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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (131)transporters (1) Show 132 proteins XML

enzymes (131)transporters (1) Show 132 proteins

Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-18 03:05:28 UTC

Update Date

2022-11-30 20:09:09 UTC

HMDB ID

HMDB0294684

Secondary Accession Numbers

None

Metabolite Identification

Common Name

DG(LTE4/0:0/12:0)

Description

DG(LTE4/0:0/12:0) 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. Based on a literature review very few articles have been published on DG(LTE4/0:0/12:0).

Structure

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


  Mrv1652309182105052D          

 48 47  0  0  1  0            999 V2000
   17.7646   12.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9946   11.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8663   10.9657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3530   12.2993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4813   13.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5831   12.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9415   12.5216    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1715   12.2252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5299   12.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7600   12.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1184   12.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3484   12.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7068   13.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9369   12.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8085   12.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0386   11.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9103   10.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5519   10.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4236    9.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0652    9.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9369    8.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5785    7.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0432   11.4102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6848   10.8916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2733   11.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449   10.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2467    9.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8883    8.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4767    8.8913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4062   11.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1761   11.8548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.8177   11.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5877   11.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2293   11.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1009   10.2989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9992   11.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6408   10.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4108   11.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0524   10.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8223   10.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4639   10.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2339   10.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8755   10.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6454   10.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2870   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0570   10.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3044   12.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
  1 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 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
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 32 48  1  1  0  0  0
M  END

HMDB0294684
     RDKit          3D
DG(LTE4/0:0/12:0)
113112  0  0  0  0  0  0  0  0999 V2000
  -13.7827    0.3409   -1.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3015    0.3302   -0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8820   -0.1412   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2501   -0.2179    0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2644    1.1836    1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6540    1.1813    2.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6377    1.8523    3.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8187    2.8029    2.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1143    3.2000    1.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2966    2.9315    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0466    2.2336    0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2793    1.9963   -0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0168    1.2777   -0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1933    0.9843   -1.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9080    0.2868   -1.3596 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5886    1.4924   -1.1784 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0438    0.8837   -0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805    0.3291    0.4159 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2044    1.3714    1.4506 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8450   -0.0194    0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075   -0.9517   -0.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7616    0.6632    1.1105 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1466    0.4239    1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7428    0.5835   -0.2167 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5033    1.8898   -0.6780 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2518    0.4295   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5608   -0.8458    0.2890 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1644   -2.0249   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4875   -1.9984   -1.3396 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5709   -3.3329    0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7867   -3.8904   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9843   -2.8976   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3256   -2.6266    1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4707   -1.8095    1.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6393   -0.4058    1.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8621   -0.2189   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0180    1.2624   -0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1691    1.9193   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2858    3.3909   -0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4998    3.4856   -1.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8455   -0.7537   -0.2938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9702   -0.1874    0.9538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0323   -1.7265   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0332   -2.4232   -1.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2318   -3.3456   -1.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3501   -4.0949   -3.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4975   -3.8887   -3.9306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3849   -4.9829   -3.1935 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6904    0.9680   -1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0273    0.7642   -2.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0626   -0.6834   -2.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4054    1.3672    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9251   -0.4047    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3155    0.5946   -1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8182   -1.0963   -0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8861   -0.9110    1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2518   -0.6450    0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3923    1.3632    1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9793    1.8599    0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1131    0.5051    3.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3013    1.7006    4.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8772    3.8196    3.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7415    2.5571    2.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0456    3.8041    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5836    3.2630   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7196    1.8839    1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6302    2.3433   -1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7588    0.9865    0.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5351    1.3303   -2.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7143   -0.1962   -2.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621    1.7509   -1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3781    0.1720   -1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1436   -0.5359    0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4257    1.0480    2.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272    1.5446    1.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3086   -0.5867    1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    1.1737    1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2723   -0.0777   -0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747    1.9203   -1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5849    0.5736   -1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    1.2102    0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6436   -3.1640    1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7402   -4.0487    0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5550   -4.0437   -1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0646   -4.8221    0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7839   -3.3279   -0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5275   -2.0112   -0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4929   -3.6576    1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3969   -2.2903    1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4609   -2.3864    1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4781   -1.8100    2.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8106    0.2565    1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5568    0.0369    1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1256   -0.6938   -0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8578   -0.6708   -0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0575    1.7862   -0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2501    1.2585   -1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1306    1.4422   -0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9886    1.9224    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3896    3.9510   -0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1891    3.8079    0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0396    2.6067   -2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5024    3.5041   -2.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0265    4.4073   -2.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151   -1.3568   -0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4407    0.6408    0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8737   -2.4938    0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9751   -1.2163   -0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1810   -1.7145   -2.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1303   -3.0555   -1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1614   -2.7739   -1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1319   -4.0837   -0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9244   -5.3088   -2.4076 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
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 15 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  0
  7 61  1  0
  8 62  1  0
  8 63  1  0
  9 64  1  0
 10 65  1  0
 11 66  1  0
 12 67  1  0
 13 68  1  0
 14 69  1  0
 15 70  1  6
 17 71  1  0
 17 72  1  0
 18 73  1  1
 19 74  1  0
 19 75  1  0
 23 76  1  0
 23 77  1  0
 24 78  1  6
 25 79  1  0
 26 80  1  0
 26 81  1  0
 30 82  1  0
 30 83  1  0
 31 84  1  0
 31 85  1  0
 32 86  1  0
 32 87  1  0
 33 88  1  0
 33 89  1  0
 34 90  1  0
 34 91  1  0
 35 92  1  0
 35 93  1  0
 36 94  1  0
 36 95  1  0
 37 96  1  0
 37 97  1  0
 38 98  1  0
 38 99  1  0
 39100  1  0
 39101  1  0
 40102  1  0
 40103  1  0
 40104  1  0
 41105  1  1
 42106  1  0
 43107  1  0
 43108  1  0
 44109  1  0
 44110  1  0
 45111  1  0
 45112  1  0
 48113  1  0
M  END


  Mrv1652309182105052D          

 48 47  0  0  1  0            999 V2000
   17.7646   12.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9946   11.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8663   10.9657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3530   12.2993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4813   13.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5831   12.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9415   12.5216    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1715   12.2252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5299   12.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7600   12.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1184   12.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3484   12.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7068   13.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9369   12.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8085   12.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0386   11.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9103   10.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5519   10.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4236    9.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0652    9.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9369    8.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5785    7.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0432   11.4102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6848   10.8916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2733   11.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449   10.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2467    9.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8883    8.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4767    8.8913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4062   11.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1761   11.8548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.8177   11.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5877   11.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2293   11.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1009   10.2989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9992   11.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6408   10.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4108   11.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0524   10.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8223   10.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4639   10.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2339   10.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8755   10.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6454   10.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2870   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0570   10.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3044   12.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
  1 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 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
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 32 48  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0294684

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)[C@@H](N)CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCC)[C@@H](O)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H65NO8S/c1-3-5-7-9-11-13-14-15-17-18-20-22-26-35(34(41)25-24-27-36(42)43)48-31-33(39)38(45)47-30-32(40)29-46-37(44)28-23-21-19-16-12-10-8-6-4-2/h11,13,15,17-18,20,22,26,32-35,40-41H,3-10,12,14,16,19,21,23-25,27-31,39H2,1-2H3,(H,42,43)/b13-11-,17-15-,20-18+,26-22+/t32-,33-,34-,35+/m0/s1

> <INCHI_KEY>
OLECEQLIUPQNSW-VDCFIMDQSA-N

> <FORMULA>
C38H65NO8S

> <MOLECULAR_WEIGHT>
696.0

> <EXACT_MASS>
695.443089231

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
83.97433776881726

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2S)-3-(dodecanoyloxy)-2-hydroxypropoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
6.1290855517580205

> <ALOGPS_LOGS>
-6.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.58232262079591

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.150993251779798

> <JCHEM_PKA_STRONGEST_BASIC>
7.029348038519417

> <JCHEM_POLAR_SURFACE_AREA>
156.38

> <JCHEM_REFRACTIVITY>
199.83100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.57e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2S)-3-(dodecanoyloxy)-2-hydroxypropoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0294684
     RDKit          3D
DG(LTE4/0:0/12:0)
113112  0  0  0  0  0  0  0  0999 V2000
  -13.7827    0.3409   -1.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3015    0.3302   -0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8820   -0.1412   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2501   -0.2179    0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2644    1.1836    1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6540    1.1813    2.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6377    1.8523    3.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8187    2.8029    2.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1143    3.2000    1.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2966    2.9315    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0466    2.2336    0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2793    1.9963   -0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0168    1.2777   -0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1933    0.9843   -1.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9080    0.2868   -1.3596 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5886    1.4924   -1.1784 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0438    0.8837   -0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805    0.3291    0.4159 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2044    1.3714    1.4506 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8450   -0.0194    0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075   -0.9517   -0.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7616    0.6632    1.1105 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1466    0.4239    1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7428    0.5835   -0.2167 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5033    1.8898   -0.6780 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2518    0.4295   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5608   -0.8458    0.2890 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1644   -2.0249   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4875   -1.9984   -1.3396 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5709   -3.3329    0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7867   -3.8904   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9843   -2.8976   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3256   -2.6266    1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4707   -1.8095    1.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6393   -0.4058    1.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8621   -0.2189   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0180    1.2624   -0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1691    1.9193   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2858    3.3909   -0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4998    3.4856   -1.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8455   -0.7537   -0.2938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9702   -0.1874    0.9538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0323   -1.7265   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0332   -2.4232   -1.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2318   -3.3456   -1.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3501   -4.0949   -3.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4975   -3.8887   -3.9306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3849   -4.9829   -3.1935 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6904    0.9680   -1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0273    0.7642   -2.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0626   -0.6834   -2.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4054    1.3672    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9251   -0.4047    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3155    0.5946   -1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8182   -1.0963   -0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8861   -0.9110    1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2518   -0.6450    0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3923    1.3632    1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9793    1.8599    0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1131    0.5051    3.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3013    1.7006    4.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8772    3.8196    3.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7415    2.5571    2.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0456    3.8041    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5836    3.2630   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7196    1.8839    1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6302    2.3433   -1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7588    0.9865    0.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5351    1.3303   -2.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7143   -0.1962   -2.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621    1.7509   -1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3781    0.1720   -1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1436   -0.5359    0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4257    1.0480    2.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272    1.5446    1.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3086   -0.5867    1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    1.1737    1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2723   -0.0777   -0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747    1.9203   -1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5849    0.5736   -1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    1.2102    0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6436   -3.1640    1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7402   -4.0487    0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5550   -4.0437   -1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0646   -4.8221    0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7839   -3.3279   -0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5275   -2.0112   -0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4929   -3.6576    1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3969   -2.2903    1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4609   -2.3864    1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4781   -1.8100    2.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8106    0.2565    1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5568    0.0369    1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1256   -0.6938   -0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8578   -0.6708   -0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0575    1.7862   -0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2501    1.2585   -1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1306    1.4422   -0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9886    1.9224    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3896    3.9510   -0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1891    3.8079    0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0396    2.6067   -2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5024    3.5041   -2.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0265    4.4073   -2.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151   -1.3568   -0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4407    0.6408    0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8737   -2.4938    0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9751   -1.2163   -0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1810   -1.7145   -2.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1303   -3.0555   -1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1614   -2.7739   -1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1319   -4.0837   -0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9244   -5.3088   -2.4076 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
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 15 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  0
  7 61  1  0
  8 62  1  0
  8 63  1  0
  9 64  1  0
 10 65  1  0
 11 66  1  0
 12 67  1  0
 13 68  1  0
 14 69  1  0
 15 70  1  6
 17 71  1  0
 17 72  1  0
 18 73  1  1
 19 74  1  0
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 35 92  1  0
 35 93  1  0
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 36 95  1  0
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 37 97  1  0
 38 98  1  0
 38 99  1  0
 39100  1  0
 39101  1  0
 40102  1  0
 40103  1  0
 40104  1  0
 41105  1  1
 42106  1  0
 43107  1  0
 43108  1  0
 44109  1  0
 44110  1  0
 45111  1  0
 45112  1  0
 48113  1  0
M  END

HEADER    PROTEIN                                 18-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-SEP-21         0                                  
HETATM    1  O   UNK     0      33.161  22.544   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      31.723  21.991   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      31.484  20.469   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      30.526  22.959   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      30.765  24.480   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      29.088  22.406   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0      27.891  23.374   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0      26.454  22.820   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.256  23.788   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.819  23.235   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.621  24.203   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.184  23.650   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.986  24.618   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.549  24.065   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.309  22.544   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.872  21.991   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.633  20.469   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.830  19.501   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.591  17.980   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.788  17.012   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.549  15.491   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.746  14.523   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.214  21.299   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      27.412  20.331   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      24.777  20.746   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      24.537  19.225   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.100  18.672   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.860  17.150   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      24.058  16.182   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      21.423  16.597   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      34.358  21.576   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      35.795  22.129   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      36.993  21.161   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      38.430  21.714   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      39.628  20.746   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      39.388  19.225   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      41.065  21.299   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      42.263  20.331   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      43.700  20.884   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      44.898  19.916   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      46.335  20.469   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      47.533  19.501   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      48.970  20.054   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      50.168  19.086   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      51.605  19.640   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      52.802  18.672   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      54.240  19.225   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      36.035  23.650   0.000  0.00  0.00           O+0
CONECT    1    2   31                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   23                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23    8   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31    1   32                                                       
CONECT   32   31   33   48                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   32                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   94    0
END

COMPND    HMDB0294684
HETATM    1  C1  UNL     1     -13.783   0.341  -1.817  1.00  0.00           C  
HETATM    2  C2  UNL     1     -13.302   0.330  -0.378  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.882  -0.141  -0.388  1.00  0.00           C  
HETATM    4  C4  UNL     1     -11.250  -0.218   0.982  1.00  0.00           C  
HETATM    5  C5  UNL     1     -11.264   1.184   1.626  1.00  0.00           C  
HETATM    6  C6  UNL     1     -10.654   1.181   2.929  1.00  0.00           C  
HETATM    7  C7  UNL     1      -9.638   1.852   3.345  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.819   2.803   2.628  1.00  0.00           C  
HETATM    9  C9  UNL     1      -9.114   3.200   1.269  1.00  0.00           C  
HETATM   10  C10 UNL     1      -8.297   2.932   0.279  1.00  0.00           C  
HETATM   11  C11 UNL     1      -7.047   2.234   0.413  1.00  0.00           C  
HETATM   12  C12 UNL     1      -6.279   1.996  -0.649  1.00  0.00           C  
HETATM   13  C13 UNL     1      -5.017   1.278  -0.420  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.193   0.984  -1.377  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.908   0.287  -1.360  1.00  0.00           C  
HETATM   16  S1  UNL     1      -1.589   1.492  -1.178  1.00  0.00           S  
HETATM   17  C16 UNL     1       0.044   0.884  -0.933  1.00  0.00           C  
HETATM   18  C17 UNL     1       0.381   0.329   0.416  1.00  0.00           C  
HETATM   19  N1  UNL     1       0.204   1.371   1.451  1.00  0.00           N  
HETATM   20  C18 UNL     1       1.845  -0.019   0.365  1.00  0.00           C  
HETATM   21  O1  UNL     1       2.207  -0.952  -0.381  1.00  0.00           O  
HETATM   22  O2  UNL     1       2.762   0.663   1.111  1.00  0.00           O  
HETATM   23  C19 UNL     1       4.147   0.424   1.142  1.00  0.00           C  
HETATM   24  C20 UNL     1       4.743   0.583  -0.217  1.00  0.00           C  
HETATM   25  O3  UNL     1       4.503   1.890  -0.678  1.00  0.00           O  
HETATM   26  C21 UNL     1       6.252   0.429  -0.202  1.00  0.00           C  
HETATM   27  O4  UNL     1       6.561  -0.846   0.289  1.00  0.00           O  
HETATM   28  C22 UNL     1       6.164  -2.025  -0.300  1.00  0.00           C  
HETATM   29  O5  UNL     1       5.487  -1.998  -1.340  1.00  0.00           O  
HETATM   30  C23 UNL     1       6.571  -3.333   0.344  1.00  0.00           C  
HETATM   31  C24 UNL     1       7.787  -3.890  -0.331  1.00  0.00           C  
HETATM   32  C25 UNL     1       8.984  -2.898  -0.265  1.00  0.00           C  
HETATM   33  C26 UNL     1       9.326  -2.627   1.138  1.00  0.00           C  
HETATM   34  C27 UNL     1      10.471  -1.810   1.528  1.00  0.00           C  
HETATM   35  C28 UNL     1      10.639  -0.406   1.110  1.00  0.00           C  
HETATM   36  C29 UNL     1      10.862  -0.219  -0.337  1.00  0.00           C  
HETATM   37  C30 UNL     1      11.018   1.262  -0.707  1.00  0.00           C  
HETATM   38  C31 UNL     1      12.169   1.919  -0.021  1.00  0.00           C  
HETATM   39  C32 UNL     1      12.286   3.391  -0.444  1.00  0.00           C  
HETATM   40  C33 UNL     1      12.500   3.486  -1.938  1.00  0.00           C  
HETATM   41  C34 UNL     1      -2.846  -0.754  -0.294  1.00  0.00           C  
HETATM   42  O6  UNL     1      -2.970  -0.187   0.954  1.00  0.00           O  
HETATM   43  C35 UNL     1      -4.032  -1.727  -0.416  1.00  0.00           C  
HETATM   44  C36 UNL     1      -4.033  -2.423  -1.754  1.00  0.00           C  
HETATM   45  C37 UNL     1      -5.232  -3.346  -1.761  1.00  0.00           C  
HETATM   46  C38 UNL     1      -5.350  -4.095  -3.038  1.00  0.00           C  
HETATM   47  O7  UNL     1      -4.497  -3.889  -3.931  1.00  0.00           O  
HETATM   48  O8  UNL     1      -6.385  -4.983  -3.194  1.00  0.00           O  
HETATM   49  H1  UNL     1     -14.690   0.968  -1.903  1.00  0.00           H  
HETATM   50  H2  UNL     1     -13.027   0.764  -2.500  1.00  0.00           H  
HETATM   51  H3  UNL     1     -14.063  -0.683  -2.174  1.00  0.00           H  
HETATM   52  H4  UNL     1     -13.405   1.367   0.011  1.00  0.00           H  
HETATM   53  H5  UNL     1     -13.925  -0.405   0.161  1.00  0.00           H  
HETATM   54  H6  UNL     1     -11.315   0.595  -1.036  1.00  0.00           H  
HETATM   55  H7  UNL     1     -11.818  -1.096  -0.934  1.00  0.00           H  
HETATM   56  H8  UNL     1     -11.886  -0.911   1.588  1.00  0.00           H  
HETATM   57  H9  UNL     1     -10.252  -0.645   0.932  1.00  0.00           H  
HETATM   58  H10 UNL     1     -12.392   1.363   1.763  1.00  0.00           H  
HETATM   59  H11 UNL     1     -10.979   1.860   0.855  1.00  0.00           H  
HETATM   60  H12 UNL     1     -11.113   0.505   3.717  1.00  0.00           H  
HETATM   61  H13 UNL     1      -9.301   1.701   4.439  1.00  0.00           H  
HETATM   62  H14 UNL     1      -8.877   3.820   3.219  1.00  0.00           H  
HETATM   63  H15 UNL     1      -7.741   2.557   2.821  1.00  0.00           H  
HETATM   64  H16 UNL     1     -10.046   3.804   1.042  1.00  0.00           H  
HETATM   65  H17 UNL     1      -8.584   3.263  -0.732  1.00  0.00           H  
HETATM   66  H18 UNL     1      -6.720   1.884   1.400  1.00  0.00           H  
HETATM   67  H19 UNL     1      -6.630   2.343  -1.595  1.00  0.00           H  
HETATM   68  H20 UNL     1      -4.759   0.987   0.581  1.00  0.00           H  
HETATM   69  H21 UNL     1      -4.535   1.330  -2.386  1.00  0.00           H  
HETATM   70  H22 UNL     1      -2.714  -0.196  -2.380  1.00  0.00           H  
HETATM   71  H23 UNL     1       0.762   1.751  -1.083  1.00  0.00           H  
HETATM   72  H24 UNL     1       0.378   0.172  -1.754  1.00  0.00           H  
HETATM   73  H25 UNL     1      -0.144  -0.536   0.764  1.00  0.00           H  
HETATM   74  H26 UNL     1      -0.426   1.048   2.215  1.00  0.00           H  
HETATM   75  H27 UNL     1       1.127   1.545   1.904  1.00  0.00           H  
HETATM   76  H28 UNL     1       4.309  -0.587   1.570  1.00  0.00           H  
HETATM   77  H29 UNL     1       4.589   1.174   1.846  1.00  0.00           H  
HETATM   78  H30 UNL     1       4.272  -0.078  -0.955  1.00  0.00           H  
HETATM   79  H31 UNL     1       3.775   1.920  -1.348  1.00  0.00           H  
HETATM   80  H32 UNL     1       6.585   0.574  -1.257  1.00  0.00           H  
HETATM   81  H33 UNL     1       6.679   1.210   0.445  1.00  0.00           H  
HETATM   82  H34 UNL     1       6.644  -3.164   1.411  1.00  0.00           H  
HETATM   83  H35 UNL     1       5.740  -4.049   0.139  1.00  0.00           H  
HETATM   84  H36 UNL     1       7.555  -4.044  -1.402  1.00  0.00           H  
HETATM   85  H37 UNL     1       8.065  -4.822   0.201  1.00  0.00           H  
HETATM   86  H38 UNL     1       9.784  -3.328  -0.841  1.00  0.00           H  
HETATM   87  H39 UNL     1       8.527  -2.011  -0.798  1.00  0.00           H  
HETATM   88  H40 UNL     1       9.493  -3.658   1.625  1.00  0.00           H  
HETATM   89  H41 UNL     1       8.397  -2.290   1.728  1.00  0.00           H  
HETATM   90  H42 UNL     1      11.461  -2.386   1.347  1.00  0.00           H  
HETATM   91  H43 UNL     1      10.478  -1.810   2.680  1.00  0.00           H  
HETATM   92  H44 UNL     1       9.811   0.257   1.499  1.00  0.00           H  
HETATM   93  H45 UNL     1      11.557   0.037   1.629  1.00  0.00           H  
HETATM   94  H46 UNL     1      10.126  -0.694  -0.977  1.00  0.00           H  
HETATM   95  H47 UNL     1      11.858  -0.671  -0.670  1.00  0.00           H  
HETATM   96  H48 UNL     1      10.057   1.786  -0.533  1.00  0.00           H  
HETATM   97  H49 UNL     1      11.250   1.258  -1.809  1.00  0.00           H  
HETATM   98  H50 UNL     1      13.131   1.442  -0.197  1.00  0.00           H  
HETATM   99  H51 UNL     1      11.989   1.922   1.090  1.00  0.00           H  
HETATM  100  H52 UNL     1      11.390   3.951  -0.114  1.00  0.00           H  
HETATM  101  H53 UNL     1      13.189   3.808   0.042  1.00  0.00           H  
HETATM  102  H54 UNL     1      13.040   2.607  -2.312  1.00  0.00           H  
HETATM  103  H55 UNL     1      11.502   3.504  -2.466  1.00  0.00           H  
HETATM  104  H56 UNL     1      13.026   4.407  -2.252  1.00  0.00           H  
HETATM  105  H57 UNL     1      -1.915  -1.357  -0.328  1.00  0.00           H  
HETATM  106  H58 UNL     1      -2.441   0.641   0.961  1.00  0.00           H  
HETATM  107  H59 UNL     1      -3.874  -2.494   0.365  1.00  0.00           H  
HETATM  108  H60 UNL     1      -4.975  -1.216  -0.248  1.00  0.00           H  
HETATM  109  H61 UNL     1      -4.181  -1.715  -2.589  1.00  0.00           H  
HETATM  110  H62 UNL     1      -3.130  -3.055  -1.885  1.00  0.00           H  
HETATM  111  H63 UNL     1      -6.161  -2.774  -1.558  1.00  0.00           H  
HETATM  112  H64 UNL     1      -5.132  -4.084  -0.932  1.00  0.00           H  
HETATM  113  H65 UNL     1      -6.924  -5.309  -2.408  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3   52   53
CONECT    3    4   54   55
CONECT    4    5   56   57
CONECT    5    6   58   59
CONECT    6    7    7   60
CONECT    7    8   61
CONECT    8    9   62   63
CONECT    9   10   10   64
CONECT   10   11   65
CONECT   11   12   12   66
CONECT   12   13   67
CONECT   13   14   14   68
CONECT   14   15   69
CONECT   15   16   41   70
CONECT   16   17
CONECT   17   18   71   72
CONECT   18   19   20   73
CONECT   19   74   75
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   76   77
CONECT   24   25   26   78
CONECT   25   79
CONECT   26   27   80   81
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31   82   83
CONECT   31   32   84   85
CONECT   32   33   86   87
CONECT   33   34   88   89
CONECT   34   35   90   91
CONECT   35   36   92   93
CONECT   36   37   94   95
CONECT   37   38   96   97
CONECT   38   39   98   99
CONECT   39   40  100  101
CONECT   40  102  103  104
CONECT   41   42   43  105
CONECT   42  106
CONECT   43   44  107  108
CONECT   44   45  109  110
CONECT   45   46  111  112
CONECT   46   47   47   48
CONECT   48  113
END

HMDB0294684
     RDKit          3D
DG(LTE4/0:0/12:0)
113112  0  0  0  0  0  0  0  0999 V2000
  -13.7827    0.3409   -1.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3015    0.3302   -0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8820   -0.1412   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2501   -0.2179    0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2644    1.1836    1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6540    1.1813    2.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6377    1.8523    3.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8187    2.8029    2.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1143    3.2000    1.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2966    2.9315    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0466    2.2336    0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2793    1.9963   -0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0168    1.2777   -0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1933    0.9843   -1.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9080    0.2868   -1.3596 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5886    1.4924   -1.1784 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0438    0.8837   -0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805    0.3291    0.4159 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2044    1.3714    1.4506 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8450   -0.0194    0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075   -0.9517   -0.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7616    0.6632    1.1105 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1466    0.4239    1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7428    0.5835   -0.2167 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5033    1.8898   -0.6780 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2518    0.4295   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5608   -0.8458    0.2890 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1644   -2.0249   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4875   -1.9984   -1.3396 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5709   -3.3329    0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7867   -3.8904   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9843   -2.8976   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3256   -2.6266    1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4707   -1.8095    1.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6393   -0.4058    1.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8621   -0.2189   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0180    1.2624   -0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1691    1.9193   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2858    3.3909   -0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4998    3.4856   -1.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8455   -0.7537   -0.2938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9702   -0.1874    0.9538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0323   -1.7265   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0332   -2.4232   -1.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2318   -3.3456   -1.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3501   -4.0949   -3.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4975   -3.8887   -3.9306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3849   -4.9829   -3.1935 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6904    0.9680   -1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0273    0.7642   -2.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0626   -0.6834   -2.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4054    1.3672    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9251   -0.4047    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3155    0.5946   -1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8182   -1.0963   -0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8861   -0.9110    1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2518   -0.6450    0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3923    1.3632    1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9793    1.8599    0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1131    0.5051    3.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3013    1.7006    4.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8772    3.8196    3.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7415    2.5571    2.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0456    3.8041    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5836    3.2630   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7196    1.8839    1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6302    2.3433   -1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7588    0.9865    0.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5351    1.3303   -2.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7143   -0.1962   -2.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621    1.7509   -1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3781    0.1720   -1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1436   -0.5359    0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4257    1.0480    2.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272    1.5446    1.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3086   -0.5867    1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    1.1737    1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2723   -0.0777   -0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747    1.9203   -1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5849    0.5736   -1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    1.2102    0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6436   -3.1640    1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7402   -4.0487    0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5550   -4.0437   -1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0646   -4.8221    0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7839   -3.3279   -0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5275   -2.0112   -0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4929   -3.6576    1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3969   -2.2903    1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4609   -2.3864    1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4781   -1.8100    2.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8106    0.2565    1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5568    0.0369    1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1256   -0.6938   -0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8578   -0.6708   -0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0575    1.7862   -0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2501    1.2585   -1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1306    1.4422   -0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9886    1.9224    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3896    3.9510   -0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1891    3.8079    0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0396    2.6067   -2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5024    3.5041   -2.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0265    4.4073   -2.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151   -1.3568   -0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4407    0.6408    0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8737   -2.4938    0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9751   -1.2163   -0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1810   -1.7145   -2.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1303   -3.0555   -1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1614   -2.7739   -1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1319   -4.0837   -0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9244   -5.3088   -2.4076 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
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 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
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 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 15 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  0
  7 61  1  0
  8 62  1  0
  8 63  1  0
  9 64  1  0
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 11 66  1  0
 12 67  1  0
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 14 69  1  0
 15 70  1  6
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 18 73  1  1
 19 74  1  0
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 23 76  1  0
 23 77  1  0
 24 78  1  6
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 33 88  1  0
 33 89  1  0
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 34 91  1  0
 35 92  1  0
 35 93  1  0
 36 94  1  0
 36 95  1  0
 37 96  1  0
 37 97  1  0
 38 98  1  0
 38 99  1  0
 39100  1  0
 39101  1  0
 40102  1  0
 40103  1  0
 40104  1  0
 41105  1  1
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 44110  1  0
 45111  1  0
 45112  1  0
 48113  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2S)-3-(dodecanoyloxy)-2-hydroxypropoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoate	HMDB
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2S)-3-(dodecanoyloxy)-2-hydroxypropoxy]-3-oxopropyl]sulphanyl}-5-hydroxyicosa-7,9,11,14-tetraenoate	HMDB
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2S)-3-(dodecanoyloxy)-2-hydroxypropoxy]-3-oxopropyl]sulphanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid	HMDB

Chemical Formula

C₃₈H₆₅NO₈S

Average Molecular Weight

696.0

Monoisotopic Molecular Weight

695.443089231

IUPAC Name

(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2S)-3-(dodecanoyloxy)-2-hydroxypropoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

Traditional Name

(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2S)-3-(dodecanoyloxy)-2-hydroxypropoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)[C@@H](N)CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCC)[C@@H](O)CCCC(O)=O

InChI Identifier

InChI=1S/C38H65NO8S/c1-3-5-7-9-11-13-14-15-17-18-20-22-26-35(34(41)25-24-27-36(42)43)48-31-33(39)38(45)47-30-32(40)29-46-37(44)28-23-21-19-16-12-10-8-6-4-2/h11,13,15,17-18,20,22,26,32-35,40-41H,3-10,12,14,16,19,21,23-25,27-31,39H2,1-2H3,(H,42,43)/b13-11-,17-15-,20-18+,26-22+/t32-,33-,34-,35+/m0/s1

InChI Key

OLECEQLIUPQNSW-VDCFIMDQSA-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-amino acid ester
Cysteine or derivatives
Diradylglycerol
Diacylglycerol
Alpha-amino acid or derivatives
1,3-acyl-sn-glycerol
Tricarboxylic acid or derivatives
Glycerolipid
Thia fatty acid
Hydroxy fatty acid
Fatty acid ester
Amino acid
Secondary alcohol
Carboxylic acid ester
Amino acid or derivatives
Dialkylthioether
Sulfenyl compound
Thioether
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0294684)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.57	ALOGPS
logP	6.13	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	4.15	ChemAxon
pKa (Strongest Basic)	7.03	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	156.38 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	199.83 m³·mol⁻¹	ChemAxon
Polarizability	83.97 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
AllCCS	[M+H]+	272.139	32859911
AllCCS	[M+H-H2O]+	271.761	32859911
AllCCS	[M+Na]+	272.538	32859911
AllCCS	[M+NH4]+	272.454	32859911
AllCCS	[M-H]-	255.389	32859911
AllCCS	[M+Na-2H]-	261.549	32859911
AllCCS	[M+HCOO]-	268.381	32859911
DeepCCS	[M+H]+	268.727	30932474
DeepCCS	[M-H]-	266.903	30932474
DeepCCS	[M-2H]-	300.144	30932474
DeepCCS	[M+Na]+	274.333	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(LTE4/0:0/12:0) 10V, Positive-QTOF	splash10-0ftb-0229008000-9849973c19da4c48d63f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(LTE4/0:0/12:0) 20V, Positive-QTOF	splash10-01p2-2903423000-6d5ce89a930c696b3e60	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(LTE4/0:0/12:0) 40V, Positive-QTOF	splash10-00n0-4900000000-81090197591fa269b187	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(LTE4/0:0/12:0) 10V, Negative-QTOF	splash10-0006-0001019000-bc43a65f3738f4b1c02a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(LTE4/0:0/12:0) 20V, Negative-QTOF	splash10-0f89-0319000000-32b328001871d7559fbe	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(LTE4/0:0/12:0) 40V, Negative-QTOF	splash10-0uea-1927000000-20edb7ad1e8e0c363aff	2021-10-21	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

157002791

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

Not Available

Only showing the first 10 proteins. There are 132 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Diacylglycerol kinase theta

General function:: Involved in diacylglycerol kinase activity
Specific function:: Phosphorylates diacylglycerol (DAG) to generate phosphatidic acid (PA). May regulate the activity of protein kinase C by controlling the balance between these two signaling lipids. Activated in the nucleus in response to alpha-thrombin and nerve growth factor. May be involved in cAMP- induced activation of NR5A1 and subsequent steroidogenic gene transcription by delivering PA as ligand for NR5A1. Acts synergistically with NR5A1 on CYP17 transcriptional activity
Gene Name:: DGKQ
Uniprot ID:: P52824
Molecular weight:: 101154.0

Enzyme Details

2. Pancreatic triacylglycerol lipase

General function:: Involved in catalytic activity
Specific function:: Not Available
Gene Name:: PNLIP
Uniprot ID:: P16233
Molecular weight:: 51156.48

Enzyme Details

3. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-1

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:: PLCB1
Uniprot ID:: Q9NQ66
Molecular weight:: 138565.805

Enzyme Details

4. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-4

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes. This form has a role in retina signal transduction.
Gene Name:: PLCB4
Uniprot ID:: Q15147
Molecular weight:: 136105.065

Enzyme Details

5. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-2

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:: PLCB2
Uniprot ID:: Q00722
Molecular weight:: 134023.21

Enzyme Details

6. Diacylglycerol kinase gamma

General function:: Involved in diacylglycerol kinase activity
Specific function:: Reverses the normal flow of glycerolipid biosynthesis by phosphorylating diacylglycerol back to phosphatidic acid
Gene Name:: DGKG
Uniprot ID:: P49619
Molecular weight:: 89095.3

Enzyme Details

7. Hepatic triacylglycerol lipase

General function:: Involved in catalytic activity
Specific function:: Hepatic lipase has the capacity to catalyze hydrolysis of phospholipids, mono-, di-, and triglycerides, and acyl-CoA thioesters. It is an important enzyme in HDL metabolism. Hepatic lipase binds heparin.
Gene Name:: LIPC
Uniprot ID:: P11150
Molecular weight:: 55914.1

Enzyme Details

8. Lysosomal acid lipase/cholesteryl ester hydrolase

General function:: Involved in lipid metabolic process
Specific function:: Crucial for the intracellular hydrolysis of cholesteryl esters and triglycerides that have been internalized via receptor-mediated endocytosis of lipoprotein particles. Important in mediating the effect of LDL (low density lipoprotein) uptake on suppression of hydroxymethylglutaryl-CoA reductase and activation of endogenous cellular cholesteryl ester formation.
Gene Name:: LIPA
Uniprot ID:: P38571
Molecular weight:: 45418.71

Enzyme Details

9. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-3

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:: PLCB3
Uniprot ID:: Q01970
Molecular weight:: 138797.725

Enzyme Details

10. Inactive pancreatic lipase-related protein 1

General function:: Involved in catalytic activity
Specific function:: May function as inhibitor of dietary triglyceride digestion. Lacks detectable lipase activity towards triglycerides, diglycerides, phosphatidylcholine, galactolipids or cholesterol esters (in vitro) (By similarity).
Gene Name:: PNLIPRP1
Uniprot ID:: P54315
Molecular weight:: Not Available

Transporters

Enzyme Details

1. Long-chain fatty acid transport protein 1

General function:: Lipid transport and metabolism
Specific function:: Involved in translocation of long-chain fatty acids (LFCA) across the plasma membrane. The LFCA import appears to be hormone-regulated in a tissue-specific manner. In adipocytes, but not myocytes, insulin induces a rapid translocation of FATP1 from intracellular compartments to the plasma membrane, paralleled by increased LFCA uptake. May act directly as a bona fide transporter, or alternatively, in a cytoplasmic or membrane- associated multimeric protein complex to trap and draw fatty acids towards accumulation. Plays a pivotal role in regulating available LFCA substrates from exogenous sources in tissues undergoing high levels of beta-oxidation or triglyceride synthesis. May be involved in regulation of cholesterol metabolism. Has acyl-CoA ligase activity for long-chain and very-long-chain fatty acids
Gene Name:: SLC27A1
Uniprot ID:: Q6PCB7
Molecular weight:: 71107.5

Only showing the first 10 proteins. There are 132 proteins in total.

Show all enzymes and transporters

Showing metabocard for DG(LTE4/0:0/12:0) (HMDB0294684)

MOL for HMDB0294684 (DG(LTE4/0:0/12:0))

3D MOL for HMDB0294684 (DG(LTE4/0:0/12:0))

3D SDF for HMDB0294684 (DG(LTE4/0:0/12:0))

3D-SDF for HMDB0294684 (DG(LTE4/0:0/12:0))

PDB for HMDB0294684 (DG(LTE4/0:0/12:0))

3D PDB for HMDB0294684 (DG(LTE4/0:0/12:0))

SMILES for HMDB0294684 (DG(LTE4/0:0/12:0))

INCHI for HMDB0294684 (DG(LTE4/0:0/12:0))

Structure for HMDB0294684 (DG(LTE4/0:0/12:0))

3D Structure for HMDB0294684 (DG(LTE4/0:0/12:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

Enzymes

Transporters