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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 proteins XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2007-05-23 10:28:31 UTC

Update Date

2022-03-07 02:49:31 UTC

HMDB ID

HMDB0006465

Secondary Accession Numbers

HMDB0004414
HMDB0005075
HMDB04414
HMDB05075
HMDB06465

Metabolite Identification

Common Name

Leukotriene F4

Description

Leukotriene F4 is an intermediate in Arachidonic acid metabolism. Leukotriene F4 is converted from Leukotriene E4 via the enzyme Transferases (EC 2.3.2.-).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


  Mrv0541 02231220392D          

 39 38  0  0  1  0            999 V2000
   16.8299   -5.2484    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.1155   -3.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8299   -7.7234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5430   -4.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1155   -8.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5444   -6.4859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2576   -3.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2576  -10.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6865  -10.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4010   -6.8984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2576   -8.9609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1155   -4.0108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8299   -4.4233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4010   -4.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6865   -4.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1155   -5.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1155   -6.4859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9720   -4.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5444   -4.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6865   -8.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6865   -8.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4010   -7.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2589   -4.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8299   -6.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2576   -4.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9720   -9.3734    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1168   -7.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8314   -8.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1168   -6.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8314   -8.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9734   -4.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9720  -10.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8314   -6.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5458   -9.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6879   -4.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8314   -5.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1168   -5.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4024   -4.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1168   -4.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
 12  2  1  6  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 22  2  0  0  0  0
  6 24  2  0  0  0  0
  7 25  2  0  0  0  0
  8 32  1  0  0  0  0
  9 32  2  0  0  0  0
 17 10  1  1  0  0  0
 10 22  1  0  0  0  0
 26 11  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 19  1  1  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 26  1  0  0  0  0
 23 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  2  0  0  0  0
 33 36  2  0  0  0  0
 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
 37 39  1  0  0  0  0
 38 39  2  0  0  0  0
M  END

HMDB0006465
     RDKit          3D
Leukotriene F4
 83 82  0  0  0  0  0  0  0  0999 V2000
   10.7597    0.8189   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9312   -0.2826   -1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5925   -1.3618   -0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8345   -1.0133    0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4552   -0.4858    0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3277    0.7442    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6460    0.9365   -1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8236    0.0421   -1.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7272   -1.3540   -1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571   -1.8913   -1.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125   -1.2550   -1.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2379   -0.7065   -0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154   -0.0566   -0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999   -0.7289   -0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216   -0.1199   -0.2272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2108   -0.6276    1.3370 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6912   -2.3302    1.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8454   -2.7324    0.5360 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9744   -1.9197    0.9379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0223   -1.5603    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0197   -1.9495   -1.1144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1469   -0.7048    0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3474   -0.7394   -0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4647    0.1635    0.1343 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8811   -0.2330    1.4696 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6314   -0.0632   -0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5652    0.1722   -2.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8265   -0.5509   -0.2841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2522   -4.1558    0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3463   -4.4205    1.4158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3769   -5.1778    0.5793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5131    1.3628   -0.3955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9352    1.6168   -0.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9530    2.1556    0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294    3.6362    0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    4.1992    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468    5.6988    0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1263    6.2569    0.3882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3486    6.5230    0.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1140    0.4551    0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5574    1.0953   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0909    1.7220   -0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1324    0.1689   -1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5904   -0.7782   -2.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5537   -1.8628    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9548   -2.0960   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7534   -1.9781    1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4908   -0.3042    1.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7712   -1.3023    0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1045   -0.1851    1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9027    1.6148    0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7087    2.0068   -1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    0.4883   -2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3145    0.1276   -2.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6152   -2.0377   -1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6987   -2.9931   -0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079   -2.4537   -0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8814    0.4791   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7618    0.9665   -1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1103   -1.7721   -0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0731   -0.5637   -1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8287   -2.9775    1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034   -2.5678    2.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6641   -2.6771   -0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0134   -1.5856    1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4113   -1.0100    1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8122    0.3710    0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1180   -0.5132   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6961   -1.8112   -0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1915    1.2156    0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1015   -0.1386    2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6831    0.3633    1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0651   -0.5760    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4061   -5.0255    0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2070    1.7037   -1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4486    0.8085   -0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460    1.8717    1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879    1.8576    0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6054    4.1321    1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    3.8982   -0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0917    3.9011    1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8435    3.8349   -0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2325    6.2216    0.4286 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  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
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 18 29  1  0
 29 30  2  0
 29 31  1  0
 15 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  0
  7 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
 10 56  1  0
 11 57  1  0
 12 58  1  0
 13 59  1  0
 14 60  1  0
 15 61  1  6
 17 62  1  0
 17 63  1  0
 18 64  1  6
 19 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  1
 25 71  1  0
 25 72  1  0
 28 73  1  0
 31 74  1  0
 32 75  1  6
 33 76  1  0
 34 77  1  0
 34 78  1  0
 35 79  1  0
 35 80  1  0
 36 81  1  0
 36 82  1  0
 39 83  1  0
M  END


  Mrv0541 02231220392D          

 39 38  0  0  1  0            999 V2000
   16.8299   -5.2484    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.1155   -3.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8299   -7.7234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5430   -4.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1155   -8.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5444   -6.4859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2576   -3.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2576  -10.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6865  -10.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4010   -6.8984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2576   -8.9609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1155   -4.0108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8299   -4.4233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4010   -4.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6865   -4.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1155   -5.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1155   -6.4859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9720   -4.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5444   -4.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6865   -8.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6865   -8.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4010   -7.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2589   -4.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8299   -6.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2576   -4.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9720   -9.3734    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1168   -7.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8314   -8.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1168   -6.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8314   -8.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9734   -4.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9720  -10.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8314   -6.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5458   -9.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6879   -4.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8314   -5.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1168   -5.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4024   -4.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1168   -4.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
 12  2  1  6  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 22  2  0  0  0  0
  6 24  2  0  0  0  0
  7 25  2  0  0  0  0
  8 32  1  0  0  0  0
  9 32  2  0  0  0  0
 17 10  1  1  0  0  0
 10 22  1  0  0  0  0
 26 11  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 19  1  1  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 26  1  0  0  0  0
 23 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  2  0  0  0  0
 33 36  2  0  0  0  0
 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
 37 39  1  0  0  0  0
 38 39  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006465

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H44N2O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-24(23(31)15-14-17-26(33)34)39-20-22(28(37)38)30-25(32)19-18-21(29)27(35)36/h6-7,9-13,16,21-24,31H,2-5,8,14-15,17-20,29H2,1H3,(H,30,32)(H,33,34)(H,35,36)(H,37,38)/b7-6-,10-9-,12-11+,16-13+/t21-,22-,23-,24+/m0/s1

> <INCHI_KEY>
PYSODLWHFWCFLV-VJBFNVCUSA-N

> <FORMULA>
C28H44N2O8S

> <MOLECULAR_WEIGHT>
568.723

> <EXACT_MASS>
568.281837084

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
62.919551999771414

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-[(4S)-4-amino-4-carboxybutanamido]-2-carboxyethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
1.1398587782249832

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8250885227652764

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7728934985652813

> <JCHEM_PKA_STRONGEST_BASIC>
9.31206477255663

> <JCHEM_POLAR_SURFACE_AREA>
187.24999999999997

> <JCHEM_REFRACTIVITY>
155.7075

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
leukotriene F4

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006465
     RDKit          3D
Leukotriene F4
 83 82  0  0  0  0  0  0  0  0999 V2000
   10.7597    0.8189   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9312   -0.2826   -1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5925   -1.3618   -0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8345   -1.0133    0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4552   -0.4858    0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3277    0.7442    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6460    0.9365   -1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8236    0.0421   -1.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7272   -1.3540   -1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571   -1.8913   -1.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125   -1.2550   -1.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2379   -0.7065   -0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154   -0.0566   -0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999   -0.7289   -0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216   -0.1199   -0.2272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2108   -0.6276    1.3370 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6912   -2.3302    1.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8454   -2.7324    0.5360 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9744   -1.9197    0.9379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0223   -1.5603    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0197   -1.9495   -1.1144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1469   -0.7048    0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3474   -0.7394   -0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4647    0.1635    0.1343 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8811   -0.2330    1.4696 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6314   -0.0632   -0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5652    0.1722   -2.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8265   -0.5509   -0.2841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2522   -4.1558    0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3463   -4.4205    1.4158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3769   -5.1778    0.5793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5131    1.3628   -0.3955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9352    1.6168   -0.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9530    2.1556    0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294    3.6362    0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    4.1992    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468    5.6988    0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1263    6.2569    0.3882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3486    6.5230    0.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1140    0.4551    0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5574    1.0953   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0909    1.7220   -0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1324    0.1689   -1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5904   -0.7782   -2.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5537   -1.8628    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9548   -2.0960   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7534   -1.9781    1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4908   -0.3042    1.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7712   -1.3023    0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1045   -0.1851    1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9027    1.6148    0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7087    2.0068   -1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    0.4883   -2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3145    0.1276   -2.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6152   -2.0377   -1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6987   -2.9931   -0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079   -2.4537   -0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8814    0.4791   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7618    0.9665   -1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1103   -1.7721   -0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0731   -0.5637   -1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8287   -2.9775    1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034   -2.5678    2.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6641   -2.6771   -0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0134   -1.5856    1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4113   -1.0100    1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8122    0.3710    0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1180   -0.5132   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6961   -1.8112   -0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1915    1.2156    0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1015   -0.1386    2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6831    0.3633    1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0651   -0.5760    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4061   -5.0255    0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2070    1.7037   -1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4486    0.8085   -0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460    1.8717    1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879    1.8576    0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6054    4.1321    1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    3.8982   -0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0917    3.9011    1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8435    3.8349   -0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2325    6.2216    0.4286 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  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
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 18 29  1  0
 29 30  2  0
 29 31  1  0
 15 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  0
  7 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
 10 56  1  0
 11 57  1  0
 12 58  1  0
 13 59  1  0
 14 60  1  0
 15 61  1  6
 17 62  1  0
 17 63  1  0
 18 64  1  6
 19 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  1
 25 71  1  0
 25 72  1  0
 28 73  1  0
 31 74  1  0
 32 75  1  6
 33 76  1  0
 34 77  1  0
 34 78  1  0
 35 79  1  0
 35 80  1  0
 36 81  1  0
 36 82  1  0
 39 83  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      31.416  -9.797   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0      30.082  -5.947   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      31.416 -14.417   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      23.414  -8.257   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      30.082 -15.187   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      32.750 -12.107   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      24.748  -5.947   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      24.748 -19.807   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      27.415 -19.807   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      28.749 -12.877   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      24.748 -16.727   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      30.082  -7.487   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.416  -8.257   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.749  -8.257   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.415  -7.487   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.082 -10.567   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.082 -12.107   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.081  -8.257   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.750  -7.487   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      27.415 -15.187   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.415 -16.727   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.749 -14.417   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      34.083  -8.257   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      31.416 -12.877   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.748  -7.487   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      26.081 -17.497   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      39.418 -14.417   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      40.752 -15.187   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      39.418 -12.877   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      40.752 -16.727   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      35.417  -7.487   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      26.081 -19.037   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      40.752 -12.107   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      42.085 -17.497   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      36.751  -8.257   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      40.752 -10.567   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      39.418  -9.797   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      38.084  -7.487   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      39.418  -8.257   0.000  0.00  0.00           C+0
CONECT    1   13   16                                                       
CONECT    2   12                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5   22                                                            
CONECT    6   24                                                            
CONECT    7   25                                                            
CONECT    8   32                                                            
CONECT    9   32                                                            
CONECT   10   17   22                                                       
CONECT   11   26                                                            
CONECT   12    2   13   14                                                  
CONECT   13    1   12   19                                                  
CONECT   14   12   15                                                       
CONECT   15   14   18                                                       
CONECT   16    1   17                                                       
CONECT   17   10   16   24                                                  
CONECT   18   15   25                                                       
CONECT   19   13   23                                                       
CONECT   20   21   22                                                       
CONECT   21   20   26                                                       
CONECT   22    5   10   20                                                  
CONECT   23   19   31                                                       
CONECT   24    3    6   17                                                  
CONECT   25    4    7   18                                                  
CONECT   26   11   21   32                                                  
CONECT   27   28   29                                                       
CONECT   28   27   30                                                       
CONECT   29   27   33                                                       
CONECT   30   28   34                                                       
CONECT   31   23   35                                                       
CONECT   32    8    9   26                                                  
CONECT   33   29   36                                                       
CONECT   34   30                                                            
CONECT   35   31   38                                                       
CONECT   36   33   37                                                       
CONECT   37   36   39                                                       
CONECT   38   35   39                                                       
CONECT   39   37   38                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   76    0
END

COMPND    HMDB0006465
HETATM    1  C1  UNL     1      10.760   0.819  -0.602  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.931  -0.283  -1.241  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.593  -1.362  -0.283  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.834  -1.013   0.936  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.455  -0.486   0.791  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.328   0.744   0.049  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.646   0.937  -1.035  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.824   0.042  -1.845  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.727  -1.354  -1.503  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.557  -1.891  -1.131  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.312  -1.255  -1.016  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.238  -0.706  -0.916  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.015  -0.057  -0.808  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.100  -0.729  -0.366  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.422  -0.120  -0.227  1.00  0.00           C  
HETATM   16  S1  UNL     1      -2.211  -0.628   1.337  1.00  0.00           S  
HETATM   17  C16 UNL     1      -2.691  -2.330   1.419  1.00  0.00           C  
HETATM   18  C17 UNL     1      -3.845  -2.732   0.536  1.00  0.00           C  
HETATM   19  N1  UNL     1      -4.974  -1.920   0.938  1.00  0.00           N  
HETATM   20  C18 UNL     1      -6.022  -1.560   0.056  1.00  0.00           C  
HETATM   21  O1  UNL     1      -6.020  -1.949  -1.114  1.00  0.00           O  
HETATM   22  C19 UNL     1      -7.147  -0.705   0.541  1.00  0.00           C  
HETATM   23  C20 UNL     1      -8.347  -0.739  -0.371  1.00  0.00           C  
HETATM   24  C21 UNL     1      -9.465   0.163   0.134  1.00  0.00           C  
HETATM   25  N2  UNL     1      -9.881  -0.233   1.470  1.00  0.00           N  
HETATM   26  C22 UNL     1     -10.631  -0.063  -0.796  1.00  0.00           C  
HETATM   27  O2  UNL     1     -10.565   0.172  -2.022  1.00  0.00           O  
HETATM   28  O3  UNL     1     -11.827  -0.551  -0.284  1.00  0.00           O  
HETATM   29  C23 UNL     1      -4.252  -4.156   0.878  1.00  0.00           C  
HETATM   30  O4  UNL     1      -5.346  -4.421   1.416  1.00  0.00           O  
HETATM   31  O5  UNL     1      -3.377  -5.178   0.579  1.00  0.00           O  
HETATM   32  C24 UNL     1      -1.513   1.363  -0.396  1.00  0.00           C  
HETATM   33  O6  UNL     1      -2.935   1.617  -0.261  1.00  0.00           O  
HETATM   34  C25 UNL     1      -0.953   2.156   0.768  1.00  0.00           C  
HETATM   35  C26 UNL     1      -1.029   3.636   0.581  1.00  0.00           C  
HETATM   36  C27 UNL     1      -2.400   4.199   0.371  1.00  0.00           C  
HETATM   37  C28 UNL     1      -2.247   5.699   0.270  1.00  0.00           C  
HETATM   38  O7  UNL     1      -1.126   6.257   0.388  1.00  0.00           O  
HETATM   39  O8  UNL     1      -3.349   6.523   0.040  1.00  0.00           O  
HETATM   40  H1  UNL     1      11.114   0.455   0.360  1.00  0.00           H  
HETATM   41  H2  UNL     1      11.557   1.095  -1.307  1.00  0.00           H  
HETATM   42  H3  UNL     1      10.091   1.722  -0.498  1.00  0.00           H  
HETATM   43  H4  UNL     1       9.132   0.169  -1.817  1.00  0.00           H  
HETATM   44  H5  UNL     1      10.590  -0.778  -2.030  1.00  0.00           H  
HETATM   45  H6  UNL     1      10.554  -1.863   0.002  1.00  0.00           H  
HETATM   46  H7  UNL     1       8.955  -2.096  -0.856  1.00  0.00           H  
HETATM   47  H8  UNL     1       8.753  -1.978   1.537  1.00  0.00           H  
HETATM   48  H9  UNL     1       9.491  -0.304   1.524  1.00  0.00           H  
HETATM   49  H10 UNL     1       6.771  -1.302   0.582  1.00  0.00           H  
HETATM   50  H11 UNL     1       7.104  -0.185   1.886  1.00  0.00           H  
HETATM   51  H12 UNL     1       7.903   1.615   0.502  1.00  0.00           H  
HETATM   52  H13 UNL     1       6.709   2.007  -1.413  1.00  0.00           H  
HETATM   53  H14 UNL     1       4.851   0.488  -2.033  1.00  0.00           H  
HETATM   54  H15 UNL     1       6.315   0.128  -2.910  1.00  0.00           H  
HETATM   55  H16 UNL     1       6.615  -2.038  -1.560  1.00  0.00           H  
HETATM   56  H17 UNL     1       4.699  -2.993  -0.905  1.00  0.00           H  
HETATM   57  H18 UNL     1       2.708  -2.454  -0.633  1.00  0.00           H  
HETATM   58  H19 UNL     1       2.881   0.479  -1.311  1.00  0.00           H  
HETATM   59  H20 UNL     1       0.762   0.967  -1.048  1.00  0.00           H  
HETATM   60  H21 UNL     1       0.110  -1.772  -0.128  1.00  0.00           H  
HETATM   61  H22 UNL     1      -2.073  -0.564  -1.038  1.00  0.00           H  
HETATM   62  H23 UNL     1      -1.829  -2.978   1.146  1.00  0.00           H  
HETATM   63  H24 UNL     1      -2.903  -2.568   2.491  1.00  0.00           H  
HETATM   64  H25 UNL     1      -3.664  -2.677  -0.526  1.00  0.00           H  
HETATM   65  H26 UNL     1      -5.013  -1.586   1.920  1.00  0.00           H  
HETATM   66  H27 UNL     1      -7.411  -1.010   1.573  1.00  0.00           H  
HETATM   67  H28 UNL     1      -6.812   0.371   0.576  1.00  0.00           H  
HETATM   68  H29 UNL     1      -8.118  -0.513  -1.427  1.00  0.00           H  
HETATM   69  H30 UNL     1      -8.696  -1.811  -0.351  1.00  0.00           H  
HETATM   70  H31 UNL     1      -9.192   1.216   0.055  1.00  0.00           H  
HETATM   71  H32 UNL     1      -9.101  -0.139   2.146  1.00  0.00           H  
HETATM   72  H33 UNL     1     -10.683   0.363   1.797  1.00  0.00           H  
HETATM   73  H34 UNL     1     -12.065  -0.576   0.689  1.00  0.00           H  
HETATM   74  H35 UNL     1      -2.406  -5.026   0.363  1.00  0.00           H  
HETATM   75  H36 UNL     1      -1.207   1.704  -1.373  1.00  0.00           H  
HETATM   76  H37 UNL     1      -3.449   0.808  -0.482  1.00  0.00           H  
HETATM   77  H38 UNL     1      -1.546   1.872   1.684  1.00  0.00           H  
HETATM   78  H39 UNL     1       0.088   1.858   0.951  1.00  0.00           H  
HETATM   79  H40 UNL     1      -0.605   4.132   1.501  1.00  0.00           H  
HETATM   80  H41 UNL     1      -0.356   3.898  -0.281  1.00  0.00           H  
HETATM   81  H42 UNL     1      -3.092   3.901   1.161  1.00  0.00           H  
HETATM   82  H43 UNL     1      -2.843   3.835  -0.609  1.00  0.00           H  
HETATM   83  H44 UNL     1      -4.233   6.222   0.429  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3   43   44
CONECT    3    4   45   46
CONECT    4    5   47   48
CONECT    5    6   49   50
CONECT    6    7    7   51
CONECT    7    8   52
CONECT    8    9   53   54
CONECT    9   10   10   55
CONECT   10   11   56
CONECT   11   12   12   57
CONECT   12   13   58
CONECT   13   14   14   59
CONECT   14   15   60
CONECT   15   16   32   61
CONECT   16   17
CONECT   17   18   62   63
CONECT   18   19   29   64
CONECT   19   20   65
CONECT   20   21   21   22
CONECT   22   23   66   67
CONECT   23   24   68   69
CONECT   24   25   26   70
CONECT   25   71   72
CONECT   26   27   27   28
CONECT   28   73
CONECT   29   30   30   31
CONECT   31   74
CONECT   32   33   34   75
CONECT   33   76
CONECT   34   35   77   78
CONECT   35   36   79   80
CONECT   36   37   81   82
CONECT   37   38   38   39
CONECT   39   83
END

HMDB0006465
     RDKit          3D
Leukotriene F4
 83 82  0  0  0  0  0  0  0  0999 V2000
   10.7597    0.8189   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9312   -0.2826   -1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5925   -1.3618   -0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8345   -1.0133    0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4552   -0.4858    0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3277    0.7442    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6460    0.9365   -1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8236    0.0421   -1.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7272   -1.3540   -1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571   -1.8913   -1.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125   -1.2550   -1.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2379   -0.7065   -0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154   -0.0566   -0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999   -0.7289   -0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216   -0.1199   -0.2272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2108   -0.6276    1.3370 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6912   -2.3302    1.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8454   -2.7324    0.5360 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9744   -1.9197    0.9379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0223   -1.5603    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0197   -1.9495   -1.1144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1469   -0.7048    0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3474   -0.7394   -0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4647    0.1635    0.1343 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8811   -0.2330    1.4696 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6314   -0.0632   -0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5652    0.1722   -2.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8265   -0.5509   -0.2841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2522   -4.1558    0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3463   -4.4205    1.4158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3769   -5.1778    0.5793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5131    1.3628   -0.3955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9352    1.6168   -0.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9530    2.1556    0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294    3.6362    0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    4.1992    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468    5.6988    0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1263    6.2569    0.3882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3486    6.5230    0.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1140    0.4551    0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5574    1.0953   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0909    1.7220   -0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1324    0.1689   -1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5904   -0.7782   -2.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5537   -1.8628    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9548   -2.0960   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7534   -1.9781    1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4908   -0.3042    1.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7712   -1.3023    0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1045   -0.1851    1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9027    1.6148    0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7087    2.0068   -1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    0.4883   -2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3145    0.1276   -2.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6152   -2.0377   -1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6987   -2.9931   -0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079   -2.4537   -0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8814    0.4791   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7618    0.9665   -1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1103   -1.7721   -0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0731   -0.5637   -1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8287   -2.9775    1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034   -2.5678    2.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6641   -2.6771   -0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0134   -1.5856    1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4113   -1.0100    1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8122    0.3710    0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1180   -0.5132   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6961   -1.8112   -0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1915    1.2156    0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1015   -0.1386    2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6831    0.3633    1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0651   -0.5760    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4061   -5.0255    0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2070    1.7037   -1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4486    0.8085   -0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460    1.8717    1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879    1.8576    0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6054    4.1321    1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    3.8982   -0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0917    3.9011    1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8435    3.8349   -0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2325    6.2216    0.4286 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  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
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 18 29  1  0
 29 30  2  0
 29 31  1  0
 15 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  0
  7 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
 10 56  1  0
 11 57  1  0
 12 58  1  0
 13 59  1  0
 14 60  1  0
 15 61  1  6
 17 62  1  0
 17 63  1  0
 18 64  1  6
 19 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  1
 25 71  1  0
 25 72  1  0
 28 73  1  0
 31 74  1  0
 32 75  1  6
 33 76  1  0
 34 77  1  0
 34 78  1  0
 35 79  1  0
 35 80  1  0
 36 81  1  0
 36 82  1  0
 39 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5(S)-Hydroxy-6(R)-S-gamma-glutamylcysteine-7,9-trans-11,14-cis-eicosatetraenoic acid	ChEBI
L-gamma-Glutamyl-S-{(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]pentadeca-2,4,6,9-tetraen-1-yl}-L-cysteine	ChEBI
Leukotriene F-4	ChEBI
LTF4	ChEBI
5(S)-Hydroxy-6(R)-S-g-glutamylcysteine-7,9-trans-11,14-cis-eicosatetraenoate	Generator
5(S)-Hydroxy-6(R)-S-g-glutamylcysteine-7,9-trans-11,14-cis-eicosatetraenoic acid	Generator
5(S)-Hydroxy-6(R)-S-gamma-glutamylcysteine-7,9-trans-11,14-cis-eicosatetraenoate	Generator
5(S)-Hydroxy-6(R)-S-γ-glutamylcysteine-7,9-trans-11,14-cis-eicosatetraenoate	Generator
5(S)-Hydroxy-6(R)-S-γ-glutamylcysteine-7,9-trans-11,14-cis-eicosatetraenoic acid	Generator
L-g-Glutamyl-S-{(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]pentadeca-2,4,6,9-tetraen-1-yl}-L-cysteine	Generator
L-Γ-glutamyl-S-{(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]pentadeca-2,4,6,9-tetraen-1-yl}-L-cysteine	Generator
5S-Hydroxy-6R-(S-glutamylcysteinyl)-7E,9E,11Z,14Z-eicosatetraenoate	HMDB
5S-Hydroxy-6R-(S-glutamylcysteinyl)-7E,9E,11Z,14Z-eicosatetraenoic acid	HMDB

Chemical Formula

C₂₈H₄₄N₂O₈S

Average Molecular Weight

568.723

Monoisotopic Molecular Weight

568.281837084

IUPAC Name

(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-[(4S)-4-amino-4-carboxybutanamido]-2-carboxyethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

Traditional Name

leukotriene F4

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C28H44N2O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-24(23(31)15-14-17-26(33)34)39-20-22(28(37)38)30-25(32)19-18-21(29)27(35)36/h6-7,9-13,16,21-24,31H,2-5,8,14-15,17-20,29H2,1H3,(H,30,32)(H,33,34)(H,35,36)(H,37,38)/b7-6-,10-9-,12-11+,16-13+/t21-,22-,23-,24+/m0/s1

InChI Key

PYSODLWHFWCFLV-VJBFNVCUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as leukotrienes. These are eicosanoids containing a hydroxyl group attached to the aliphatic chain of an arachidonic acid. Leukotrienes have four double bonds, three (and only three) of which are conjugated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Leukotrienes

Alternative Parents

Substituents

Leukotriene
Hydroxyeicosatetraenoic acid
Alpha-dipeptide
Gamma-glutamyl alpha-amino acid
Glutamine or derivatives
N-acyl-l-alpha-amino acid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Cysteine or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
L-alpha-amino acid
Tricarboxylic acid or derivatives
Hydroxy fatty acid
Thia fatty acid
Fatty amide
N-acyl-amine
Secondary alcohol
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Amino acid
Thioether
Sulfenyl compound
Dialkylthioether
Carboxylic acid derivative
Carboxylic acid
Primary amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alcohol
Primary aliphatic amine
Organonitrogen compound
Carbonyl group
Organooxygen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Organosulfur compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

leukotriene (CHEBI:27491 )
Leukotrienes (C06462 )
Leukotrienes (LMFA03020009 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 18953024)

Cellular substructure

Source

Exogenous

Exogenous (HMDB: HMDB0006465)

Food

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Endogenous

Endogenous (HMDB: HMDB0006465)

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	0.003 g/L	ALOGPS
logP	0.69	ALOGPS
logP	1.14	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	1.77	ChemAxon
pKa (Strongest Basic)	9.31	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	187.25 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	155.71 m³·mol⁻¹	ChemAxon
Polarizability	62.92 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	243.552	31661259
DarkChem	[M-H]-	238.031	31661259
DeepCCS	[M+H]+	236.149	30932474
DeepCCS	[M-H]-	234.324	30932474
DeepCCS	[M-2H]-	267.569	30932474
DeepCCS	[M+Na]+	241.756	30932474
AllCCS	[M+H]+	242.9	32859911
AllCCS	[M+H-H2O]+	241.6	32859911
AllCCS	[M+NH4]+	244.0	32859911
AllCCS	[M+Na]+	244.3	32859911
AllCCS	[M-H]-	233.4	32859911
AllCCS	[M+Na-2H]-	237.5	32859911
AllCCS	[M+HCOO]-	242.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.05 minutes	32390414
Predicted by Siyang on May 30, 2022	17.1157 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.34 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	125.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2863.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	193.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	177.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	184.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	219.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	646.1 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	513.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	561.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1446.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	634.6 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	1572.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	457.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	430.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	324.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	144.7 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	8.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Leukotriene F4	CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O)[C@@H](O)CCCC(O)=O	6949.4	Standard polar	33892256
Leukotriene F4	CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O)[C@@H](O)CCCC(O)=O	3891.9	Standard non polar	33892256
Leukotriene F4	CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O)[C@@H](O)CCCC(O)=O	4729.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Leukotriene F4,1TMS,isomer #1	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O)[C@@H](O)CCCC(=O)O	4731.0	Semi standard non polar	33892256
Leukotriene F4,1TMS,isomer #2	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O	4759.3	Semi standard non polar	33892256
Leukotriene F4,1TMS,isomer #3	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C	4816.0	Semi standard non polar	33892256
Leukotriene F4,1TMS,isomer #4	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C	4789.5	Semi standard non polar	33892256
Leukotriene F4,1TMS,isomer #5	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)O)[C@@H](O)CCCC(=O)O	4904.7	Semi standard non polar	33892256
Leukotriene F4,1TMS,isomer #6	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C)[C@@H](O)CCCC(=O)O	4763.1	Semi standard non polar	33892256
Leukotriene F4,2TMS,isomer #1	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O	4643.2	Semi standard non polar	33892256
Leukotriene F4,2TMS,isomer #10	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4759.4	Semi standard non polar	33892256
Leukotriene F4,2TMS,isomer #11	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C	4877.4	Semi standard non polar	33892256
Leukotriene F4,2TMS,isomer #12	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	4743.9	Semi standard non polar	33892256
Leukotriene F4,2TMS,isomer #13	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C	4844.5	Semi standard non polar	33892256
Leukotriene F4,2TMS,isomer #14	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	4703.5	Semi standard non polar	33892256
Leukotriene F4,2TMS,isomer #15	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)O)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[C@@H](O)CCCC(=O)O	4806.9	Semi standard non polar	33892256
Leukotriene F4,2TMS,isomer #16	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[C@@H](O)CCCC(=O)O	4962.3	Semi standard non polar	33892256
Leukotriene F4,2TMS,isomer #2	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C	4708.9	Semi standard non polar	33892256
Leukotriene F4,2TMS,isomer #3	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C	4676.0	Semi standard non polar	33892256
Leukotriene F4,2TMS,isomer #4	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O)[C@@H](O)CCCC(=O)O	4801.7	Semi standard non polar	33892256
Leukotriene F4,2TMS,isomer #5	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)O)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O	4645.8	Semi standard non polar	33892256
Leukotriene F4,2TMS,isomer #6	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	4736.2	Semi standard non polar	33892256
Leukotriene F4,2TMS,isomer #7	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	4698.1	Semi standard non polar	33892256
Leukotriene F4,2TMS,isomer #8	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O	4824.0	Semi standard non polar	33892256
Leukotriene F4,2TMS,isomer #9	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C)[C@@H](O)CCCC(=O)O	4684.2	Semi standard non polar	33892256
Leukotriene F4,3TMS,isomer #1	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	4630.9	Semi standard non polar	33892256
Leukotriene F4,3TMS,isomer #10	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=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](O)CCCC(=O)O	4701.7	Semi standard non polar	33892256
Leukotriene F4,3TMS,isomer #11	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](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)O)[C@@H](O)CCCC(=O)O	4859.6	Semi standard non polar	33892256
Leukotriene F4,3TMS,isomer #12	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4685.2	Semi standard non polar	33892256
Leukotriene F4,3TMS,isomer #13	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	4803.1	Semi standard non polar	33892256
Leukotriene F4,3TMS,isomer #14	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	4685.7	Semi standard non polar	33892256
Leukotriene F4,3TMS,isomer #15	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	4767.9	Semi standard non polar	33892256
Leukotriene F4,3TMS,isomer #16	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	4626.5	Semi standard non polar	33892256
Leukotriene F4,3TMS,isomer #17	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=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](O)CCCC(=O)O	4728.7	Semi standard non polar	33892256
Leukotriene F4,3TMS,isomer #18	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O	4854.5	Semi standard non polar	33892256
Leukotriene F4,3TMS,isomer #19	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)O)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4824.6	Semi standard non polar	33892256
Leukotriene F4,3TMS,isomer #2	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	4609.5	Semi standard non polar	33892256
Leukotriene F4,3TMS,isomer #20	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4702.9	Semi standard non polar	33892256
Leukotriene F4,3TMS,isomer #21	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)O)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	4788.6	Semi standard non polar	33892256
Leukotriene F4,3TMS,isomer #22	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C	4915.3	Semi standard non polar	33892256
Leukotriene F4,3TMS,isomer #23	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)O)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	4742.8	Semi standard non polar	33892256
Leukotriene F4,3TMS,isomer #24	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C	4866.1	Semi standard non polar	33892256
Leukotriene F4,3TMS,isomer #25	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=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](O)CCCC(=O)O	4855.9	Semi standard non polar	33892256
Leukotriene F4,3TMS,isomer #3	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O	4713.4	Semi standard non polar	33892256
Leukotriene F4,3TMS,isomer #4	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=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](O)CCCC(=O)O	4571.5	Semi standard non polar	33892256
Leukotriene F4,3TMS,isomer #5	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4667.1	Semi standard non polar	33892256
Leukotriene F4,3TMS,isomer #6	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C	4784.2	Semi standard non polar	33892256
Leukotriene F4,3TMS,isomer #7	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)O)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	4640.8	Semi standard non polar	33892256
Leukotriene F4,3TMS,isomer #8	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C	4737.7	Semi standard non polar	33892256
Leukotriene F4,3TMS,isomer #9	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)O)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	4585.7	Semi standard non polar	33892256
Leukotriene F4,4TMS,isomer #1	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4590.4	Semi standard non polar	33892256
Leukotriene F4,4TMS,isomer #10	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=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](CCCC(=O)O)O[Si](C)(C)C	4696.2	Semi standard non polar	33892256
Leukotriene F4,4TMS,isomer #11	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](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)O)[C@H](CCCC(=O)O)O[Si](C)(C)C	4857.9	Semi standard non polar	33892256
Leukotriene F4,4TMS,isomer #12	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=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](O)CCCC(=O)O[Si](C)(C)C	4634.3	Semi standard non polar	33892256
Leukotriene F4,4TMS,isomer #13	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](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)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C	4810.8	Semi standard non polar	33892256
Leukotriene F4,4TMS,isomer #14	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)O)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O	4807.7	Semi standard non polar	33892256
Leukotriene F4,4TMS,isomer #15	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4740.2	Semi standard non polar	33892256
Leukotriene F4,4TMS,isomer #16	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4606.3	Semi standard non polar	33892256
Leukotriene F4,4TMS,isomer #17	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=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](CCCC(=O)O)O[Si](C)(C)C	4720.7	Semi standard non polar	33892256
Leukotriene F4,4TMS,isomer #18	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	4843.7	Semi standard non polar	33892256
Leukotriene F4,4TMS,isomer #19	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=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](O)CCCC(=O)O[Si](C)(C)C	4661.1	Semi standard non polar	33892256
Leukotriene F4,4TMS,isomer #2	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	4689.3	Semi standard non polar	33892256
Leukotriene F4,4TMS,isomer #20	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	4795.8	Semi standard non polar	33892256
Leukotriene F4,4TMS,isomer #21	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O	4791.8	Semi standard non polar	33892256
Leukotriene F4,4TMS,isomer #22	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)O)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4734.7	Semi standard non polar	33892256
Leukotriene F4,4TMS,isomer #23	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4859.9	Semi standard non polar	33892256
Leukotriene F4,4TMS,isomer #24	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=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](CCCC(=O)O)O[Si](C)(C)C	4854.8	Semi standard non polar	33892256
Leukotriene F4,4TMS,isomer #25	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=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](O)CCCC(=O)O[Si](C)(C)C	4801.4	Semi standard non polar	33892256
Leukotriene F4,4TMS,isomer #3	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=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](CCCC(=O)O)O[Si](C)(C)C	4563.0	Semi standard non polar	33892256
Leukotriene F4,4TMS,isomer #4	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	4645.4	Semi standard non polar	33892256
Leukotriene F4,4TMS,isomer #5	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=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](O)CCCC(=O)O[Si](C)(C)C	4510.8	Semi standard non polar	33892256
Leukotriene F4,4TMS,isomer #6	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O	4618.8	Semi standard non polar	33892256
Leukotriene F4,4TMS,isomer #7	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](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)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O	4791.2	Semi standard non polar	33892256
Leukotriene F4,4TMS,isomer #8	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4722.8	Semi standard non polar	33892256
Leukotriene F4,4TMS,isomer #9	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)O)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4573.3	Semi standard non polar	33892256
Leukotriene F4,1TBDMS,isomer #1	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[C@@H](O)CCCC(=O)O	4987.4	Semi standard non polar	33892256
Leukotriene F4,1TBDMS,isomer #2	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O	5010.9	Semi standard non polar	33892256
Leukotriene F4,1TBDMS,isomer #3	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	5060.6	Semi standard non polar	33892256
Leukotriene F4,1TBDMS,isomer #4	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	5051.2	Semi standard non polar	33892256
Leukotriene F4,1TBDMS,isomer #5	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O)[C@@H](O)CCCC(=O)O	5108.3	Semi standard non polar	33892256
Leukotriene F4,1TBDMS,isomer #6	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O	5015.7	Semi standard non polar	33892256
Leukotriene F4,2TBDMS,isomer #1	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O	5132.3	Semi standard non polar	33892256
Leukotriene F4,2TBDMS,isomer #10	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O)[C@H](CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	5263.2	Semi standard non polar	33892256
Leukotriene F4,2TBDMS,isomer #11	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	5315.9	Semi standard non polar	33892256
Leukotriene F4,2TBDMS,isomer #12	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	5221.1	Semi standard non polar	33892256
Leukotriene F4,2TBDMS,isomer #13	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	5296.6	Semi standard non polar	33892256
Leukotriene F4,2TBDMS,isomer #14	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	5194.0	Semi standard non polar	33892256
Leukotriene F4,2TBDMS,isomer #15	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=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](O)CCCC(=O)O	5239.0	Semi standard non polar	33892256
Leukotriene F4,2TBDMS,isomer #16	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](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)O)[C@@H](O)CCCC(=O)O	5398.8	Semi standard non polar	33892256
Leukotriene F4,2TBDMS,isomer #2	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	5198.1	Semi standard non polar	33892256
Leukotriene F4,2TBDMS,isomer #3	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	5176.0	Semi standard non polar	33892256
Leukotriene F4,2TBDMS,isomer #4	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](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)O)[C@@H](O)CCCC(=O)O	5247.6	Semi standard non polar	33892256
Leukotriene F4,2TBDMS,isomer #5	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=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](O)CCCC(=O)O	5136.1	Semi standard non polar	33892256
Leukotriene F4,2TBDMS,isomer #6	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	5223.6	Semi standard non polar	33892256
Leukotriene F4,2TBDMS,isomer #7	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	5195.9	Semi standard non polar	33892256
Leukotriene F4,2TBDMS,isomer #8	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O	5268.4	Semi standard non polar	33892256
Leukotriene F4,2TBDMS,isomer #9	CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=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](O)CCCC(=O)O	5160.0	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 F4 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0g4l-6413390000-dee39a27081fc5a88fc9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene F4 GC-MS (1 TMS) - 70eV, Positive	splash10-00xv-9314083000-d5186b17ce38316aef6a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene F4 GC-MS ("Leukotriene F4,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene F4 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene F4 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene F4 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene F4 GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene F4 GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene F4 GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene F4 GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene F4 GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene F4 GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene F4 GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene F4 GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene F4 GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene F4 GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene F4 GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene F4 GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene F4 GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene F4 GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene F4 GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene F4 GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene F4 GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene F4 GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leukotriene F4 GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	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 F4 10V, Positive-QTOF	splash10-0zn9-0000190000-de2d2f5e2583512ed1e3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene F4 20V, Positive-QTOF	splash10-0079-2805890000-f9aea2d590c4c6a8bb95	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene F4 40V, Positive-QTOF	splash10-0pi9-8749220000-9d280ac5a92d5f4e475e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene F4 10V, Negative-QTOF	splash10-00l2-0023090000-23b4133bee512f6ae0d4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene F4 20V, Negative-QTOF	splash10-0f8a-0169230000-b386e734e0822f0f7483	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene F4 40V, Negative-QTOF	splash10-000i-6942000000-7df258f20e5665566211	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene F4 10V, Negative-QTOF	splash10-014i-0100090000-aabfb28ab58bc9871e3a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene F4 20V, Negative-QTOF	splash10-0frt-2957150000-6c0eadffc826c6e16ea3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene F4 40V, Negative-QTOF	splash10-003f-9400000000-761921bb2745202a2fe9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene F4 10V, Positive-QTOF	splash10-0uxr-0329030000-f55fa0bd92c071ec6eb7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene F4 20V, Positive-QTOF	splash10-0gbl-2914000000-00e11cbf64a58818b84a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leukotriene F4 40V, Positive-QTOF	splash10-05o0-2900000000-200b6f45dc516fbf832b	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.000305 +/- 0.000069 uM	Adult (>18 years old)	Both	Normal	18953024 21359215	details

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

FDB023925

KNApSAcK ID

Not Available

Chemspider ID

4444440

KEGG Compound ID

C06462

BioCyc ID

Not Available

BiGG ID

2705818

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5280938

PDB ID

Not Available

ChEBI ID

27491

Food Biomarker Ontology

Not Available

VMH ID

LEUKTRF4

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Gamma-glutamyltranspeptidase 1

General function:: Involved in gamma-glutamyltransferase activity
Specific function:: Initiates extracellular glutathione (GSH) breakdown, provides cells with a local cysteine supply and contributes to maintain intracellular GSH level. It is part of the cell antioxidant defense mechanism. Catalyzes the transfer of the glutamyl moiety of glutathione to amino acids and dipeptide acceptors. Alternatively, glutathione can be hydrolyzed to give Cys-Gly and gamma glutamate. Isoform 3 seems to be inactive.
Gene Name:: GGT1
Uniprot ID:: P19440
Molecular weight:: 61409.67

References

Hammarstrom S, Orning L, Bernstrom K: Metabolism of leukotrienes. Mol Cell Biochem. 1985 Nov;69(1):7-16. [PubMed:3001504 ]

Enzyme Details

2. Gamma-glutamyltransferase 7

General function:: Involved in gamma-glutamyltransferase activity
Specific function:: Cleaves glutathione conjugates (By similarity).
Gene Name:: GGT7
Uniprot ID:: Q9UJ14
Molecular weight:: 70466.015

References

Hammarstrom S, Orning L, Bernstrom K: Metabolism of leukotrienes. Mol Cell Biochem. 1985 Nov;69(1):7-16. [PubMed:3001504 ]

Enzyme Details

3. Gamma-glutamyltransferase 6

General function:: Involved in gamma-glutamyltransferase activity
Specific function:: Cleaves glutathione conjugates (By similarity).
Gene Name:: GGT6
Uniprot ID:: Q6P531
Molecular weight:: 50508.83

References

Hammarstrom S, Orning L, Bernstrom K: Metabolism of leukotrienes. Mol Cell Biochem. 1985 Nov;69(1):7-16. [PubMed:3001504 ]

Showing metabocard for Leukotriene F4 (HMDB0006465)

MOL for HMDB0006465 (Leukotriene F4)

3D MOL for HMDB0006465 (Leukotriene F4)

3D SDF for HMDB0006465 (Leukotriene F4)

3D-SDF for HMDB0006465 (Leukotriene F4)

PDB for HMDB0006465 (Leukotriene F4)

3D PDB for HMDB0006465 (Leukotriene F4)

SMILES for HMDB0006465 (Leukotriene F4)

INCHI for HMDB0006465 (Leukotriene F4)

Structure for HMDB0006465 (Leukotriene F4)

3D Structure for HMDB0006465 (Leukotriene F4)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References

References