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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:11:16 UTC

Update Date

2021-09-14 14:59:18 UTC

HMDB ID

HMDB0012994

Secondary Accession Numbers

HMDB12994

Metabolite Identification

Common Name

Leukotriene D5

Description

leukotriene D5 is coverted from 5-hydroxy-6-S-glutathionyl-7,9,11,14,17-eicosapentaenoic acid (leukotriene C5) by gamma-glutamyl transpeptidase. Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs), and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes), and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signalling pathways.

Structure

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

  Mrv1652303102016482D          

 34 33  0  0  1  0            999 V2000
   13.1201  -11.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4056  -11.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6911  -11.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9766  -11.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9766  -12.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2622  -13.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2622  -13.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9766  -14.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9766  -15.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6911  -15.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4056  -15.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1201  -15.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8346  -15.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490  -15.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2635  -15.0821    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9780  -15.4946    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9780  -16.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6924  -16.7321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4069  -16.3196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6924  -17.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9780  -17.9697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4069  -17.9697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1214  -17.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8359  -17.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8359  -18.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5504  -17.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2635  -14.2571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5490  -13.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9780  -13.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6924  -14.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4069  -13.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1214  -14.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1214  -15.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8359  -13.8446    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  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
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 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
M  END

HMDB0012994
     RDKit          3D
Leukotriene D5
 72 71  0  0  0  0  0  0  0  0999 V2000
    9.2454   -0.2559   -0.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0567    0.6163   -1.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1313    0.7756   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8596    0.4044    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1576   -0.2252   -1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9997    0.3812   -1.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4851    1.5425   -1.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326    2.5605   -0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0093    2.9812    0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8723    2.5270    1.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544    1.4335    0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0304    1.0317    0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7306   -0.0910    0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929   -0.4968    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6945   -1.5992    0.1464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4430   -1.1967    0.3198 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9469    0.2045   -0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2658    1.4601   -0.1823 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7079    1.6232    1.2034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7818    2.5902   -0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5043    2.6253   -2.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5690    3.5928   -0.3689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1022    4.7185   -1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8740    5.5777   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9760    5.2682    1.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4852    6.7296   -0.6401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635   -2.9471    0.7339 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5722   -2.9587    2.0877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129   -3.3724    0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954   -4.7197    0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588   -5.8196    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1007   -7.1059    0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0628   -7.1875    1.6637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8252   -8.2599    0.6824 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1636   -1.2800   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1963    0.1782   -1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3171   -0.3421    0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5409    0.3363   -2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4687    1.6593   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4974    1.2502    0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3357    0.5868    0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613   -1.2890   -0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8679   -0.5168   -1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909   -0.2352   -2.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020    1.7938   -2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8856    2.4951   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0005    3.5751   -1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4072    3.8379    1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214    3.0276    1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5149    0.8920   -0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4073    1.5614    1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987   -0.5677   -0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2704    0.0381    1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4722   -1.6179   -0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5894   -0.0118   -1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0381    0.3377   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1714    1.3677   -0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5910    0.7434    1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0929    2.3364    1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7743    3.5160    0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7524    4.2959   -1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2721    5.2803   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0169    7.4169   -1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1035   -3.6632    0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8205   -3.2617    2.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0382   -3.4781   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1979   -2.6720    0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3942   -4.7320    1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3784   -4.9685    0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4756   -5.9226   -0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003   -5.6023    0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2801   -8.7736    1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
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 22 23  1  0
 23 24  1  0
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 24 26  1  0
 15 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
 15 54  1  6
 17 55  1  0
 17 56  1  0
 18 57  1  1
 19 58  1  0
 19 59  1  0
 22 60  1  0
 23 61  1  0
 23 62  1  0
 26 63  1  0
 27 64  1  6
 28 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
 30 69  1  0
 31 70  1  0
 31 71  1  0
 34 72  1  0
M  END

  Mrv1652303102016482D          

 34 33  0  0  1  0            999 V2000
   13.1201  -11.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4056  -11.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6911  -11.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9766  -11.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9766  -12.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2622  -13.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2622  -13.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9766  -14.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9766  -15.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6911  -15.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4056  -15.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1201  -15.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8346  -15.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490  -15.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2635  -15.0821    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9780  -15.4946    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9780  -16.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6924  -16.7321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4069  -16.3196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6924  -17.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9780  -17.9697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4069  -17.9697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1214  -17.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8359  -17.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8359  -18.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5504  -17.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2635  -14.2571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5490  -13.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9780  -13.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6924  -14.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4069  -13.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1214  -14.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1214  -15.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8359  -13.8446    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  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
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 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
M  END
> <DATABASE_ID>
HMDB0012994

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H38N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h3-4,6-7,9-13,16,20-22,28H,2,5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b4-3-,7-6-,10-9-,12-11+,16-13+/t20-,21+,22-/m0/s1

> <INCHI_KEY>
RWLDHKGRPLNPBN-DSJHTHEWSA-N

> <FORMULA>
C25H38N2O6S

> <MOLECULAR_WEIGHT>
494.644

> <EXACT_MASS>
494.245057648

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
54.94686698723376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,6S,7E,9E,11Z,14Z,17Z)-6-{[(2R)-2-amino-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
0.40101688630769766

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.215832547861241

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.290179717912459

> <JCHEM_PKA_STRONGEST_BASIC>
8.049653171894935

> <JCHEM_POLAR_SURFACE_AREA>
149.95000000000002

> <JCHEM_REFRACTIVITY>
141.53980000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,6S,7E,9E,11Z,14Z,17Z)-6-{[(2R)-2-amino-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012994
     RDKit          3D
Leukotriene D5
 72 71  0  0  0  0  0  0  0  0999 V2000
    9.2454   -0.2559   -0.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0567    0.6163   -1.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1313    0.7756   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8596    0.4044    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1576   -0.2252   -1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9997    0.3812   -1.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4851    1.5425   -1.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326    2.5605   -0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0093    2.9812    0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8723    2.5270    1.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544    1.4335    0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0304    1.0317    0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7306   -0.0910    0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929   -0.4968    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6945   -1.5992    0.1464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4430   -1.1967    0.3198 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9469    0.2045   -0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2658    1.4601   -0.1823 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7079    1.6232    1.2034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7818    2.5902   -0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5043    2.6253   -2.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5690    3.5928   -0.3689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1022    4.7185   -1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8740    5.5777   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9760    5.2682    1.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4852    6.7296   -0.6401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635   -2.9471    0.7339 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5722   -2.9587    2.0877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129   -3.3724    0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954   -4.7197    0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588   -5.8196    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1007   -7.1059    0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0628   -7.1875    1.6637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8252   -8.2599    0.6824 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1636   -1.2800   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1963    0.1782   -1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3171   -0.3421    0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5409    0.3363   -2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4687    1.6593   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4974    1.2502    0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3357    0.5868    0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613   -1.2890   -0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8679   -0.5168   -1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909   -0.2352   -2.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020    1.7938   -2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8856    2.4951   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0005    3.5751   -1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4072    3.8379    1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214    3.0276    1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5149    0.8920   -0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4073    1.5614    1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987   -0.5677   -0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2704    0.0381    1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4722   -1.6179   -0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5894   -0.0118   -1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0381    0.3377   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1714    1.3677   -0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5910    0.7434    1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0929    2.3364    1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7743    3.5160    0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7524    4.2959   -1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2721    5.2803   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0169    7.4169   -1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1035   -3.6632    0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8205   -3.2617    2.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0382   -3.4781   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1979   -2.6720    0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3942   -4.7320    1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3784   -4.9685    0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4756   -5.9226   -0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003   -5.6023    0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2801   -8.7736    1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 15 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
 15 54  1  6
 17 55  1  0
 17 56  1  0
 18 57  1  1
 19 58  1  0
 19 59  1  0
 22 60  1  0
 23 61  1  0
 23 62  1  0
 26 63  1  0
 27 64  1  6
 28 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
 30 69  1  0
 31 70  1  0
 31 71  1  0
 34 72  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      24.491 -21.223   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.157 -21.993   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.823 -21.223   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.490 -21.993   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.490 -23.533   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.156 -24.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.156 -25.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.490 -26.613   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.490 -28.153   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.823 -28.923   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.157 -28.153   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.491 -28.923   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.825 -28.153   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.158 -28.923   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.492 -28.153   0.000  0.00  0.00           C+0
HETATM   16  S   UNK     0      29.826 -28.923   0.000  0.00  0.00           S+0
HETATM   17  C   UNK     0      29.826 -30.463   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.159 -31.233   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      32.493 -30.463   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      31.159 -32.773   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      29.826 -33.543   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      32.493 -33.543   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      33.827 -32.773   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      35.160 -33.543   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      35.160 -35.083   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      36.494 -32.773   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      28.492 -26.613   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      27.158 -25.843   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      29.826 -25.843   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      31.159 -26.613   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      32.493 -25.843   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      33.827 -26.613   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      33.827 -28.153   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      35.160 -25.843   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                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   27                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   15   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   66    0
END

COMPND    HMDB0012994
HETATM    1  C1  UNL     1       9.245  -0.256  -0.793  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.057   0.616  -1.156  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.131   0.776  -0.017  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.860   0.404   0.016  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.158  -0.225  -1.064  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.000   0.381  -1.701  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.485   1.543  -1.431  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.833   2.560  -0.504  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.009   2.981   0.604  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.872   2.527   1.011  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.154   1.433   0.403  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.030   1.032   0.888  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.731  -0.091   0.236  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.893  -0.497   0.699  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.695  -1.599   0.146  1.00  0.00           C  
HETATM   16  S1  UNL     1      -4.443  -1.197   0.320  1.00  0.00           S  
HETATM   17  C16 UNL     1      -4.947   0.205  -0.704  1.00  0.00           C  
HETATM   18  C17 UNL     1      -4.266   1.460  -0.182  1.00  0.00           C  
HETATM   19  N1  UNL     1      -4.708   1.623   1.203  1.00  0.00           N  
HETATM   20  C18 UNL     1      -4.782   2.590  -0.989  1.00  0.00           C  
HETATM   21  O1  UNL     1      -4.504   2.625  -2.202  1.00  0.00           O  
HETATM   22  N2  UNL     1      -5.569   3.593  -0.369  1.00  0.00           N  
HETATM   23  C19 UNL     1      -6.102   4.719  -1.094  1.00  0.00           C  
HETATM   24  C20 UNL     1      -6.874   5.578  -0.168  1.00  0.00           C  
HETATM   25  O2  UNL     1      -6.976   5.268   1.038  1.00  0.00           O  
HETATM   26  O3  UNL     1      -7.485   6.730  -0.640  1.00  0.00           O  
HETATM   27  C21 UNL     1      -2.364  -2.947   0.734  1.00  0.00           C  
HETATM   28  O4  UNL     1      -2.572  -2.959   2.088  1.00  0.00           O  
HETATM   29  C22 UNL     1      -1.013  -3.372   0.286  1.00  0.00           C  
HETATM   30  C23 UNL     1      -0.595  -4.720   0.829  1.00  0.00           C  
HETATM   31  C24 UNL     1      -1.559  -5.820   0.390  1.00  0.00           C  
HETATM   32  C25 UNL     1      -1.101  -7.106   0.948  1.00  0.00           C  
HETATM   33  O5  UNL     1      -0.063  -7.187   1.664  1.00  0.00           O  
HETATM   34  O6  UNL     1      -1.825  -8.260   0.682  1.00  0.00           O  
HETATM   35  H1  UNL     1       9.164  -1.280  -1.198  1.00  0.00           H  
HETATM   36  H2  UNL     1      10.196   0.178  -1.134  1.00  0.00           H  
HETATM   37  H3  UNL     1       9.317  -0.342   0.315  1.00  0.00           H  
HETATM   38  H4  UNL     1       7.541   0.336  -2.058  1.00  0.00           H  
HETATM   39  H5  UNL     1       8.469   1.659  -1.358  1.00  0.00           H  
HETATM   40  H6  UNL     1       7.497   1.250   0.927  1.00  0.00           H  
HETATM   41  H7  UNL     1       5.336   0.587   0.987  1.00  0.00           H  
HETATM   42  H8  UNL     1       4.861  -1.289  -0.706  1.00  0.00           H  
HETATM   43  H9  UNL     1       5.868  -0.517  -1.907  1.00  0.00           H  
HETATM   44  H10 UNL     1       3.491  -0.235  -2.527  1.00  0.00           H  
HETATM   45  H11 UNL     1       2.602   1.794  -2.117  1.00  0.00           H  
HETATM   46  H12 UNL     1       4.886   2.495  -0.139  1.00  0.00           H  
HETATM   47  H13 UNL     1       4.000   3.575  -1.159  1.00  0.00           H  
HETATM   48  H14 UNL     1       3.407   3.838   1.216  1.00  0.00           H  
HETATM   49  H15 UNL     1       1.421   3.028   1.902  1.00  0.00           H  
HETATM   50  H16 UNL     1       1.515   0.892  -0.420  1.00  0.00           H  
HETATM   51  H17 UNL     1      -0.407   1.561   1.739  1.00  0.00           H  
HETATM   52  H18 UNL     1      -0.299  -0.568  -0.604  1.00  0.00           H  
HETATM   53  H19 UNL     1      -2.270   0.038   1.556  1.00  0.00           H  
HETATM   54  H20 UNL     1      -2.472  -1.618  -0.960  1.00  0.00           H  
HETATM   55  H21 UNL     1      -4.589  -0.012  -1.754  1.00  0.00           H  
HETATM   56  H22 UNL     1      -6.038   0.338  -0.702  1.00  0.00           H  
HETATM   57  H23 UNL     1      -3.171   1.368  -0.247  1.00  0.00           H  
HETATM   58  H24 UNL     1      -4.591   0.743   1.740  1.00  0.00           H  
HETATM   59  H25 UNL     1      -4.093   2.336   1.662  1.00  0.00           H  
HETATM   60  H26 UNL     1      -5.774   3.516   0.659  1.00  0.00           H  
HETATM   61  H27 UNL     1      -6.752   4.296  -1.901  1.00  0.00           H  
HETATM   62  H28 UNL     1      -5.272   5.280  -1.574  1.00  0.00           H  
HETATM   63  H29 UNL     1      -7.017   7.417  -1.214  1.00  0.00           H  
HETATM   64  H30 UNL     1      -3.103  -3.663   0.275  1.00  0.00           H  
HETATM   65  H31 UNL     1      -1.820  -3.262   2.632  1.00  0.00           H  
HETATM   66  H32 UNL     1      -1.038  -3.478  -0.824  1.00  0.00           H  
HETATM   67  H33 UNL     1      -0.198  -2.672   0.528  1.00  0.00           H  
HETATM   68  H34 UNL     1      -0.394  -4.732   1.899  1.00  0.00           H  
HETATM   69  H35 UNL     1       0.378  -4.969   0.313  1.00  0.00           H  
HETATM   70  H36 UNL     1      -1.476  -5.923  -0.731  1.00  0.00           H  
HETATM   71  H37 UNL     1      -2.600  -5.602   0.642  1.00  0.00           H  
HETATM   72  H38 UNL     1      -2.280  -8.774   1.411  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38   39
CONECT    3    4    4   40
CONECT    4    5   41
CONECT    5    6   42   43
CONECT    6    7    7   44
CONECT    7    8   45
CONECT    8    9   46   47
CONECT    9   10   10   48
CONECT   10   11   49
CONECT   11   12   12   50
CONECT   12   13   51
CONECT   13   14   14   52
CONECT   14   15   53
CONECT   15   16   27   54
CONECT   16   17
CONECT   17   18   55   56
CONECT   18   19   20   57
CONECT   19   58   59
CONECT   20   21   21   22
CONECT   22   23   60
CONECT   23   24   61   62
CONECT   24   25   25   26
CONECT   26   63
CONECT   27   28   29   64
CONECT   28   65
CONECT   29   30   66   67
CONECT   30   31   68   69
CONECT   31   32   70   71
CONECT   32   33   33   34
CONECT   34   72
END

HMDB0012994
     RDKit          3D
Leukotriene D5
 72 71  0  0  0  0  0  0  0  0999 V2000
    9.2454   -0.2559   -0.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0567    0.6163   -1.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1313    0.7756   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8596    0.4044    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1576   -0.2252   -1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9997    0.3812   -1.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4851    1.5425   -1.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326    2.5605   -0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0093    2.9812    0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8723    2.5270    1.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544    1.4335    0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0304    1.0317    0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7306   -0.0910    0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929   -0.4968    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6945   -1.5992    0.1464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4430   -1.1967    0.3198 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9469    0.2045   -0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2658    1.4601   -0.1823 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7079    1.6232    1.2034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7818    2.5902   -0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5043    2.6253   -2.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5690    3.5928   -0.3689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1022    4.7185   -1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8740    5.5777   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9760    5.2682    1.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4852    6.7296   -0.6401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635   -2.9471    0.7339 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5722   -2.9587    2.0877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129   -3.3724    0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954   -4.7197    0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588   -5.8196    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1007   -7.1059    0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0628   -7.1875    1.6637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8252   -8.2599    0.6824 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1636   -1.2800   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1963    0.1782   -1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3171   -0.3421    0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5409    0.3363   -2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4687    1.6593   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4974    1.2502    0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3357    0.5868    0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613   -1.2890   -0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8679   -0.5168   -1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909   -0.2352   -2.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020    1.7938   -2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8856    2.4951   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0005    3.5751   -1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4072    3.8379    1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214    3.0276    1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5149    0.8920   -0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4073    1.5614    1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987   -0.5677   -0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2704    0.0381    1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4722   -1.6179   -0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5894   -0.0118   -1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0381    0.3377   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1714    1.3677   -0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5910    0.7434    1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0929    2.3364    1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7743    3.5160    0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7524    4.2959   -1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2721    5.2803   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0169    7.4169   -1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1035   -3.6632    0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8205   -3.2617    2.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0382   -3.4781   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1979   -2.6720    0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3942   -4.7320    1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3784   -4.9685    0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4756   -5.9226   -0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003   -5.6023    0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2801   -8.7736    1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 15 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
 15 54  1  6
 17 55  1  0
 17 56  1  0
 18 57  1  1
 19 58  1  0
 19 59  1  0
 22 60  1  0
 23 61  1  0
 23 62  1  0
 26 63  1  0
 27 64  1  6
 28 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
 30 69  1  0
 31 70  1  0
 31 71  1  0
 34 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
LTD(,5)	HMDB

Chemical Formula

C₂₅H₃₈N₂O₆S

Average Molecular Weight

494.644

Monoisotopic Molecular Weight

494.245057648

IUPAC Name

(5R,6S,7E,9E,11Z,14Z,17Z)-6-{[(2R)-2-amino-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid

Traditional Name

(5R,6S,7E,9E,11Z,14Z,17Z)-6-{[(2R)-2-amino-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C25H38N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h3-4,6-7,9-13,16,20-22,28H,2,5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b4-3-,7-6-,10-9-,12-11+,16-13+/t20-,21+,22-/m0/s1

InChI Key

RWLDHKGRPLNPBN-DSJHTHEWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyeicosapentaenoic acids. These are eicosanoic acids with an attached hydroxyl group and five CC double bonds.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Hydroxyeicosapentaenoic acids

Alternative Parents

Substituents

Hydroxyeicosapentaenoic acid
Alpha-dipeptide
Alpha peptide
Long-chain fatty acid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Cysteine or derivatives
Alpha-amino acid or derivatives
Thia fatty acid
Hydroxy fatty acid
Unsaturated fatty acid
Dicarboxylic acid or derivatives
Fatty acid
Amino acid or derivatives
Secondary carboxylic acid amide
Secondary alcohol
Amino acid
Carboxamide group
Carboxylic acid derivative
Carboxylic acid
Dialkylthioether
Sulfenyl compound
Thioether
Amine
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Carbonyl group
Organopnictogen compound
Primary aliphatic amine
Primary amine
Organosulfur compound
Organonitrogen compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0012994)
Cell membrane (HMDB: HMDB0012994)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0012994)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0012994)

Source

Endogenous

Endogenous (HMDB: HMDB0012994)

Animal

Animal (HMDB: HMDB0012994)

Exogenous

Food

Food (HMDB: HMDB0012994)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0012994)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0012994)

Lipid metabolism pathway (HMDB: HMDB0012994)

Cellular process

Cell signaling (HMDB: HMDB0012994)

Biochemical process

Lipid transport (HMDB: HMDB0012994)

Role

Biological role

Energy source (HMDB: HMDB0012994)

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	0.0028 g/L	ALOGPS
logP	0.9	ALOGPS
logP	0.4	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	3.29	ChemAxon
pKa (Strongest Basic)	8.05	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	149.95 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	141.54 m³·mol⁻¹	ChemAxon
Polarizability	54.95 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	221.956	31661259
DarkChem	[M-H]-	218.295	31661259
DeepCCS	[M+H]+	221.166	30932474
DeepCCS	[M-H]-	218.771	30932474
DeepCCS	[M-2H]-	251.655	30932474
DeepCCS	[M+Na]+	227.079	30932474
AllCCS	[M+H]+	227.8	32859911
AllCCS	[M+H-H2O]+	226.0	32859911
AllCCS	[M+NH4]+	229.4	32859911
AllCCS	[M+Na]+	229.9	32859911
AllCCS	[M-H]-	220.3	32859911
AllCCS	[M+Na-2H]-	223.5	32859911
AllCCS	[M+HCOO]-	227.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Leukotriene D5	CC\C=C/C\C=C/C\C=C/C=C/C=C/[C@H](SC[C@H](N)C(=O)NCC(O)=O)[C@H](O)CCCC(O)=O	6427.2	Standard polar	33892256
Leukotriene D5	CC\C=C/C\C=C/C\C=C/C=C/C=C/[C@H](SC[C@H](N)C(=O)NCC(O)=O)[C@H](O)CCCC(O)=O	3009.8	Standard non polar	33892256
Leukotriene D5	CC\C=C/C\C=C/C\C=C/C=C/C=C/[C@H](SC[C@H](N)C(=O)NCC(O)=O)[C@H](O)CCCC(O)=O	4327.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Leukotriene D5,1TMS,isomer #1	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N)C(=O)NCC(=O)O[Si](C)(C)C)[C@H](O)CCCC(=O)O	4238.8	Semi standard non polar	33892256
Leukotriene D5,1TMS,isomer #2	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N)C(=O)NCC(=O)O)[C@@H](CCCC(=O)O)O[Si](C)(C)C	4285.6	Semi standard non polar	33892256
Leukotriene D5,1TMS,isomer #3	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N)C(=O)NCC(=O)O)[C@H](O)CCCC(=O)O[Si](C)(C)C	4252.2	Semi standard non polar	33892256
Leukotriene D5,1TMS,isomer #4	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O)[C@H](O)CCCC(=O)O	4367.7	Semi standard non polar	33892256
Leukotriene D5,1TMS,isomer #5	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@H](O)CCCC(=O)O	4239.6	Semi standard non polar	33892256
Leukotriene D5,2TMS,isomer #1	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N)C(=O)NCC(=O)O[Si](C)(C)C)[C@@H](CCCC(=O)O)O[Si](C)(C)C	4229.3	Semi standard non polar	33892256
Leukotriene D5,2TMS,isomer #10	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)CCCC(=O)O	4452.9	Semi standard non polar	33892256
Leukotriene D5,2TMS,isomer #11	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@H](O)CCCC(=O)O	4318.5	Semi standard non polar	33892256
Leukotriene D5,2TMS,isomer #2	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N)C(=O)NCC(=O)O[Si](C)(C)C)[C@H](O)CCCC(=O)O[Si](C)(C)C	4190.4	Semi standard non polar	33892256
Leukotriene D5,2TMS,isomer #3	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[C@H](O)CCCC(=O)O	4295.5	Semi standard non polar	33892256
Leukotriene D5,2TMS,isomer #4	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H](O)CCCC(=O)O	4179.6	Semi standard non polar	33892256
Leukotriene D5,2TMS,isomer #5	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N)C(=O)NCC(=O)O)[C@@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4240.7	Semi standard non polar	33892256
Leukotriene D5,2TMS,isomer #6	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O)[C@@H](CCCC(=O)O)O[Si](C)(C)C	4350.7	Semi standard non polar	33892256
Leukotriene D5,2TMS,isomer #7	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@@H](CCCC(=O)O)O[Si](C)(C)C	4237.0	Semi standard non polar	33892256
Leukotriene D5,2TMS,isomer #8	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O)[C@H](O)CCCC(=O)O[Si](C)(C)C	4309.1	Semi standard non polar	33892256
Leukotriene D5,2TMS,isomer #9	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@H](O)CCCC(=O)O[Si](C)(C)C	4188.9	Semi standard non polar	33892256
Leukotriene D5,3TMS,isomer #1	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N)C(=O)NCC(=O)O[Si](C)(C)C)[C@@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4187.1	Semi standard non polar	33892256
Leukotriene D5,3TMS,isomer #10	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CCCC(=O)O)O[Si](C)(C)C	4421.9	Semi standard non polar	33892256
Leukotriene D5,3TMS,isomer #11	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@@H](CCCC(=O)O)O[Si](C)(C)C	4288.0	Semi standard non polar	33892256
Leukotriene D5,3TMS,isomer #12	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)CCCC(=O)O[Si](C)(C)C	4371.5	Semi standard non polar	33892256
Leukotriene D5,3TMS,isomer #13	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@H](O)CCCC(=O)O[Si](C)(C)C	4221.8	Semi standard non polar	33892256
Leukotriene D5,3TMS,isomer #14	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)CCCC(=O)O	4395.7	Semi standard non polar	33892256
Leukotriene D5,3TMS,isomer #2	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[C@@H](CCCC(=O)O)O[Si](C)(C)C	4275.6	Semi standard non polar	33892256
Leukotriene D5,3TMS,isomer #3	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](CCCC(=O)O)O[Si](C)(C)C	4150.6	Semi standard non polar	33892256
Leukotriene D5,3TMS,isomer #4	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[C@H](O)CCCC(=O)O[Si](C)(C)C	4220.1	Semi standard non polar	33892256
Leukotriene D5,3TMS,isomer #5	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H](O)CCCC(=O)O[Si](C)(C)C	4093.9	Semi standard non polar	33892256
Leukotriene D5,3TMS,isomer #6	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)CCCC(=O)O	4360.6	Semi standard non polar	33892256
Leukotriene D5,3TMS,isomer #7	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H](O)CCCC(=O)O	4219.8	Semi standard non polar	33892256
Leukotriene D5,3TMS,isomer #8	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O)[C@@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4289.4	Semi standard non polar	33892256
Leukotriene D5,3TMS,isomer #9	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4160.6	Semi standard non polar	33892256
Leukotriene D5,4TMS,isomer #1	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[C@@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4188.2	Semi standard non polar	33892256
Leukotriene D5,4TMS,isomer #1	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[C@@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3846.4	Standard non polar	33892256
Leukotriene D5,4TMS,isomer #1	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[C@@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4854.3	Standard polar	33892256
Leukotriene D5,4TMS,isomer #10	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CCCC(=O)O)O[Si](C)(C)C	4360.5	Semi standard non polar	33892256
Leukotriene D5,4TMS,isomer #10	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CCCC(=O)O)O[Si](C)(C)C	4001.4	Standard non polar	33892256
Leukotriene D5,4TMS,isomer #10	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CCCC(=O)O)O[Si](C)(C)C	5015.3	Standard polar	33892256
Leukotriene D5,4TMS,isomer #11	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)CCCC(=O)O[Si](C)(C)C	4290.8	Semi standard non polar	33892256
Leukotriene D5,4TMS,isomer #11	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)CCCC(=O)O[Si](C)(C)C	4042.3	Standard non polar	33892256
Leukotriene D5,4TMS,isomer #11	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)CCCC(=O)O[Si](C)(C)C	5048.4	Standard polar	33892256
Leukotriene D5,4TMS,isomer #2	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4059.2	Semi standard non polar	33892256
Leukotriene D5,4TMS,isomer #2	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3751.2	Standard non polar	33892256
Leukotriene D5,4TMS,isomer #2	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	5150.4	Standard polar	33892256
Leukotriene D5,4TMS,isomer #3	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CCCC(=O)O)O[Si](C)(C)C	4307.2	Semi standard non polar	33892256
Leukotriene D5,4TMS,isomer #3	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CCCC(=O)O)O[Si](C)(C)C	3957.9	Standard non polar	33892256
Leukotriene D5,4TMS,isomer #3	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CCCC(=O)O)O[Si](C)(C)C	4973.2	Standard polar	33892256
Leukotriene D5,4TMS,isomer #4	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](CCCC(=O)O)O[Si](C)(C)C	4173.4	Semi standard non polar	33892256
Leukotriene D5,4TMS,isomer #4	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](CCCC(=O)O)O[Si](C)(C)C	3912.7	Standard non polar	33892256
Leukotriene D5,4TMS,isomer #4	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](CCCC(=O)O)O[Si](C)(C)C	4913.9	Standard polar	33892256
Leukotriene D5,4TMS,isomer #5	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)CCCC(=O)O[Si](C)(C)C	4251.7	Semi standard non polar	33892256
Leukotriene D5,4TMS,isomer #5	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)CCCC(=O)O[Si](C)(C)C	3991.5	Standard non polar	33892256
Leukotriene D5,4TMS,isomer #5	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)CCCC(=O)O[Si](C)(C)C	5017.3	Standard polar	33892256
Leukotriene D5,4TMS,isomer #6	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H](O)CCCC(=O)O[Si](C)(C)C	4109.3	Semi standard non polar	33892256
Leukotriene D5,4TMS,isomer #6	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H](O)CCCC(=O)O[Si](C)(C)C	3940.7	Standard non polar	33892256
Leukotriene D5,4TMS,isomer #6	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H](O)CCCC(=O)O[Si](C)(C)C	4946.2	Standard polar	33892256
Leukotriene D5,4TMS,isomer #7	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)CCCC(=O)O	4293.4	Semi standard non polar	33892256
Leukotriene D5,4TMS,isomer #7	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)CCCC(=O)O	4055.8	Standard non polar	33892256
Leukotriene D5,4TMS,isomer #7	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)CCCC(=O)O	5051.4	Standard polar	33892256
Leukotriene D5,4TMS,isomer #8	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4328.1	Semi standard non polar	33892256
Leukotriene D5,4TMS,isomer #8	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3943.8	Standard non polar	33892256
Leukotriene D5,4TMS,isomer #8	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4970.0	Standard polar	33892256
Leukotriene D5,4TMS,isomer #9	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4170.5	Semi standard non polar	33892256
Leukotriene D5,4TMS,isomer #9	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3901.5	Standard non polar	33892256
Leukotriene D5,4TMS,isomer #9	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[C@@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4890.1	Standard polar	33892256
Leukotriene D5,5TMS,isomer #1	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4206.1	Semi standard non polar	33892256
Leukotriene D5,5TMS,isomer #1	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3944.5	Standard non polar	33892256
Leukotriene D5,5TMS,isomer #1	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4607.3	Standard polar	33892256
Leukotriene D5,5TMS,isomer #2	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4080.6	Semi standard non polar	33892256
Leukotriene D5,5TMS,isomer #2	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3908.5	Standard non polar	33892256
Leukotriene D5,5TMS,isomer #2	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4570.6	Standard polar	33892256
Leukotriene D5,5TMS,isomer #3	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CCCC(=O)O)O[Si](C)(C)C	4264.4	Semi standard non polar	33892256
Leukotriene D5,5TMS,isomer #3	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CCCC(=O)O)O[Si](C)(C)C	4002.0	Standard non polar	33892256
Leukotriene D5,5TMS,isomer #3	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CCCC(=O)O)O[Si](C)(C)C	4695.2	Standard polar	33892256
Leukotriene D5,5TMS,isomer #4	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)CCCC(=O)O[Si](C)(C)C	4195.0	Semi standard non polar	33892256
Leukotriene D5,5TMS,isomer #4	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)CCCC(=O)O[Si](C)(C)C	4037.4	Standard non polar	33892256
Leukotriene D5,5TMS,isomer #4	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)CCCC(=O)O[Si](C)(C)C	4745.2	Standard polar	33892256
Leukotriene D5,5TMS,isomer #5	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4260.5	Semi standard non polar	33892256
Leukotriene D5,5TMS,isomer #5	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3989.9	Standard non polar	33892256
Leukotriene D5,5TMS,isomer #5	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4683.8	Standard polar	33892256
Leukotriene D5,1TBDMS,isomer #1	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)CCCC(=O)O	4497.0	Semi standard non polar	33892256
Leukotriene D5,1TBDMS,isomer #2	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N)C(=O)NCC(=O)O)[C@@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	4537.7	Semi standard non polar	33892256
Leukotriene D5,1TBDMS,isomer #3	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N)C(=O)NCC(=O)O)[C@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	4512.4	Semi standard non polar	33892256
Leukotriene D5,1TBDMS,isomer #4	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O)[C@H](O)CCCC(=O)O	4567.6	Semi standard non polar	33892256
Leukotriene D5,1TBDMS,isomer #5	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@H](O)CCCC(=O)O	4491.0	Semi standard non polar	33892256
Leukotriene D5,2TBDMS,isomer #1	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	4740.7	Semi standard non polar	33892256
Leukotriene D5,2TBDMS,isomer #10	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O)CCCC(=O)O	4882.3	Semi standard non polar	33892256
Leukotriene D5,2TBDMS,isomer #11	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@H](O)CCCC(=O)O	4749.2	Semi standard non polar	33892256
Leukotriene D5,2TBDMS,isomer #2	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	4685.8	Semi standard non polar	33892256
Leukotriene D5,2TBDMS,isomer #3	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)CCCC(=O)O	4741.0	Semi standard non polar	33892256
Leukotriene D5,2TBDMS,isomer #4	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O)CCCC(=O)O	4669.6	Semi standard non polar	33892256
Leukotriene D5,2TBDMS,isomer #5	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N)C(=O)NCC(=O)O)[C@@H](CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4758.7	Semi standard non polar	33892256
Leukotriene D5,2TBDMS,isomer #6	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O)[C@@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	4795.9	Semi standard non polar	33892256
Leukotriene D5,2TBDMS,isomer #7	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	4731.8	Semi standard non polar	33892256
Leukotriene D5,2TBDMS,isomer #8	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O)[C@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	4746.2	Semi standard non polar	33892256
Leukotriene D5,2TBDMS,isomer #9	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	4677.7	Semi standard non polar	33892256
Leukotriene D5,3TBDMS,isomer #1	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4905.6	Semi standard non polar	33892256
Leukotriene D5,3TBDMS,isomer #10	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	5108.3	Semi standard non polar	33892256
Leukotriene D5,3TBDMS,isomer #11	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	4936.9	Semi standard non polar	33892256
Leukotriene D5,3TBDMS,isomer #12	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	5065.5	Semi standard non polar	33892256
Leukotriene D5,3TBDMS,isomer #13	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	4870.1	Semi standard non polar	33892256
Leukotriene D5,3TBDMS,isomer #14	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O)CCCC(=O)O	5036.8	Semi standard non polar	33892256
Leukotriene D5,3TBDMS,isomer #2	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	4931.2	Semi standard non polar	33892256
Leukotriene D5,3TBDMS,isomer #3	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	4890.5	Semi standard non polar	33892256
Leukotriene D5,3TBDMS,isomer #4	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	4871.7	Semi standard non polar	33892256
Leukotriene D5,3TBDMS,isomer #5	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	4830.5	Semi standard non polar	33892256
Leukotriene D5,3TBDMS,isomer #6	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O)CCCC(=O)O	5051.7	Semi standard non polar	33892256
Leukotriene D5,3TBDMS,isomer #7	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O)CCCC(=O)O	4870.1	Semi standard non polar	33892256
Leukotriene D5,3TBDMS,isomer #8	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O)[C@@H](CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4942.8	Semi standard non polar	33892256
Leukotriene D5,3TBDMS,isomer #9	CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@@H](CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4894.2	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 - Leukotriene D5 GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-7409700000-83e939c62a0ea0227530	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene D5 GC-MS (2 TMS) - 70eV, Positive	splash10-00dl-9201413000-27f134b031ca64a41d5c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene D5 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene D5 10V, Positive-QTOF	splash10-004j-1102900000-277c515a8d3daefa8a03	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene D5 20V, Positive-QTOF	splash10-0553-8629400000-0dec09bc040f66c326df	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene D5 40V, Positive-QTOF	splash10-00b9-9135000000-2e83d6d8222c372a562a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene D5 10V, Negative-QTOF	splash10-002g-0203900000-907d2e0aa49d3c007bb7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene D5 20V, Negative-QTOF	splash10-003r-2439100000-4ebe077961b7db2fa655	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene D5 40V, Negative-QTOF	splash10-00di-6911000000-4fa82eb1763f102d2760	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene D5 10V, Negative-QTOF	splash10-002f-0900800000-f53c678447ec8200f8da	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene D5 20V, Negative-QTOF	splash10-054n-4902100000-d4d9b128bdbc46a0f8ed	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene D5 40V, Negative-QTOF	splash10-0007-9310000000-a9ac521af7b8f2b37c8d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene D5 10V, Positive-QTOF	splash10-00kk-3944500000-a380ce16e2876ad8790d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene D5 20V, Positive-QTOF	splash10-00ku-2900000000-4268e484dedf07ab514a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene D5 40V, Positive-QTOF	splash10-0apl-2900000000-d1b3bac1a61d90e4a36a	2021-09-23	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

FDB029238

KNApSAcK ID

Not Available

Chemspider ID

30776673

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481571

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Leukotriene D5 (HMDB0012994)

MOL for HMDB0012994 (Leukotriene D5)

3D MOL for HMDB0012994 (Leukotriene D5)

3D SDF for HMDB0012994 (Leukotriene D5)

3D-SDF for HMDB0012994 (Leukotriene D5)

PDB for HMDB0012994 (Leukotriene D5)

3D PDB for HMDB0012994 (Leukotriene D5)

SMILES for HMDB0012994 (Leukotriene D5)

INCHI for HMDB0012994 (Leukotriene D5)

Structure for HMDB0012994 (Leukotriene D5)

3D Structure for HMDB0012994 (Leukotriene D5)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra