Jump To Section:

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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-16 03:41:43 UTC

Update Date

2022-03-07 03:17:52 UTC

HMDB ID

HMDB0062286

Secondary Accession Numbers

HMDB62286

Metabolite Identification

Common Name

11-trans-LTE4

Description

11-trans-LTE4, also known as 11t-lte4, 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. Thus, 11-trans-lte4 is considered to be an eicosanoid lipid molecule. 11-trans-LTE4 is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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


  Mrv1652303161704412D          

 41 40  0  0  1  0            999 V2000
    0.4125   -3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -4.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000   -2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000   -1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7750   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7750    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0125   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3125   -0.7145    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  6  0  0  0
 23 25  1  1  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
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 23 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  6  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
M  END

HMDB0062286
     RDKit          3D
11-trans-LTE4
 67 66  0  0  0  0  0  0  0  0999 V2000
   10.6351    1.3378    0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7584    0.0835   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4158   -0.3586   -1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5071   -0.5926    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1236   -1.0512   -0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3344   -1.2438    0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2443   -0.6009    1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462    0.3985    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2721   -0.1314   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1683    0.5339    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769   -0.0227   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2590    0.6119    0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578    0.1074   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6328    0.7736    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9952    0.3218   -0.2036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8388    1.3905   -1.3658 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1241    3.0152   -0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0932    3.0723    0.4571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6130    2.2589    1.5461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4389    2.5849    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9502    1.6211    0.6662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1684    3.1483   -0.9842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9379   -1.1129   -0.6789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3989   -1.8833    0.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3117   -1.6775   -0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1910   -1.6605    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5519   -2.2066   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6119   -3.5982   -0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7706   -4.0633   -0.7198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5586   -4.4518   -0.6542 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8276    1.9767   -0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4118    1.1649    1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5884    1.9298    0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5099    0.1335   -1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0956   -0.7532    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4965   -1.2829   -1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0060    0.4529   -1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    0.3450    0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9014   -1.3536    0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7280   -0.2883   -0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2227   -2.0371   -0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7425   -1.9939    1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7331   -0.8274    2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1882    0.7086   -0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4243    1.3392    0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1586   -1.0771   -0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185    1.4812    0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7960   -0.9857   -0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731    1.5595    0.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6103   -0.8345   -0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5682    1.7425    0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5584    0.3422    0.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5273    3.7160   -1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1775    3.4920   -0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2285    4.1308    0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4261    1.7577    1.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1307    2.8397    2.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2021    4.1170   -1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3282   -1.1648   -1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6601   -1.4765    1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1452   -2.7264   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7747   -1.1688   -1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3351   -0.5946    0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6859   -2.1924    1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0708   -1.5426   -0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1453   -2.1231    0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6521   -5.4106   -0.3567 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
 18 20  1  0
 20 21  2  0
 20 22  1  0
 15 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 15 52  1  1
 17 53  1  0
 17 54  1  0
 18 55  1  1
 19 56  1  0
 19 57  1  0
 22 58  1  0
 23 59  1  6
 24 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  0
 27 66  1  0
 30 67  1  0
M  END


  Mrv1652303161704412D          

 41 40  0  0  1  0            999 V2000
    0.4125   -3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -4.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000   -2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000   -1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7750   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7750    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0125   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3125   -0.7145    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  6  0  0  0
 23 25  1  1  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
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 23 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  6  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062286

> <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)=O)[C@@]([H])(O)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9+,12-11+,16-13+/t19-,20-,21+/m0/s1

> <INCHI_KEY>
OTZRAYGBFWZKMX-DVFCZEDWSA-N

> <FORMULA>
C23H37NO5S

> <MOLECULAR_WEIGHT>
439.61

> <EXACT_MASS>
439.239244469

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
51.34482444688349

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
2.021079352844827

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.4560341891834945

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3851298535648553

> <JCHEM_PKA_STRONGEST_BASIC>
9.130042934243436

> <JCHEM_POLAR_SURFACE_AREA>
120.85

> <JCHEM_REFRACTIVITY>
127.61969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-trans-LTE4

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062286
     RDKit          3D
11-trans-LTE4
 67 66  0  0  0  0  0  0  0  0999 V2000
   10.6351    1.3378    0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7584    0.0835   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4158   -0.3586   -1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5071   -0.5926    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1236   -1.0512   -0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3344   -1.2438    0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2443   -0.6009    1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462    0.3985    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2721   -0.1314   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1683    0.5339    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769   -0.0227   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2590    0.6119    0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578    0.1074   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6328    0.7736    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9952    0.3218   -0.2036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8388    1.3905   -1.3658 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1241    3.0152   -0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0932    3.0723    0.4571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6130    2.2589    1.5461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4389    2.5849    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9502    1.6211    0.6662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1684    3.1483   -0.9842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9379   -1.1129   -0.6789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3989   -1.8833    0.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3117   -1.6775   -0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1910   -1.6605    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5519   -2.2066   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6119   -3.5982   -0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7706   -4.0633   -0.7198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5586   -4.4518   -0.6542 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8276    1.9767   -0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4118    1.1649    1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5884    1.9298    0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5099    0.1335   -1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0956   -0.7532    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4965   -1.2829   -1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0060    0.4529   -1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    0.3450    0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9014   -1.3536    0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7280   -0.2883   -0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2227   -2.0371   -0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7425   -1.9939    1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7331   -0.8274    2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1882    0.7086   -0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4243    1.3392    0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1586   -1.0771   -0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185    1.4812    0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7960   -0.9857   -0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731    1.5595    0.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6103   -0.8345   -0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5682    1.7425    0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5584    0.3422    0.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5273    3.7160   -1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1775    3.4920   -0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2285    4.1308    0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4261    1.7577    1.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1307    2.8397    2.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2021    4.1170   -1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3282   -1.1648   -1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6601   -1.4765    1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1452   -2.7264   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7747   -1.1688   -1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3351   -0.5946    0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6859   -2.1924    1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0708   -1.5426   -0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1453   -2.1231    0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6521   -5.4106   -0.3567 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
 18 20  1  0
 20 21  2  0
 20 22  1  0
 15 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 15 52  1  1
 17 53  1  0
 17 54  1  0
 18 55  1  1
 19 56  1  0
 19 57  1  0
 22 58  1  0
 23 59  1  6
 24 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  0
 27 66  1  0
 30 67  1  0
M  END

HEADER    PROTEIN                                 16-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAR-17         0                                  
HETATM    1  H   UNK     0       0.770  -6.668   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       2.310  -6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.080  -5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.080  -8.002   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0       2.310  -9.336   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0       4.620  -8.002   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.390  -6.668   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       4.620  -5.335   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0       6.930  -6.668   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0       7.700  -8.002   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0       7.700  -5.335   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0       6.930  -4.001   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       9.240  -5.335   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0      10.010  -6.668   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0      10.010  -4.001   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0       9.240  -2.667   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0      11.550  -4.001   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0      12.320  -5.335   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0      12.320  -2.667   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0      10.780  -2.667   0.000  0.00  0.00           H+0
HETATM   25  S   UNK     0      11.550  -1.334   0.000  0.00  0.00           S+0
HETATM   26  C   UNK     0      10.010  -1.334   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.240   0.000   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0      10.780   0.000   0.000  0.00  0.00           H+0
HETATM   29  N   UNK     0      10.010   1.334   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       7.700   0.000   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.930  -1.334   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.930   1.334   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      13.860  -2.667   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0      13.090  -4.001   0.000  0.00  0.00           H+0
HETATM   35  O   UNK     0      14.630  -4.001   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      14.630  -1.334   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.170  -1.334   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.940   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.480   0.000   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      19.250   1.334   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      19.250  -1.334   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   33                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   23   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   80    0
END

COMPND    HMDB0062286
HETATM    1  C1  UNL     1      10.635   1.338   0.350  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.758   0.084  -0.450  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.416  -0.359  -1.001  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.507  -0.593   0.199  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.124  -1.051  -0.252  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.334  -1.244   0.970  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.244  -0.601   1.222  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.646   0.399   0.341  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.272  -0.131  -0.020  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.168   0.534   0.269  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.877  -0.023  -0.102  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.259   0.612   0.168  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.558   0.107  -0.175  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.633   0.774   0.115  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.995   0.322  -0.204  1.00  0.00           C  
HETATM   16  S1  UNL     1      -4.839   1.390  -1.366  1.00  0.00           S  
HETATM   17  C16 UNL     1      -5.124   3.015  -0.675  1.00  0.00           C  
HETATM   18  C17 UNL     1      -6.093   3.072   0.457  1.00  0.00           C  
HETATM   19  N1  UNL     1      -5.613   2.259   1.546  1.00  0.00           N  
HETATM   20  C18 UNL     1      -7.439   2.585   0.052  1.00  0.00           C  
HETATM   21  O1  UNL     1      -7.950   1.621   0.666  1.00  0.00           O  
HETATM   22  O2  UNL     1      -8.168   3.148  -0.984  1.00  0.00           O  
HETATM   23  C19 UNL     1      -3.938  -1.113  -0.679  1.00  0.00           C  
HETATM   24  O3  UNL     1      -3.399  -1.883   0.333  1.00  0.00           O  
HETATM   25  C20 UNL     1      -5.312  -1.678  -0.984  1.00  0.00           C  
HETATM   26  C21 UNL     1      -6.191  -1.661   0.218  1.00  0.00           C  
HETATM   27  C22 UNL     1      -7.552  -2.207  -0.029  1.00  0.00           C  
HETATM   28  C23 UNL     1      -7.612  -3.598  -0.474  1.00  0.00           C  
HETATM   29  O4  UNL     1      -8.771  -4.063  -0.720  1.00  0.00           O  
HETATM   30  O5  UNL     1      -6.559  -4.452  -0.654  1.00  0.00           O  
HETATM   31  H1  UNL     1       9.828   1.977  -0.058  1.00  0.00           H  
HETATM   32  H2  UNL     1      10.412   1.165   1.414  1.00  0.00           H  
HETATM   33  H3  UNL     1      11.588   1.930   0.340  1.00  0.00           H  
HETATM   34  H4  UNL     1      11.510   0.134  -1.260  1.00  0.00           H  
HETATM   35  H5  UNL     1      11.096  -0.753   0.221  1.00  0.00           H  
HETATM   36  H6  UNL     1       9.496  -1.283  -1.577  1.00  0.00           H  
HETATM   37  H7  UNL     1       9.006   0.453  -1.621  1.00  0.00           H  
HETATM   38  H8  UNL     1       8.372   0.345   0.771  1.00  0.00           H  
HETATM   39  H9  UNL     1       8.901  -1.354   0.875  1.00  0.00           H  
HETATM   40  H10 UNL     1       6.728  -0.288  -0.928  1.00  0.00           H  
HETATM   41  H11 UNL     1       7.223  -2.037  -0.808  1.00  0.00           H  
HETATM   42  H12 UNL     1       6.743  -1.994   1.679  1.00  0.00           H  
HETATM   43  H13 UNL     1       4.733  -0.827   2.175  1.00  0.00           H  
HETATM   44  H14 UNL     1       5.188   0.709  -0.537  1.00  0.00           H  
HETATM   45  H15 UNL     1       4.424   1.339   0.956  1.00  0.00           H  
HETATM   46  H16 UNL     1       3.159  -1.077  -0.529  1.00  0.00           H  
HETATM   47  H17 UNL     1       2.219   1.481   0.775  1.00  0.00           H  
HETATM   48  H18 UNL     1       0.796  -0.986  -0.617  1.00  0.00           H  
HETATM   49  H19 UNL     1      -0.173   1.559   0.676  1.00  0.00           H  
HETATM   50  H20 UNL     1      -1.610  -0.835  -0.676  1.00  0.00           H  
HETATM   51  H21 UNL     1      -2.568   1.742   0.632  1.00  0.00           H  
HETATM   52  H22 UNL     1      -4.558   0.342   0.774  1.00  0.00           H  
HETATM   53  H23 UNL     1      -5.527   3.716  -1.467  1.00  0.00           H  
HETATM   54  H24 UNL     1      -4.177   3.492  -0.322  1.00  0.00           H  
HETATM   55  H25 UNL     1      -6.229   4.131   0.831  1.00  0.00           H  
HETATM   56  H26 UNL     1      -6.426   1.758   1.984  1.00  0.00           H  
HETATM   57  H27 UNL     1      -5.131   2.840   2.250  1.00  0.00           H  
HETATM   58  H28 UNL     1      -8.202   4.117  -1.201  1.00  0.00           H  
HETATM   59  H29 UNL     1      -3.328  -1.165  -1.588  1.00  0.00           H  
HETATM   60  H30 UNL     1      -3.660  -1.477   1.210  1.00  0.00           H  
HETATM   61  H31 UNL     1      -5.145  -2.726  -1.297  1.00  0.00           H  
HETATM   62  H32 UNL     1      -5.775  -1.169  -1.855  1.00  0.00           H  
HETATM   63  H33 UNL     1      -6.335  -0.595   0.546  1.00  0.00           H  
HETATM   64  H34 UNL     1      -5.686  -2.192   1.040  1.00  0.00           H  
HETATM   65  H35 UNL     1      -8.071  -1.543  -0.762  1.00  0.00           H  
HETATM   66  H36 UNL     1      -8.145  -2.123   0.907  1.00  0.00           H  
HETATM   67  H37 UNL     1      -6.652  -5.411  -0.357  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4   36   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7    7   42
CONECT    7    8   43
CONECT    8    9   44   45
CONECT    9   10   10   46
CONECT   10   11   47
CONECT   11   12   12   48
CONECT   12   13   49
CONECT   13   14   14   50
CONECT   14   15   51
CONECT   15   16   23   52
CONECT   16   17
CONECT   17   18   53   54
CONECT   18   19   20   55
CONECT   19   56   57
CONECT   20   21   21   22
CONECT   22   58
CONECT   23   24   25   59
CONECT   24   60
CONECT   25   26   61   62
CONECT   26   27   63   64
CONECT   27   28   65   66
CONECT   28   29   29   30
CONECT   30   67
END

HMDB0062286
     RDKit          3D
11-trans-LTE4
 67 66  0  0  0  0  0  0  0  0999 V2000
   10.6351    1.3378    0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7584    0.0835   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4158   -0.3586   -1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5071   -0.5926    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1236   -1.0512   -0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3344   -1.2438    0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2443   -0.6009    1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462    0.3985    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2721   -0.1314   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1683    0.5339    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769   -0.0227   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2590    0.6119    0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578    0.1074   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6328    0.7736    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9952    0.3218   -0.2036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8388    1.3905   -1.3658 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1241    3.0152   -0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0932    3.0723    0.4571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6130    2.2589    1.5461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4389    2.5849    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9502    1.6211    0.6662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1684    3.1483   -0.9842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9379   -1.1129   -0.6789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3989   -1.8833    0.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3117   -1.6775   -0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1910   -1.6605    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5519   -2.2066   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6119   -3.5982   -0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7706   -4.0633   -0.7198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5586   -4.4518   -0.6542 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8276    1.9767   -0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4118    1.1649    1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5884    1.9298    0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5099    0.1335   -1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0956   -0.7532    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4965   -1.2829   -1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0060    0.4529   -1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    0.3450    0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9014   -1.3536    0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7280   -0.2883   -0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2227   -2.0371   -0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7425   -1.9939    1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7331   -0.8274    2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1882    0.7086   -0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4243    1.3392    0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1586   -1.0771   -0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185    1.4812    0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7960   -0.9857   -0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731    1.5595    0.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6103   -0.8345   -0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5682    1.7425    0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5584    0.3422    0.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5273    3.7160   -1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1775    3.4920   -0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2285    4.1308    0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4261    1.7577    1.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1307    2.8397    2.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2021    4.1170   -1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3282   -1.1648   -1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6601   -1.4765    1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1452   -2.7264   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7747   -1.1688   -1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3351   -0.5946    0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6859   -2.1924    1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0708   -1.5426   -0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1453   -2.1231    0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6521   -5.4106   -0.3567 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
 18 20  1  0
 20 21  2  0
 20 22  1  0
 15 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 15 52  1  1
 17 53  1  0
 17 54  1  0
 18 55  1  1
 19 56  1  0
 19 57  1  0
 22 58  1  0
 23 59  1  6
 24 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  0
 27 66  1  0
 30 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
11-trans-Leukotriene e4	ChEBI
11t-LTE4	ChEBI
5S-Hydroxy-6R-(S-cysteinyl)-7E,9E,11E,14Z-eicosatetraenoic acid	ChEBI
5S-Hydroxy-6R-(S-cysteinyl)-7E,9E,11E,14Z-eicosatetraenoate	Generator

Chemical Formula

C₂₃H₃₇NO₅S

Average Molecular Weight

439.61

Monoisotopic Molecular Weight

439.239244469

IUPAC Name

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

Traditional Name

11-trans-LTE4

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)=O)[C@@]([H])(O)CCCC(O)=O

InChI Identifier

InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9+,12-11+,16-13+/t19-,20-,21+/m0/s1

InChI Key

OTZRAYGBFWZKMX-DVFCZEDWSA-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
Long-chain fatty acid
L-cysteine-s-conjugate
Cysteine or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
L-alpha-amino acid
Hydroxy fatty acid
Thia fatty acid
Dicarboxylic acid or derivatives
Fatty acid
Unsaturated fatty acid
Amino acid or derivatives
Amino acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Dialkylthioether
Sulfenyl compound
Thioether
Amine
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organopnictogen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Primary amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

leukotriene (CHEBI:72779 )
Leukotrienes (LMFA03020022 )

Ontology

Not Available

Exogenous (HMDB: HMDB0062286)

Process

Not Available

Role

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	0.0018 g/l	ALOGPS
LogP	1.57	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.57	ALOGPS
logP	2.02	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	2.39	ChemAxon
pKa (Strongest Basic)	9.13	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	120.85 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	127.62 m³·mol⁻¹	ChemAxon
Polarizability	51.34 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	215.81	31661259
DarkChem	[M-H]-	211.008	31661259
DeepCCS	[M+H]+	217.899	30932474
DeepCCS	[M-H]-	216.175	30932474
DeepCCS	[M-2H]-	250.206	30932474
DeepCCS	[M+Na]+	224.148	30932474
AllCCS	[M+H]+	215.8	32859911
AllCCS	[M+H-H2O]+	213.7	32859911
AllCCS	[M+NH4]+	217.7	32859911
AllCCS	[M+Na]+	218.2	32859911
AllCCS	[M-H]-	211.0	32859911
AllCCS	[M+Na-2H]-	213.6	32859911
AllCCS	[M+HCOO]-	216.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
11-trans-LTE4	[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)=O)[C@@]([H])(O)CCCC(O)=O	5525.7	Standard polar	33892256
11-trans-LTE4	[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)=O)[C@@]([H])(O)CCCC(O)=O	3347.3	Standard non polar	33892256
11-trans-LTE4	[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)=O)[C@@]([H])(O)CCCC(O)=O	3635.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
11-trans-LTE4,1TMS,isomer #1	CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O	3681.3	Semi standard non polar	33892256
11-trans-LTE4,1TMS,isomer #2	CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C	3756.7	Semi standard non polar	33892256
11-trans-LTE4,1TMS,isomer #3	CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C	3723.7	Semi standard non polar	33892256
11-trans-LTE4,1TMS,isomer #4	CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@H](N[Si](C)(C)C)C(=O)O)[C@@H](O)CCCC(=O)O	3814.1	Semi standard non polar	33892256
11-trans-LTE4,2TMS,isomer #1	CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	3696.6	Semi standard non polar	33892256
11-trans-LTE4,2TMS,isomer #2	CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	3666.8	Semi standard non polar	33892256
11-trans-LTE4,2TMS,isomer #3	CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O	3755.4	Semi standard non polar	33892256
11-trans-LTE4,2TMS,isomer #4	CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)O)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3741.7	Semi standard non polar	33892256
11-trans-LTE4,2TMS,isomer #5	CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@H](N[Si](C)(C)C)C(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C	3838.6	Semi standard non polar	33892256
11-trans-LTE4,2TMS,isomer #6	CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@H](N[Si](C)(C)C)C(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C	3794.7	Semi standard non polar	33892256
11-trans-LTE4,2TMS,isomer #7	CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O	3941.7	Semi standard non polar	33892256
11-trans-LTE4,3TMS,isomer #1	CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3686.5	Semi standard non polar	33892256
11-trans-LTE4,3TMS,isomer #2	CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	3760.5	Semi standard non polar	33892256
11-trans-LTE4,3TMS,isomer #3	CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	3716.1	Semi standard non polar	33892256
11-trans-LTE4,3TMS,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([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O	3879.9	Semi standard non polar	33892256
11-trans-LTE4,3TMS,isomer #5	CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@H](N[Si](C)(C)C)C(=O)O)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3795.9	Semi standard non polar	33892256
11-trans-LTE4,3TMS,isomer #6	CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	3945.4	Semi standard non polar	33892256
11-trans-LTE4,3TMS,isomer #7	CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	3880.5	Semi standard non polar	33892256
11-trans-LTE4,4TMS,isomer #1	CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[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	3712.6	Semi standard non polar	33892256
11-trans-LTE4,4TMS,isomer #1	CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[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	3469.8	Standard non polar	33892256
11-trans-LTE4,4TMS,isomer #1	CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[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	4036.4	Standard polar	33892256
11-trans-LTE4,4TMS,isomer #2	CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	3876.7	Semi standard non polar	33892256
11-trans-LTE4,4TMS,isomer #2	CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	3560.7	Standard non polar	33892256
11-trans-LTE4,4TMS,isomer #2	CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	4182.3	Standard polar	33892256
11-trans-LTE4,4TMS,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([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	3804.3	Semi standard non polar	33892256
11-trans-LTE4,4TMS,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([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	3585.6	Standard non polar	33892256
11-trans-LTE4,4TMS,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([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	4232.9	Standard polar	33892256
11-trans-LTE4,4TMS,isomer #4	CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3868.1	Semi standard non polar	33892256
11-trans-LTE4,4TMS,isomer #4	CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3571.2	Standard non polar	33892256
11-trans-LTE4,4TMS,isomer #4	CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4197.3	Standard polar	33892256
11-trans-LTE4,5TMS,isomer #1	CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3781.6	Semi standard non polar	33892256
11-trans-LTE4,5TMS,isomer #1	CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3567.2	Standard non polar	33892256
11-trans-LTE4,5TMS,isomer #1	CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3870.2	Standard polar	33892256
11-trans-LTE4,1TBDMS,isomer #1	CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O	3919.6	Semi standard non polar	33892256
11-trans-LTE4,1TBDMS,isomer #2	CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	4005.8	Semi standard non polar	33892256
11-trans-LTE4,1TBDMS,isomer #3	CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	3981.6	Semi standard non polar	33892256
11-trans-LTE4,1TBDMS,isomer #4	CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[C@@H](O)CCCC(=O)O	4032.6	Semi standard non polar	33892256
11-trans-LTE4,2TBDMS,isomer #1	CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[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	4206.1	Semi standard non polar	33892256
11-trans-LTE4,2TBDMS,isomer #2	CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[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	4172.7	Semi standard non polar	33892256
11-trans-LTE4,2TBDMS,isomer #3	CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[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	4212.5	Semi standard non polar	33892256
11-trans-LTE4,2TBDMS,isomer #4	CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)O)[C@H](CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4261.0	Semi standard non polar	33892256
11-trans-LTE4,2TBDMS,isomer #5	CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	4288.7	Semi standard non polar	33892256
11-trans-LTE4,2TBDMS,isomer #6	CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	4248.6	Semi standard non polar	33892256
11-trans-LTE4,2TBDMS,isomer #7	CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O	4366.5	Semi standard non polar	33892256
11-trans-LTE4,3TBDMS,isomer #1	CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4458.4	Semi standard non polar	33892256
11-trans-LTE4,3TBDMS,isomer #2	CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	4458.4	Semi standard non polar	33892256
11-trans-LTE4,3TBDMS,isomer #3	CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[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[Si](C)(C)C(C)(C)C	4402.5	Semi standard non polar	33892256
11-trans-LTE4,3TBDMS,isomer #4	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([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O	4562.3	Semi standard non polar	33892256
11-trans-LTE4,3TBDMS,isomer #5	CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[C@H](CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4494.4	Semi standard non polar	33892256
11-trans-LTE4,3TBDMS,isomer #6	CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	4615.7	Semi standard non polar	33892256
11-trans-LTE4,3TBDMS,isomer #7	CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	4572.2	Semi standard non polar	33892256
11-trans-LTE4,4TBDMS,isomer #1	CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4593.0	Semi standard non polar	33892256
11-trans-LTE4,4TBDMS,isomer #1	CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4146.5	Standard non polar	33892256
11-trans-LTE4,4TBDMS,isomer #1	CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4156.2	Standard polar	33892256
11-trans-LTE4,4TBDMS,isomer #2	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([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	4787.7	Semi standard non polar	33892256
11-trans-LTE4,4TBDMS,isomer #2	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([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	4229.1	Standard non polar	33892256
11-trans-LTE4,4TBDMS,isomer #2	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([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	4263.0	Standard polar	33892256
11-trans-LTE4,4TBDMS,isomer #3	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([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	4723.3	Semi standard non polar	33892256
11-trans-LTE4,4TBDMS,isomer #3	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([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	4275.3	Standard non polar	33892256
11-trans-LTE4,4TBDMS,isomer #3	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([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	4308.9	Standard polar	33892256
11-trans-LTE4,4TBDMS,isomer #4	CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4797.0	Semi standard non polar	33892256
11-trans-LTE4,4TBDMS,isomer #4	CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4227.0	Standard non polar	33892256
11-trans-LTE4,4TBDMS,isomer #4	CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4267.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 11-trans-LTE4 GC-MS (Non-derivatized) - 70eV, Positive	splash10-00r6-6209100000-37388fb42c056997700b	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-trans-LTE4 GC-MS (3 TMS) - 70eV, Positive	splash10-0006-7331498000-0a85b99d5f3ef1c2a0ab	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-trans-LTE4 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-trans-LTE4 10V, Positive-QTOF	splash10-00dl-1006900000-d68d18c7b1314c206f8a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-trans-LTE4 20V, Positive-QTOF	splash10-000i-2729200000-8a82a9c9671eeade77f6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-trans-LTE4 40V, Positive-QTOF	splash10-00bc-8139000000-7d6806220d99255232f0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-trans-LTE4 10V, Negative-QTOF	splash10-0079-0206900000-f3c34a629475ea6dc0e5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-trans-LTE4 20V, Negative-QTOF	splash10-0fl9-2329000000-d26277f7a263001fb131	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-trans-LTE4 40V, Negative-QTOF	splash10-000i-9311000000-7647ef42536069811411	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-trans-LTE4 10V, Negative-QTOF	splash10-000i-0004900000-8fc7709b4acca1ce38c6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-trans-LTE4 20V, Negative-QTOF	splash10-0f89-0019000000-4e6792a721465ee9e26e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-trans-LTE4 40V, Negative-QTOF	splash10-001r-7596000000-d044a469a6496dd4e3e6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-trans-LTE4 10V, Positive-QTOF	splash10-0gbl-2419200000-3e4897c0943ae75e3010	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-trans-LTE4 20V, Positive-QTOF	splash10-05n3-2901000000-c16122a44a6df0b50eb5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-trans-LTE4 40V, Positive-QTOF	splash10-05mp-2900000000-35ebd03fca0f04cc6109	2021-09-24	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

5283136

PDB ID

Not Available

ChEBI ID

72779

Food Biomarker Ontology

Not Available

VMH ID

M00304

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 11-trans-LTE4 (HMDB0062286)

MOL for HMDB0062286 (11-trans-LTE4)

3D MOL for HMDB0062286 (11-trans-LTE4)

3D SDF for HMDB0062286 (11-trans-LTE4)

3D-SDF for HMDB0062286 (11-trans-LTE4)

PDB for HMDB0062286 (11-trans-LTE4)

3D PDB for HMDB0062286 (11-trans-LTE4)

SMILES for HMDB0062286 (11-trans-LTE4)

INCHI for HMDB0062286 (11-trans-LTE4)

Structure for HMDB0062286 (11-trans-LTE4)

3D Structure for HMDB0062286 (11-trans-LTE4)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra