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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 02:10:49 UTC

Update Date

2022-03-07 03:17:55 UTC

HMDB ID

HMDB0062488

Secondary Accession Numbers

HMDB62488

Metabolite Identification

Common Name

leukotriene-f4

Description

(5S,6R,7E,9E,11Z,14Z)-6-{[(2S)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-carboxyethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid 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 (5S,6R,7E,9E,11Z,14Z)-6-{[(2S)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-carboxyethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid is a very strong basic compound (based on its pKa).

Structure

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


  Mrv1652303231703102D          

 51 50  0  0  1  0            999 V2000
    8.0332    7.8863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931    7.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7632    6.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5733    6.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8433    5.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6535    5.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9235    4.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6830    7.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    8.1982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1429    6.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328    6.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0627    7.7304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7927    6.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825    6.4832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0627    5.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8729    5.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5226    4.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    5.0800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7927    4.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6028    3.9886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2526    3.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425    3.6768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5226    2.7413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7125    2.8972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825    2.1177    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2526    1.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5226    0.5586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825   -0.0651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425   -0.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323   -0.5328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -1.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724   -2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425   -2.8715    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9825   -2.2478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2526   -3.0274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024   -3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724   -4.2747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922   -3.3392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623    0.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328    2.5854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0627    3.3649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8729    3.2090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6028    1.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6830    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0332    1.3381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7632   -0.0651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  1  0  0  0
 29 30  2  0  0  0  0
 30 31  1  4  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  6  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 27 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 23 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  1  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
M  END

HMDB0062488
     RDKit          3D
leukotriene-f4
 83 82  0  0  0  0  0  0  0  0999 V2000
    4.8394    3.3418   -4.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8917    2.7612   -3.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5227    2.7547   -2.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3227    2.3467   -1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7238    0.9990   -0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    0.6263   -0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010    0.2923    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2356    0.2457    1.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4004   -1.1525    2.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3917   -1.8775    2.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0013   -1.4828    2.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090   -2.2646    2.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6205   -1.8652    2.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3850   -2.6198    3.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8039   -2.1629    3.1410 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0385   -1.3023    1.5400 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6792   -0.5581    1.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7626    0.1459    0.1117 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7048    1.1136    0.0794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5312    1.8748   -0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4013    1.7265   -2.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4392    2.8326   -0.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402    4.1936   -0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8664    4.8720   -1.3099 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0375    6.2142   -0.6825 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2135    4.2291   -1.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0177    4.2208   -2.1270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5773    3.6550    0.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5685   -0.8394   -0.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3975   -1.7785   -1.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4702   -0.7219   -1.8067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7680   -3.3157    3.2287 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0782   -2.7163    3.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8029   -4.2124    2.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5270   -4.8830    1.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664   -5.8160    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656   -5.1568   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1900   -3.9245   -0.8504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3122   -5.9473   -1.9104 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    4.2971   -4.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2681    2.6218   -5.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8782    3.4090   -4.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6124    3.2887   -2.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811    1.6874   -3.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1337    3.8150   -2.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126    2.1871   -3.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    3.1504   -0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228    2.5131   -0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2379    0.7534    0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171    0.2008   -1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7716    0.5694   -1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8567    0.0264    0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9876    0.8745    2.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2462    0.6503    1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3992   -1.5881    2.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5864   -2.9062    2.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7227   -0.5006    2.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545   -3.2591    3.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665   -0.8585    2.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1598   -3.6035    3.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0574   -1.4490    3.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8420    0.1725    2.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5136   -1.3058    1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3403    1.3425   -1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5997    2.4197   -0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2096    4.1913    0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114    4.8345   -0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6372    4.9648   -2.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8372    6.1435    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4168    6.8664   -1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5289    3.6222    0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5588   -1.0973   -2.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985   -3.8633    4.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6883   -3.5155    3.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1969   -3.6521    1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5925   -5.0099    2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1113   -5.4921    2.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431   -4.1041    1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6781   -6.3322    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4566   -6.5521    0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0917   -6.9304   -1.9341 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  2  3
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
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 26 28  1  0
 18 29  1  0
 29 30  2  0
 29 31  1  0
 15 32  1  0
 32 33  1  0
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 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
  1 40  1  0
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  6 51  1  0
  7 52  1  0
  8 53  1  0
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  9 55  1  0
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 12 58  1  0
 13 59  1  0
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 15 61  1  1
 17 62  1  0
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 18 64  1  6
 21 65  1  0
 22 66  1  0
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 23 69  1  0
 24 70  1  6
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 25 72  1  0
 28 73  1  0
 31 74  1  0
 32 75  1  1
 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


  Mrv1652303231703102D          

 51 50  0  0  1  0            999 V2000
    8.0332    7.8863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931    7.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7632    6.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5733    6.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8433    5.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6535    5.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9235    4.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6830    7.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    8.1982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1429    6.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328    6.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0627    7.7304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7927    6.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825    6.4832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0627    5.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8729    5.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5226    4.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    5.0800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7927    4.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6028    3.9886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2526    3.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425    3.6768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5226    2.7413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7125    2.8972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825    2.1177    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2526    1.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5226    0.5586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825   -0.0651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425   -0.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323   -0.5328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -1.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724   -2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425   -2.8715    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9825   -2.2478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2526   -3.0274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024   -3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724   -4.2747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922   -3.3392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623    0.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328    2.5854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0627    3.3649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8729    3.2090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6028    1.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6830    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0332    1.3381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7632   -0.0651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  1  0  0  0
 29 30  2  0  0  0  0
 30 31  1  4  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  6  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 27 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 23 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  1  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062488

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])[C@@]([H])(SC[C@@]([H])(N=C(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-AXEBJCQESA-N

> <FORMULA>
C28H44N2O8S

> <MOLECULAR_WEIGHT>
568.73

> <EXACT_MASS>
568.281837559

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
62.87692190935946

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2S)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-carboxyethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
1.9604186723071266

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8542339497215434

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7898956816744018

> <JCHEM_PKA_STRONGEST_BASIC>
9.536148378032886

> <JCHEM_POLAR_SURFACE_AREA>
190.73999999999998

> <JCHEM_REFRACTIVITY>
156.22920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2S)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-carboxyethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062488
     RDKit          3D
leukotriene-f4
 83 82  0  0  0  0  0  0  0  0999 V2000
    4.8394    3.3418   -4.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8917    2.7612   -3.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5227    2.7547   -2.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3227    2.3467   -1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7238    0.9990   -0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    0.6263   -0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010    0.2923    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2356    0.2457    1.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4004   -1.1525    2.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3917   -1.8775    2.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0013   -1.4828    2.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090   -2.2646    2.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6205   -1.8652    2.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3850   -2.6198    3.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8039   -2.1629    3.1410 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0385   -1.3023    1.5400 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6792   -0.5581    1.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7626    0.1459    0.1117 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7048    1.1136    0.0794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5312    1.8748   -0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4013    1.7265   -2.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4392    2.8326   -0.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402    4.1936   -0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8664    4.8720   -1.3099 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0375    6.2142   -0.6825 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2135    4.2291   -1.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0177    4.2208   -2.1270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5773    3.6550    0.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5685   -0.8394   -0.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3975   -1.7785   -1.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4702   -0.7219   -1.8067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7680   -3.3157    3.2287 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0782   -2.7163    3.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8029   -4.2124    2.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5270   -4.8830    1.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664   -5.8160    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656   -5.1568   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1900   -3.9245   -0.8504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3122   -5.9473   -1.9104 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    4.2971   -4.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2681    2.6218   -5.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8782    3.4090   -4.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6124    3.2887   -2.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811    1.6874   -3.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1337    3.8150   -2.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126    2.1871   -3.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    3.1504   -0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228    2.5131   -0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2379    0.7534    0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171    0.2008   -1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7716    0.5694   -1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8567    0.0264    0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9876    0.8745    2.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2462    0.6503    1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3992   -1.5881    2.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5864   -2.9062    2.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7227   -0.5006    2.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545   -3.2591    3.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665   -0.8585    2.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1598   -3.6035    3.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0574   -1.4490    3.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8420    0.1725    2.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5136   -1.3058    1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7241    0.6664   -0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3403    1.3425   -1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0495    2.9031   -1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5997    2.4197   -0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2096    4.1913    0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114    4.8345   -0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6372    4.9648   -2.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8372    6.1435    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4168    6.8664   -1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5289    3.6222    0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5588   -1.0973   -2.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985   -3.8633    4.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6883   -3.5155    3.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1969   -3.6521    1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5925   -5.0099    2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1113   -5.4921    2.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431   -4.1041    1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6781   -6.3322    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4566   -6.5521    0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0917   -6.9304   -1.9341 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  2  3
 20 21  1  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  1
 17 62  1  0
 17 63  1  0
 18 64  1  6
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  6
 25 71  1  0
 25 72  1  0
 28 73  1  0
 31 74  1  0
 32 75  1  1
 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-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
HETATM    1  H   UNK     0      14.995  14.721   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      13.987  13.557   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.491  12.102   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.003  11.811   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.508  10.356   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.020  10.065   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.524   8.609   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.475  13.848   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0      11.971  15.303   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0      11.467  12.684   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.954  12.975   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       9.450  14.430   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0       8.946  11.811   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0       7.434  12.102   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0       9.450  10.356   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0      10.963  10.065   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       8.442   9.192   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0       6.930   9.483   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0       8.946   7.736   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0      10.459   7.445   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0       7.938   6.572   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0       6.426   6.863   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0       8.442   5.117   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0       6.930   5.408   0.000  0.00  0.00           H+0
HETATM   25  S   UNK     0       7.434   3.953   0.000  0.00  0.00           S+0
HETATM   26  C   UNK     0       7.938   2.498   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.930   1.334   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0       8.442   1.043   0.000  0.00  0.00           H+0
HETATM   29  N   UNK     0       7.434  -0.121   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       6.426  -1.286   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.914  -0.995   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.930  -2.741   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.922  -3.905   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.426  -5.360   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0       7.434  -4.196   0.000  0.00  0.00           H+0
HETATM   36  N   UNK     0       7.938  -5.651   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       5.418  -6.524   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.922  -7.979   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       3.906  -6.233   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.418   1.625   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.914   3.080   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       4.410   0.461   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.954   4.826   0.000  0.00  0.00           C+0
HETATM   44  H   UNK     0       9.450   6.281   0.000  0.00  0.00           H+0
HETATM   45  O   UNK     0      10.963   5.990   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      10.459   3.371   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.971   3.080   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.475   1.625   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.987   1.334   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      14.995   2.498   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      14.491  -0.121   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    2    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25   43                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   40                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   27   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   23   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  100    0
END

COMPND    HMDB0062488
HETATM    1  C1  UNL     1       4.839   3.342  -4.624  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.892   2.761  -3.181  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.523   2.755  -2.606  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.323   2.347  -1.211  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.724   0.999  -0.774  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.141   0.626  -0.779  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.801   0.292   0.328  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.236   0.246   1.686  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.400  -1.153   2.169  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.392  -1.878   2.510  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.001  -1.483   2.484  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.009  -2.265   2.849  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.621  -1.865   2.821  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.385  -2.620   3.189  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.804  -2.163   3.141  1.00  0.00           C  
HETATM   16  S1  UNL     1      -2.039  -1.302   1.540  1.00  0.00           S  
HETATM   17  C16 UNL     1      -3.679  -0.558   1.476  1.00  0.00           C  
HETATM   18  C17 UNL     1      -3.763   0.146   0.112  1.00  0.00           C  
HETATM   19  N1  UNL     1      -2.705   1.114   0.079  1.00  0.00           N  
HETATM   20  C18 UNL     1      -2.531   1.875  -0.955  1.00  0.00           C  
HETATM   21  O1  UNL     1      -3.401   1.727  -2.032  1.00  0.00           O  
HETATM   22  C19 UNL     1      -1.439   2.833  -0.923  1.00  0.00           C  
HETATM   23  C20 UNL     1      -1.840   4.194  -0.483  1.00  0.00           C  
HETATM   24  C21 UNL     1      -2.866   4.872  -1.310  1.00  0.00           C  
HETATM   25  N2  UNL     1      -3.038   6.214  -0.682  1.00  0.00           N  
HETATM   26  C22 UNL     1      -4.213   4.229  -1.150  1.00  0.00           C  
HETATM   27  O2  UNL     1      -5.018   4.221  -2.127  1.00  0.00           O  
HETATM   28  O3  UNL     1      -4.577   3.655   0.039  1.00  0.00           O  
HETATM   29  C23 UNL     1      -3.569  -0.839  -0.981  1.00  0.00           C  
HETATM   30  O4  UNL     1      -4.397  -1.778  -1.157  1.00  0.00           O  
HETATM   31  O5  UNL     1      -2.470  -0.722  -1.807  1.00  0.00           O  
HETATM   32  C24 UNL     1      -2.768  -3.316   3.229  1.00  0.00           C  
HETATM   33  O6  UNL     1      -4.078  -2.716   3.243  1.00  0.00           O  
HETATM   34  C25 UNL     1      -2.803  -4.212   2.016  1.00  0.00           C  
HETATM   35  C26 UNL     1      -1.527  -4.883   1.648  1.00  0.00           C  
HETATM   36  C27 UNL     1      -1.666  -5.816   0.462  1.00  0.00           C  
HETATM   37  C28 UNL     1      -2.066  -5.157  -0.779  1.00  0.00           C  
HETATM   38  O7  UNL     1      -2.190  -3.924  -0.850  1.00  0.00           O  
HETATM   39  O8  UNL     1      -2.312  -5.947  -1.910  1.00  0.00           O  
HETATM   40  H1  UNL     1       4.315   4.297  -4.543  1.00  0.00           H  
HETATM   41  H2  UNL     1       4.268   2.622  -5.254  1.00  0.00           H  
HETATM   42  H3  UNL     1       5.878   3.409  -4.960  1.00  0.00           H  
HETATM   43  H4  UNL     1       5.612   3.289  -2.562  1.00  0.00           H  
HETATM   44  H5  UNL     1       5.181   1.687  -3.376  1.00  0.00           H  
HETATM   45  H6  UNL     1       3.134   3.815  -2.698  1.00  0.00           H  
HETATM   46  H7  UNL     1       2.813   2.187  -3.287  1.00  0.00           H  
HETATM   47  H8  UNL     1       3.816   3.150  -0.559  1.00  0.00           H  
HETATM   48  H9  UNL     1       2.223   2.513  -0.970  1.00  0.00           H  
HETATM   49  H10 UNL     1       3.238   0.753   0.216  1.00  0.00           H  
HETATM   50  H11 UNL     1       3.217   0.201  -1.450  1.00  0.00           H  
HETATM   51  H12 UNL     1       5.772   0.569  -1.683  1.00  0.00           H  
HETATM   52  H13 UNL     1       6.857   0.026   0.239  1.00  0.00           H  
HETATM   53  H14 UNL     1       5.988   0.875   2.305  1.00  0.00           H  
HETATM   54  H15 UNL     1       4.246   0.650   1.833  1.00  0.00           H  
HETATM   55  H16 UNL     1       6.399  -1.588   2.240  1.00  0.00           H  
HETATM   56  H17 UNL     1       4.586  -2.906   2.860  1.00  0.00           H  
HETATM   57  H18 UNL     1       2.723  -0.501   2.155  1.00  0.00           H  
HETATM   58  H19 UNL     1       2.254  -3.259   3.188  1.00  0.00           H  
HETATM   59  H20 UNL     1       0.366  -0.858   2.468  1.00  0.00           H  
HETATM   60  H21 UNL     1      -0.160  -3.603   3.558  1.00  0.00           H  
HETATM   61  H22 UNL     1      -2.057  -1.449   3.928  1.00  0.00           H  
HETATM   62  H23 UNL     1      -3.842   0.172   2.292  1.00  0.00           H  
HETATM   63  H24 UNL     1      -4.514  -1.306   1.548  1.00  0.00           H  
HETATM   64  H25 UNL     1      -4.724   0.666  -0.004  1.00  0.00           H  
HETATM   65  H26 UNL     1      -4.340   1.342  -1.925  1.00  0.00           H  
HETATM   66  H27 UNL     1      -1.050   2.903  -1.981  1.00  0.00           H  
HETATM   67  H28 UNL     1      -0.600   2.420  -0.274  1.00  0.00           H  
HETATM   68  H29 UNL     1      -2.210   4.191   0.582  1.00  0.00           H  
HETATM   69  H30 UNL     1      -0.911   4.835  -0.412  1.00  0.00           H  
HETATM   70  H31 UNL     1      -2.637   4.965  -2.375  1.00  0.00           H  
HETATM   71  H32 UNL     1      -2.837   6.143   0.326  1.00  0.00           H  
HETATM   72  H33 UNL     1      -2.417   6.866  -1.198  1.00  0.00           H  
HETATM   73  H34 UNL     1      -5.529   3.622   0.354  1.00  0.00           H  
HETATM   74  H35 UNL     1      -2.559  -1.097  -2.753  1.00  0.00           H  
HETATM   75  H36 UNL     1      -2.699  -3.863   4.174  1.00  0.00           H  
HETATM   76  H37 UNL     1      -4.688  -3.516   3.266  1.00  0.00           H  
HETATM   77  H38 UNL     1      -3.197  -3.652   1.136  1.00  0.00           H  
HETATM   78  H39 UNL     1      -3.593  -5.010   2.180  1.00  0.00           H  
HETATM   79  H40 UNL     1      -1.111  -5.492   2.471  1.00  0.00           H  
HETATM   80  H41 UNL     1      -0.743  -4.104   1.364  1.00  0.00           H  
HETATM   81  H42 UNL     1      -0.678  -6.332   0.360  1.00  0.00           H  
HETATM   82  H43 UNL     1      -2.457  -6.552   0.738  1.00  0.00           H  
HETATM   83  H44 UNL     1      -2.092  -6.930  -1.934  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   20
CONECT   20   21   22
CONECT   21   65
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

HMDB0062488
     RDKit          3D
leukotriene-f4
 83 82  0  0  0  0  0  0  0  0999 V2000
    4.8394    3.3418   -4.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8917    2.7612   -3.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5227    2.7547   -2.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3227    2.3467   -1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7238    0.9990   -0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    0.6263   -0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010    0.2923    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2356    0.2457    1.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4004   -1.1525    2.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3917   -1.8775    2.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0013   -1.4828    2.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090   -2.2646    2.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6205   -1.8652    2.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3850   -2.6198    3.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8039   -2.1629    3.1410 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0385   -1.3023    1.5400 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6792   -0.5581    1.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7626    0.1459    0.1117 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7048    1.1136    0.0794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5312    1.8748   -0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4013    1.7265   -2.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4392    2.8326   -0.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402    4.1936   -0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8664    4.8720   -1.3099 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0375    6.2142   -0.6825 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2135    4.2291   -1.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0177    4.2208   -2.1270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5773    3.6550    0.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5685   -0.8394   -0.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3975   -1.7785   -1.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4702   -0.7219   -1.8067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7680   -3.3157    3.2287 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0782   -2.7163    3.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8029   -4.2124    2.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5270   -4.8830    1.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664   -5.8160    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656   -5.1568   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1900   -3.9245   -0.8504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3122   -5.9473   -1.9104 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    4.2971   -4.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2681    2.6218   -5.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8782    3.4090   -4.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6124    3.2887   -2.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811    1.6874   -3.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1337    3.8150   -2.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126    2.1871   -3.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    3.1504   -0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228    2.5131   -0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2379    0.7534    0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171    0.2008   -1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7716    0.5694   -1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8567    0.0264    0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9876    0.8745    2.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2462    0.6503    1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3992   -1.5881    2.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5864   -2.9062    2.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7227   -0.5006    2.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545   -3.2591    3.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665   -0.8585    2.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1598   -3.6035    3.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0574   -1.4490    3.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8420    0.1725    2.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5136   -1.3058    1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7241    0.6664   -0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3403    1.3425   -1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0495    2.9031   -1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5997    2.4197   -0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2096    4.1913    0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114    4.8345   -0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6372    4.9648   -2.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8372    6.1435    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4168    6.8664   -1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5289    3.6222    0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5588   -1.0973   -2.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985   -3.8633    4.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6883   -3.5155    3.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1969   -3.6521    1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5925   -5.0099    2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1113   -5.4921    2.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431   -4.1041    1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6781   -6.3322    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4566   -6.5521    0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0917   -6.9304   -1.9341 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  2  3
 20 21  1  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  1
 17 62  1  0
 17 63  1  0
 18 64  1  6
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  6
 25 71  1  0
 25 72  1  0
 28 73  1  0
 31 74  1  0
 32 75  1  1
 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
(5S,6R,7E,9E,11Z,14Z)-6-{[(2S)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-carboxyethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoate	Generator
(5S,6R,7E,9E,11Z,14Z)-6-{[(2S)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-carboxyethyl]sulphanyl}-5-hydroxyicosa-7,9,11,14-tetraenoate	Generator
(5S,6R,7E,9E,11Z,14Z)-6-{[(2S)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-carboxyethyl]sulphanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid	Generator
5(S)-Hydroxy-6(R)-S-gamma-glutamylcysteine-7,9-trans-11,14-cis-eicosatetraenoic acid	HMDB
Leukotriene F-4	HMDB
LTF4	HMDB

Chemical Formula

C₂₈H₄₄N₂O₈S

Average Molecular Weight

568.73

Monoisotopic Molecular Weight

568.281837559

IUPAC Name

(5S,6R,7E,9E,11Z,14Z)-6-{[(2S)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-carboxyethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

Traditional Name

(5S,6R,7E,9E,11Z,14Z)-6-{[(2S)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-carboxyethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])[C@@]([H])(SC[C@@]([H])(N=C(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-AXEBJCQESA-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-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Cysteine or derivatives
S-alkyl-l-cysteine
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
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Amino acid
Amino acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Dialkylthioether
Sulfenyl compound
Thioether
Amine
Organic oxygen compound
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Primary amine
Organosulfur compound
Primary aliphatic amine
Organooxygen compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.003 g/l	ALOGPS
LogP	0.69	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.77	ALOGPS
logP	1.96	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	1.79	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	190.74 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	156.23 m³·mol⁻¹	ChemAxon
Polarizability	62.88 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]+	243.719	31661259
DarkChem	[M-H]-	235.29	31661259
DeepCCS	[M+H]+	229.481	30932474
DeepCCS	[M-H]-	227.757	30932474
DeepCCS	[M-2H]-	262.936	30932474
DeepCCS	[M+Na]+	236.247	30932474
AllCCS	[M+H]+	242.8	32859911
AllCCS	[M+H-H2O]+	241.6	32859911
AllCCS	[M+NH4]+	243.9	32859911
AllCCS	[M+Na]+	244.2	32859911
AllCCS	[M-H]-	233.3	32859911
AllCCS	[M+Na-2H]-	237.4	32859911
AllCCS	[M+HCOO]-	242.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
leukotriene-f4	[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])[C@@]([H])(SC[C@@]([H])(N=C(O)CC[C@]([H])(N)C(O)=O)C(O)=O)[C@@]([H])(O)CCCC(O)=O	6396.3	Standard polar	33892256
leukotriene-f4	[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])[C@@]([H])(SC[C@@]([H])(N=C(O)CC[C@]([H])(N)C(O)=O)C(O)=O)[C@@]([H])(O)CCCC(O)=O	4031.5	Standard non polar	33892256
leukotriene-f4	[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])[C@@]([H])(SC[C@@]([H])(N=C(O)CC[C@]([H])(N)C(O)=O)C(O)=O)[C@@]([H])(O)CCCC(O)=O	4544.0	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](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(=O)O)[C@@H](O)CCCC(=O)O	4761.9	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](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O)[C@@H](O)CCCC(=O)O	4685.4	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](N=C(O)CC[C@H](N)C(=O)O)C(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O	4697.6	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](N=C(O)CC[C@H](N)C(=O)O)C(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C	4777.5	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](N=C(O)CC[C@H](N)C(=O)O)C(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C	4750.2	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](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)O)[C@@H](O)CCCC(=O)O	4867.6	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](N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O)[C@@H](O)CCCC(=O)O	4641.3	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](N=C(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	4671.5	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](N=C(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	4641.7	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](N=C(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	4756.0	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](N=C(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	4716.3	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](N=C(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	4823.1	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](N=C(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	4790.6	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](N=C(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	4932.0	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](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O	4674.6	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](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C	4733.1	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](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C	4694.7	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](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(=O)O)[C@@H](O)CCCC(=O)O	4817.4	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](N=C(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	4570.5	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](N=C(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	4652.4	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](N=C(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	4628.0	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](N=C(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	4744.4	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](N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O	4542.3	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](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C	4738.5	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](N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(=O)O)[C@@H](O)CCCC(=O)O	4862.9	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](N=C(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	4559.9	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](N=C(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	4511.6	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](N=C(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	4633.9	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](N=C(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	4606.5	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](N=C(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	4714.4	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](N=C(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	4674.7	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](N=C(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	4829.9	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](N=C(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	4634.5	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](N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C	4619.6	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](N=C(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	4733.1	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](N=C(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	4691.3	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](N=C(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	4808.3	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](N=C(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	4764.5	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](N=C(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	4887.7	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](N=C(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	4838.1	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](N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C	4566.2	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](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O)[C@@H](O)CCCC(=O)O	4694.8	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](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	4655.3	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](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	4599.6	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](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O	4724.9	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](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(=O)O)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4682.3	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](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C	4790.2	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](N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	4515.8	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](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	4629.4	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](N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O	4754.6	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](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(=O)O)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4711.3	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](N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C	4830.5	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](N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C	4773.0	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](N=C(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	4506.6	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](N=C(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	4620.5	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](N=C(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	4559.0	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](N=C(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	4722.5	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](N=C(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	4658.7	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](N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	4474.1	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](N=C(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	4818.4	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](N=C(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	4762.3	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](N=C(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	4671.2	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](N=C(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	4788.9	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](N=C(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	4728.4	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](N=C(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	4824.8	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](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O	4587.5	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](N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4540.9	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](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C	4667.5	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](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C	4606.3	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](N=C(CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(=O)O)[C@@H](O)CCCC(=O)O	4769.9	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](N=C(CC[C@H](N)C(=O)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	4560.0	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](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	4688.0	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](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O)[C@@H](O)CCCC(=O)O	4997.7	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](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[C@@H](O)CCCC(=O)O	4944.0	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](N=C(O)CC[C@H](N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O	4946.6	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](N=C(O)CC[C@H](N)C(=O)O)C(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	5016.8	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](N=C(O)CC[C@H](N)C(=O)O)C(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	5012.0	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](N=C(O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O)[C@@H](O)CCCC(=O)O	5063.1	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](N=C(CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O)[C@@H](O)CCCC(=O)O	5097.3	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](N=C(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	5149.5	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](N=C(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	5132.3	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](N=C(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	5189.0	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](N=C(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	5209.4	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](N=C(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	5249.2	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](N=C(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	5237.8	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](N=C(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	5358.2	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](N=C(CC[C@H](N)C(=O)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	5135.9	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](N=C(CC[C@H](N)C(=O)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	5192.5	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](N=C(CC[C@H](N)C(=O)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	5156.4	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](N=C(CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O)[C@@H](O)CCCC(=O)O	5236.7	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](N=C(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	5060.4	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](N=C(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	5140.5	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](N=C(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	5125.6	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](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(=O)O)[C@@H](O)CCCC(=O)O	5184.1	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	splash10-00r6-9223370000-a9e525c4138176b04425	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - leukotriene-f4 GC-MS (1 TMS) - 70eV, Positive	splash10-00r5-5113092000-0987fce2c9508c173659	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	splash10-0zn9-0001290000-5f6ecea639d5304a0374	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - leukotriene-f4 20V, Positive-QTOF	splash10-000i-1505960000-09896110e3e14ef1be01	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - leukotriene-f4 40V, Positive-QTOF	splash10-0zmi-4449310000-5dfd69aafe77833a946b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - leukotriene-f4 10V, Negative-QTOF	splash10-00l2-0013090000-c1e79fe626b283de39eb	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - leukotriene-f4 20V, Negative-QTOF	splash10-0f8a-0259230000-3f34a12c8602a1bcf971	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - leukotriene-f4 40V, Negative-QTOF	splash10-029i-6942000000-ccbde20711c1d0a03d9d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - leukotriene-f4 10V, Positive-QTOF	splash10-0uxr-0229130000-6a84dae425c42ede88c7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - leukotriene-f4 20V, Positive-QTOF	splash10-0lds-2913000000-b66ec4cfd6a24b51e1e1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - leukotriene-f4 40V, Positive-QTOF	splash10-0apr-2900000000-82572fcc49f3d04fd915	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - leukotriene-f4 10V, Negative-QTOF	splash10-014i-0100190000-2feead146a14872b9368	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - leukotriene-f4 20V, Negative-QTOF	splash10-001s-1924320000-493c4e597b76e8f5890c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - leukotriene-f4 40V, Negative-QTOF	splash10-000x-9501000000-d41a81d86c92e690d569	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

90476574

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-f4 (HMDB0062488)

MOL for HMDB0062488 (leukotriene-f4)

3D MOL for HMDB0062488 (leukotriene-f4)

3D SDF for HMDB0062488 (leukotriene-f4)

3D-SDF for HMDB0062488 (leukotriene-f4)

PDB for HMDB0062488 (leukotriene-f4)

3D PDB for HMDB0062488 (leukotriene-f4)

SMILES for HMDB0062488 (leukotriene-f4)

INCHI for HMDB0062488 (leukotriene-f4)

Structure for HMDB0062488 (leukotriene-f4)

3D Structure for HMDB0062488 (leukotriene-f4)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra