
HETATM   91  H47 UNL     1      -5.160   5.896   0.130  1.00  0.00           H  
HETATM   92  H48 UNL     1      -3.424   6.298  -0.334  1.00  0.00           H  
HETATM   93  H49 UNL     1      -5.659   8.977  -1.678  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   13   61
CONECT   12   62
CONECT   13   14   63   64
CONECT   14   15   35   65
CONECT   15   16
CONECT   16   17   66   67
CONECT   17   18   28   68
CONECT   18   19   69
CONECT   19   20   20   21
CONECT   21   22   70   71
CONECT   22   23   72   73
CONECT   23   24   25   74
CONECT   24   75   76
CONECT   25   26   26   27
CONECT   27   77
CONECT   28   29   29   30
CONECT   30   31   78
CONECT   31   32   79   80
CONECT   32   33   33   34
CONECT   34   81
CONECT   35   36   82
CONECT   36   37   83   84
CONECT   37   38   38   85
CONECT   38   39   86
CONECT   39   40   87   88
CONECT   40   41   89   90
CONECT   41   42   91   92
CONECT   42   43   43   44
CONECT   44   93
END

HMDB0013056
     RDKit          3D
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione
 93 93  0  0  0  0  0  0  0  0999 V2000
   -6.0724   -4.3347   -2.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2988   -4.7895   -1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0100   -4.9688   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1846   -3.6819   -0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9150   -2.5961    0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2882   -1.3057    0.7333 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2673   -0.4905    1.3794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6215   -0.5091   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4497   -1.0843   -0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2171   -0.5028   -0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654   -0.9386   -1.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2422   -2.3181   -1.4752 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735   -0.4084   -0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146    0.7916    0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081    2.2357   -0.3052 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8468    2.5186    0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9654    1.5460    0.3527 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7410    0.2302    0.8542 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3677   -0.9073    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1218   -0.7006   -0.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1736   -2.2923    0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0882   -3.2090   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9525   -4.6457    0.3285 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9045   -5.3849   -0.5179 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2381   -4.9032    1.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5757   -4.4415    2.7024 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3275   -5.7224    2.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1250    2.0994    1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6406    1.4336    2.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6466    3.3916    0.8886 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7422    3.9262    1.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9354    3.0454    1.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8614    2.0100    0.8235 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1338    3.3133    2.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0568    0.7616   -0.0735 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4492    1.9617   -0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3784    3.2032   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5141    3.9166    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8367    3.5753   -0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3089    4.6830   -1.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4089    6.0140   -0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8748    7.0373   -1.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1280    6.7976   -2.8689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0445    8.3373   -1.2149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9820   -4.6580   -3.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2104   -4.8511   -2.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0235   -3.2458   -2.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0170   -4.1160   -0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7299   -5.8328   -1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1410   -5.3547    0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3881   -5.6928   -0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0633   -3.3924   -1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2097   -3.9504    0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9562   -2.4947    0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2000   -3.0236    1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4756   -1.5032    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9065    0.4429    1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4444    0.5073    0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3816   -0.3544   -1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4302   -1.9750   -1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2541   -0.4955   -2.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065   -2.7658   -1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3107   -1.1454    0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9462   -0.1165   -1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5580    0.6903    1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7170    2.6988    1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2687    3.4962    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4011    1.4546   -0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1146    0.0190    1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4280   -2.3079    1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1309   -2.6521    0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1435   -2.8978    0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487   -3.1267   -1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406   -5.0356    0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8738   -5.2532   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8444   -5.0493   -1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5617   -6.5071    1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2184    3.9415    0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4378    4.0823    2.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0284    4.9079    1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0478    3.2579    1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5962    0.6249    0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5859    2.0726   -1.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3106    1.8418   -1.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946    3.6337    0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4210    4.8442    0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9584    2.6340   -0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6236    3.5890    0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6273    4.7493   -2.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3145    4.4453   -1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1602    5.8962    0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4238    6.2976   -0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6591    8.9767   -1.6780 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  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 17 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 14 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 35 10  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  1
  7 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
 11 61  1  0
 12 62  1  0
 13 63  1  0
 13 64  1  0
 14 65  1  0
 16 66  1  0
 16 67  1  0
 17 68  1  6
 18 69  1  0
 21 70  1  0
 21 71  1  0
 22 72  1  0
 22 73  1  0
 23 74  1  6
 24 75  1  0
 24 76  1  0
 27 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 34 81  1  0
 35 82  1  1
 36 83  1  0
 36 84  1  0
 37 85  1  0
 38 86  1  0
 39 87  1  0
 39 88  1  0
 40 89  1  0
 40 90  1  0
 41 91  1  0
 41 92  1  0
 44 93  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
S-(11-OH-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}-3-hydroxy-2-[(3S)-3-hydroxyoctylidene]cyclopentyl]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}-3-hydroxy-2-[(3S)-3-hydroxyoctylidene]cyclopentyl]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}-3-hydroxy-2-[(3S)-3-hydroxyoctylidene]cyclopentyl]hept-5-enoic acid	Generator
S-(11-Hydroxy-9-deoxy-δ9,12-PGD2)-glutathione	Generator

Chemical Formula

C₃₀H₄₉N₃O₁₀S

Average Molecular Weight

643.789

Monoisotopic Molecular Weight

643.313865493

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C30H49N3O10S/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/h4,7,13,19,21-25,34-35H,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-,24?,25?/m0/s1

InChI Key

QZWLKAYYUQXKSI-KBQILROESA-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: HMDB0013056)

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	0.017 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-1.7	ChemAxon
logS	-4.6	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	8	ChemAxon
Polar Surface Area	236.58 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	165.88 m³·mol⁻¹	ChemAxon
Polarizability	69.1 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	247.891	31661259
DarkChem	[M-H]-	237.596	31661259
DeepCCS	[M+H]+	253.578	30932474
DeepCCS	[M-H]-	251.753	30932474
DeepCCS	[M-2H]-	284.996	30932474
DeepCCS	[M+Na]+	259.184	30932474
AllCCS	[M+H]+	253.8	32859911
AllCCS	[M+H-H2O]+	253.0	32859911
AllCCS	[M+NH4]+	254.4	32859911
AllCCS	[M+Na]+	254.6	32859911
AllCCS	[M-H]-	245.1	32859911
AllCCS	[M+Na-2H]-	249.0	32859911
AllCCS	[M+HCOO]-	253.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	4.3 minutes	32390414
Predicted by Siyang on May 30, 2022	13.4995 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.5 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	266.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2248.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	173.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	167.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	174.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	146.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	438.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	495.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	824.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	994.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	501.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1451.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	327.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	348.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	442.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	264.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	189.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione	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	6453.2	Standard polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione	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	3743.0	Standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione	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	5281.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
S-(11-OH-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	5261.8	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,1TMS,isomer #2	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	5133.9	Semi standard non polar	33892256
S-(11-OH-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	5119.0	Semi standard non polar	33892256
S-(11-OH-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	5197.3	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,1TMS,isomer #5	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	5206.7	Semi standard non polar	33892256
S-(11-OH-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	5330.7	Semi standard non polar	33892256
S-(11-OH-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	5126.9	Semi standard non polar	33892256
S-(11-OH-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	5123.3	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,2TMS,isomer #1	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	5009.0	Semi standard non polar	33892256
S-(11-OH-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	4965.6	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,2TMS,isomer #11	CCCCC[C@H](O)C/C=C1/C(O[Si](C)(C)C)CC(SC[C@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O)[C@H]1C/C=C\CCCC(=O)O	5118.2	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,2TMS,isomer #12	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	4934.9	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,2TMS,isomer #13	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	4948.0	Semi standard non polar	33892256
S-(11-OH-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	4970.6	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,2TMS,isomer #15	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	4978.6	Semi standard non polar	33892256
S-(11-OH-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	5128.7	Semi standard non polar	33892256
S-(11-OH-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	4911.0	Semi standard non polar	33892256
S-(11-OH-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	4925.7	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,2TMS,isomer #19	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	5021.3	Semi standard non polar	33892256
S-(11-OH-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[Si](C)(C)C)C(=O)NCC(=O)O)[C@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	5022.6	Semi standard non polar	33892256
S-(11-OH-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	5167.4	Semi standard non polar	33892256
S-(11-OH-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	4944.6	Semi standard non polar	33892256
S-(11-OH-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	4978.0	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,2TMS,isomer #23	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	5168.8	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,2TMS,isomer #24	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	4958.4	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,2TMS,isomer #25	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	4970.4	Semi standard non polar	33892256
S-(11-OH-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	5099.1	Semi standard non polar	33892256
S-(11-OH-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	5317.0	Semi standard non polar	33892256
S-(11-OH-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	5110.1	Semi standard non polar	33892256
S-(11-OH-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	4928.6	Semi standard non polar	33892256
S-(11-OH-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[Si](C)(C)C)[C@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	5066.8	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,2TMS,isomer #4	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	5070.8	Semi standard non polar	33892256
S-(11-OH-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	5224.0	Semi standard non polar	33892256
S-(11-OH-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	5017.2	Semi standard non polar	33892256
S-(11-OH-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	5019.6	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,2TMS,isomer #8	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	4921.7	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,2TMS,isomer #9	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	4955.9	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #1	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	4839.4	Semi standard non polar	33892256
S-(11-OH-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)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	4863.3	Semi standard non polar	33892256
S-(11-OH-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[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	4874.7	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #12	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	4902.9	Semi standard non polar	33892256
S-(11-OH-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[Si](C)(C)C)[C@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	5095.3	Semi standard non polar	33892256
S-(11-OH-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[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	4877.1	Semi standard non polar	33892256
S-(11-OH-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)[Si](C)(C)C)[C@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	4891.9	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #16	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	5093.3	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #17	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	4874.6	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #18	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	4883.0	Semi standard non polar	33892256
S-(11-OH-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	5040.3	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #2	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	4854.0	Semi standard non polar	33892256
S-(11-OH-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	5170.8	Semi standard non polar	33892256
S-(11-OH-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	5047.3	Semi standard non polar	33892256
S-(11-OH-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	4892.5	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,3TMS,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)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[C@H]1C/C=C\CCCC(=O)O	4804.8	Semi standard non polar	33892256
S-(11-OH-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	4793.0	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,3TMS,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[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O)[C@H]1C/C=C\CCCC(=O)O	4977.5	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #26	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	4765.1	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #27	CCCCC[C@H](O)C/C=C1/C(O[Si](C)(C)C)CC(SC[C@H](NC(=O)CC[C@@H](N)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	4791.9	Semi standard non polar	33892256
S-(11-OH-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	4819.0	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #29	CCCCC[C@H](O)C/C=C1/C(O[Si](C)(C)C)CC(SC[C@H](NC(=O)CC[C@@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C)[C@H]1C/C=C\CCCC(=O)O	5000.1	Semi standard non polar	33892256
S-(11-OH-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)C(=O)NCC(=O)O)[C@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4849.0	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #30	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	4780.3	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #31	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	4810.7	Semi standard non polar	33892256
S-(11-OH-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	5005.1	Semi standard non polar	33892256
S-(11-OH-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	4780.2	Semi standard non polar	33892256
S-(11-OH-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	4803.6	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #35	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	4964.2	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #36	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	5080.9	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #37	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	4980.9	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #38	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	4822.1	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #39	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	4845.5	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #4	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	5047.9	Semi standard non polar	33892256
S-(11-OH-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	5024.8	Semi standard non polar	33892256
S-(11-OH-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	4798.8	Semi standard non polar	33892256
S-(11-OH-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	4825.9	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #43	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	5025.7	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #44	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	4796.6	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #45	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	4819.6	Semi standard non polar	33892256
S-(11-OH-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	4966.7	Semi standard non polar	33892256
S-(11-OH-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	5135.9	Semi standard non polar	33892256
S-(11-OH-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	4981.6	Semi standard non polar	33892256
S-(11-OH-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	4835.5	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #5	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	4855.0	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #50	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	5055.8	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #51	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	4815.7	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #52	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	4840.6	Semi standard non polar	33892256
S-(11-OH-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	4985.3	Semi standard non polar	33892256
S-(11-OH-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	5126.8	Semi standard non polar	33892256
S-(11-OH-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	5006.2	Semi standard non polar	33892256
S-(11-OH-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	4863.7	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #57	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	4991.8	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #58	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	5125.1	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #59	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	5004.2	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #6	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	4868.2	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #60	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	4850.0	Semi standard non polar	33892256
S-(11-OH-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	4975.9	Semi standard non polar	33892256
S-(11-OH-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	5106.8	Semi standard non polar	33892256
S-(11-OH-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	5117.9	Semi standard non polar	33892256
S-(11-OH-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[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	4889.8	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,3TMS,isomer #8	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	4885.7	Semi standard non polar	33892256
S-(11-OH-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[Si](C)(C)C)C(=O)NCC(=O)O)[C@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	5066.0	Semi standard non polar	33892256
S-(11-OH-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	5431.1	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,1TBDMS,isomer #2	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	5340.2	Semi standard non polar	33892256
S-(11-OH-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	5345.0	Semi standard non polar	33892256
S-(11-OH-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	5448.5	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,1TBDMS,isomer #5	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	5449.5	Semi standard non polar	33892256
S-(11-OH-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	5545.5	Semi standard non polar	33892256
S-(11-OH-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	5359.6	Semi standard non polar	33892256
S-(11-OH-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	5370.4	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,2TBDMS,isomer #1	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	5351.8	Semi standard non polar	33892256
S-(11-OH-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	5368.2	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,2TBDMS,isomer #11	CCCCC[C@H](O)C/C=C1/C(O[Si](C)(C)C(C)(C)C)CC(SC[C@H](NC(=O)CC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)NCC(=O)O)[C@H]1C/C=C\CCCC(=O)O	5501.9	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,2TBDMS,isomer #12	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	5353.2	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,2TBDMS,isomer #13	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	5371.2	Semi standard non polar	33892256
S-(11-OH-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	5419.5	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,2TBDMS,isomer #15	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	5417.1	Semi standard non polar	33892256
S-(11-OH-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	5533.9	Semi standard non polar	33892256
S-(11-OH-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	5361.6	Semi standard non polar	33892256
S-(11-OH-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	5376.4	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,2TBDMS,isomer #19	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	5483.3	Semi standard non polar	33892256
S-(11-OH-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[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	5405.5	Semi standard non polar	33892256
S-(11-OH-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	5618.4	Semi standard non polar	33892256
S-(11-OH-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	5414.5	Semi standard non polar	33892256
S-(11-OH-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	5429.5	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,2TBDMS,isomer #23	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	5609.7	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,2TBDMS,isomer #24	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	5413.9	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,2TBDMS,isomer #25	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	5430.9	Semi standard non polar	33892256
S-(11-OH-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	5538.8	Semi standard non polar	33892256
S-(11-OH-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	5731.4	Semi standard non polar	33892256
S-(11-OH-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	5546.8	Semi standard non polar	33892256
S-(11-OH-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	5380.9	Semi standard non polar	33892256
S-(11-OH-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[Si](C)(C)C(C)(C)C)[C@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	5484.2	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,2TBDMS,isomer #4	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	5476.0	Semi standard non polar	33892256
S-(11-OH-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	5605.6	Semi standard non polar	33892256
S-(11-OH-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	5417.3	Semi standard non polar	33892256
S-(11-OH-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	5432.1	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,2TBDMS,isomer #8	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	5327.5	Semi standard non polar	33892256
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione,2TBDMS,isomer #9	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	5377.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione GC-MS (Non-derivatized) - 70eV, Positive	splash10-002g-2201092000-0b698f83bfd3597bd6fb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(11-OH-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-(11-OH-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-(11-OH-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-(11-OH-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-(11-OH-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-(11-OH-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-(11-OH-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-(11-OH-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-(11-OH-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-(11-OH-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-(11-OH-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-(11-OH-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-(11-OH-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-(11-OH-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-(11-OH-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-(11-OH-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-(11-OH-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-(11-OH-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-(11-OH-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-(11-OH-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-(11-OH-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-(11-OH-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-(11-OH-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-(11-OH-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-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione 10V, Positive-QTOF	splash10-0a7i-1001159000-005c4b4d6ed33f69e495	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione 20V, Positive-QTOF	splash10-055b-5102593000-c5d3ef69d1769cdae83d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione 40V, Positive-QTOF	splash10-0r10-9403430000-590ea5f3cd194235abff	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione 10V, Negative-QTOF	splash10-00dl-0016049000-31605942a98d0159721f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione 20V, Negative-QTOF	splash10-0uxr-0009011000-6d3ed9a918c9051da851	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione 40V, Negative-QTOF	splash10-0fdn-4903000000-65d484802dd4a113e9b1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione 10V, Negative-QTOF	splash10-00dl-0010096000-19bffa302ee12b6c9272	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione 20V, Negative-QTOF	splash10-006x-2930132000-36c40d32b0e80341cc52	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione 40V, Negative-QTOF	splash10-0006-9600100000-19d3d256b5610859d216	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione 10V, Positive-QTOF	splash10-0a6r-0005119000-df3752d50e03d3368dd0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione 20V, Positive-QTOF	splash10-016s-5129865000-20cd8cd4b8f2eb25928b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione 40V, Positive-QTOF	splash10-001i-9200210000-165ac80ca1bd16bbbde7	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB029271

KNApSAcK ID

Not Available

Chemspider ID

35032566

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481596

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

Brunk E, Sahoo S, Zielinski DC, Altunkaya A, Drager A, Mih N, Gatto F, Nilsson A, Preciat Gonzalez GA, Aurich MK, Prlic A, Sastry A, Danielsdottir AD, Heinken A, Noronha A, Rose PW, Burley SK, Fleming RMT, Nielsen J, Thiele I, Palsson BO: Recon3D enables a three-dimensional view of gene variation in human metabolism. Nat Biotechnol. 2018 Mar;36(3):272-281. doi: 10.1038/nbt.4072. Epub 2018 Feb 19. [PubMed:29457794 ]

Showing metabocard for S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione (HMDB0013056)

MOL for HMDB0013056 (S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione)

3D MOL for HMDB0013056 (S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione)

3D SDF for HMDB0013056 (S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione)

3D-SDF for HMDB0013056 (S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione)

PDB for HMDB0013056 (S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione)

3D PDB for HMDB0013056 (S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione)

SMILES for HMDB0013056 (S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione)

INCHI for HMDB0013056 (S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione)

Structure for HMDB0013056 (S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione)

3D Structure for HMDB0013056 (S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra