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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

2021-09-19 21:49:20 UTC

Update Date

2022-11-30 20:11:06 UTC

HMDB ID

HMDB0299209

Secondary Accession Numbers

None

Metabolite Identification

Common Name

DG(LTE4/i-16:0/0:0)

Description

(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2S)-3-hydroxy-2-[(14-methylpentadecanoyl)oxy]propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid belongs to the class of organic compounds known as leukotrienes. These are eicosanoids containing a hydroxyl group attached to the aliphatic chain of an arachidonic acid. Leukotrienes have four double bonds, three (and only three) of which are conjugated. Based on a literature review very few articles have been published on (5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2S)-3-hydroxy-2-[(14-methylpentadecanoyl)oxy]propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid.

Structure

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


  Mrv1652309192123492D          

 52 51  0  0  1  0            999 V2000
   18.9750   12.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2089   12.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0911   11.7377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5607   13.0646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6786   13.8812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7946   12.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1464   13.2687    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3804   12.9625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7321   13.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9661   13.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3179   13.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5518   13.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9036   13.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0196   12.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2536   12.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1357   11.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7839   11.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6661   10.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3143    9.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1964    8.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8446    8.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2625   12.1460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9107   11.6357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4964   11.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3786   11.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4946    9.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1429    9.3902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7286    9.5943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6232   12.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3893   12.6563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5071   13.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2732   13.7791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375   12.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8036   12.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9214   13.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4518   11.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2179   12.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8661   11.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6321   12.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2804   11.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0464   11.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6946   11.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4607   11.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1089   11.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8750   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5232   10.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2893   11.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9375   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7036   11.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8196    9.9005    0.0000 C   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
 32 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 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
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
M  END

HMDB0299209
     RDKit          3D
DG(LTE4/i-16:0/0:0)
125124  0  0  0  0  0  0  0  0999 V2000
  -14.4793   -1.3941    4.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6679   -0.3267    4.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5446    0.0795    3.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2232    0.5764    2.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2659    1.0345    1.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3392   -0.0280    1.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2932   -0.5086   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1146   -0.1052   -1.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6444    0.4602   -2.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4432    0.7700   -2.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2823    0.6183   -1.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0904    0.9657   -2.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8694    0.8417   -1.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7325    1.1831   -2.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4132    1.1247   -1.5641 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3322    2.4637   -0.3640 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7277    2.7025    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7348    3.1192   -0.6510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5918    2.0610   -1.6143 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579    3.6034   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200    4.6307    0.6431 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7989    3.0513   -0.4050 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    3.6773    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1717    2.8946   -0.2517 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2521    2.7534   -1.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248    2.0163   -2.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812    1.5754    0.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2344    1.2174    1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1187    2.1203    1.3650 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2945   -0.0994    1.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6875   -1.2235    0.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0026   -1.2341    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2266   -0.2441   -0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5731   -0.2415   -1.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7602    0.1933   -0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2026   -0.4398    0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5409    0.2120    0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0253   -0.3458    2.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3150   -1.8023    2.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3828   -2.2212    1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6895   -1.5060    1.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7037   -2.0040    0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2650   -1.7476   -0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9931   -1.2340    0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0162   -0.1608   -0.9211 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8836   -0.5843    0.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5109   -1.2244   -1.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3994   -1.7630   -2.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6272   -2.4768   -2.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3200   -3.6851   -1.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1705   -4.0681   -1.3090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3931   -4.4256   -1.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8593   -2.1779    4.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8369   -1.8559    3.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3277   -0.8837    3.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2610   -0.7314    5.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3145    0.5525    5.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8942    0.8442    4.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9642   -0.8542    3.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9993   -0.1101    2.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8202    1.4859    2.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7511    1.6080    0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6014    1.7956    2.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6274   -0.4694    1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5621   -1.3416   -0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0740    0.4386   -0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6371   -1.0990   -1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4259    0.6603   -3.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3107    1.1915   -3.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2165    0.2758   -0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0494    1.3436   -3.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8714    0.4707   -0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8048    1.5478   -3.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6575    1.2807   -2.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498    3.4707    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692    1.7393    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2633    3.9849   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1605    2.4593   -2.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8456    1.4148   -1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9793    4.7155   -0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8572    3.6299    1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0742    3.4620    0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1406    2.1452   -2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2668    3.7370   -2.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    1.0708   -1.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532   -0.0202    2.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -0.3071    2.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8869   -1.4937    0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6902   -2.1517    1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0198   -2.2688   -0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7942   -1.3591    0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5136   -0.5147   -1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9076    0.7978   -0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7433   -1.2485   -2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4556    0.4683   -2.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6804    0.2456   -1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6256    1.3181   -0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5428   -0.1779    1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2897   -1.5183    0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4098    1.3062    0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2458   -0.0111    0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8943    0.2389    2.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1832   -0.2012    2.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6098   -2.1021    3.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3707   -2.3549    2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5690   -3.3108    1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0409   -2.0828    0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5992   -0.4103    1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0653   -1.7159    2.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9144   -3.0808    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9572   -2.7208   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4729   -0.9791   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1707   -1.4378   -1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4321   -1.6282    1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6580   -0.1710    0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6536   -1.2060   -0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0793    0.1329   -0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6138   -0.7916   -2.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0801   -2.0274   -1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6535   -0.9934   -3.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7861   -2.5115   -3.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3880   -1.9084   -1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0683   -4.1272   -0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
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 52125  1  0
M  END


  Mrv1652309192123492D          

 52 51  0  0  1  0            999 V2000
   18.9750   12.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2089   12.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0911   11.7377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5607   13.0646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6786   13.8812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7946   12.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1464   13.2687    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3804   12.9625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7321   13.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9661   13.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3179   13.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5518   13.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9036   13.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0196   12.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2536   12.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1357   11.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7839   11.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3143    9.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1964    8.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8446    8.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2625   12.1460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9107   11.6357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4964   11.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3786   11.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4946    9.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1429    9.3902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7286    9.5943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6232   12.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3893   12.6563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5071   13.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2732   13.7791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375   12.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8036   12.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9214   13.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4518   11.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2179   12.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8661   11.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6321   12.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2804   11.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0464   11.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6946   11.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4607   11.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1089   11.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8750   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5232   10.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2893   11.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9375   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7036   11.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8196    9.9005    0.0000 C   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
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 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
 32 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 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
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0299209

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC(C)C)[C@@H](O)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H73NO8S/c1-4-5-6-7-8-9-10-11-15-18-21-24-29-39(38(45)28-26-30-40(46)47)52-34-37(43)42(49)50-33-36(32-44)51-41(48)31-25-22-19-16-13-12-14-17-20-23-27-35(2)3/h8-9,11,15,18,21,24,29,35-39,44-45H,4-7,10,12-14,16-17,19-20,22-23,25-28,30-34,43H2,1-3H3,(H,46,47)/b9-8-,15-11-,21-18+,29-24+/t36-,37-,38-,39+/m0/s1

> <INCHI_KEY>
OTKKPBCQPDWSTM-GNAFZWKGSA-N

> <FORMULA>
C42H73NO8S

> <MOLECULAR_WEIGHT>
752.11

> <EXACT_MASS>
751.505689489

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
92.0081394155979

> <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-hydroxy-2-[(14-methylpentadecanoyl)oxy]propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
7.749810664297646

> <ALOGPS_LOGS>
-6.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.26559486561339

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1509932517597905

> <JCHEM_PKA_STRONGEST_BASIC>
7.029348023642518

> <JCHEM_POLAR_SURFACE_AREA>
156.38

> <JCHEM_REFRACTIVITY>
218.18260000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0299209
     RDKit          3D
DG(LTE4/i-16:0/0:0)
125124  0  0  0  0  0  0  0  0999 V2000
  -14.4793   -1.3941    4.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6679   -0.3267    4.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5446    0.0795    3.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2232    0.5764    2.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2659    1.0345    1.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3392   -0.0280    1.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2932   -0.5086   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1146   -0.1052   -1.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6444    0.4602   -2.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4432    0.7700   -2.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2823    0.6183   -1.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0904    0.9657   -2.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8694    0.8417   -1.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7325    1.1831   -2.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4132    1.1247   -1.5641 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3322    2.4637   -0.3640 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7277    2.7025    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7348    3.1192   -0.6510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5918    2.0610   -1.6143 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579    3.6034   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200    4.6307    0.6431 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7989    3.0513   -0.4050 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    3.6773    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1717    2.8946   -0.2517 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2521    2.7534   -1.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248    2.0163   -2.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812    1.5754    0.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2344    1.2174    1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1187    2.1203    1.3650 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2945   -0.0994    1.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6875   -1.2235    0.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0026   -1.2341    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2266   -0.2441   -0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5731   -0.2415   -1.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7602    0.1933   -0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2026   -0.4398    0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5409    0.2120    0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0253   -0.3458    2.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3150   -1.8023    2.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3828   -2.2212    1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6895   -1.5060    1.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7037   -2.0040    0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2650   -1.7476   -0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9931   -1.2340    0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0162   -0.1608   -0.9211 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8836   -0.5843    0.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5109   -1.2244   -1.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3994   -1.7630   -2.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6272   -2.4768   -2.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3200   -3.6851   -1.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1705   -4.0681   -1.3090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3931   -4.4256   -1.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8593   -2.1779    4.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8369   -1.8559    3.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3277   -0.8837    3.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2610   -0.7314    5.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3145    0.5525    5.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8942    0.8442    4.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9642   -0.8542    3.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9993   -0.1101    2.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8202    1.4859    2.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7511    1.6080    0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6014    1.7956    2.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6274   -0.4694    1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5621   -1.3416   -0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0740    0.4386   -0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6371   -1.0990   -1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4259    0.6603   -3.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3107    1.1915   -3.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2165    0.2758   -0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0494    1.3436   -3.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8714    0.4707   -0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8048    1.5478   -3.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6575    1.2807   -2.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498    3.4707    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692    1.7393    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2633    3.9849   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1605    2.4593   -2.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8456    1.4148   -1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9793    4.7155   -0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8572    3.6299    1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0742    3.4620    0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1406    2.1452   -2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2668    3.7370   -2.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    1.0708   -1.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532   -0.0202    2.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -0.3071    2.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8869   -1.4937    0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6902   -2.1517    1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0198   -2.2688   -0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7942   -1.3591    0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5136   -0.5147   -1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9076    0.7978   -0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7433   -1.2485   -2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4556    0.4683   -2.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6804    0.2456   -1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6256    1.3181   -0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5428   -0.1779    1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2897   -1.5183    0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4098    1.3062    0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2458   -0.0111    0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8943    0.2389    2.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1832   -0.2012    2.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6098   -2.1021    3.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3707   -2.3549    2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5690   -3.3108    1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0409   -2.0828    0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5992   -0.4103    1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0653   -1.7159    2.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9144   -3.0808    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9572   -2.7208   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4729   -0.9791   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1707   -1.4378   -1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4321   -1.6282    1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6580   -0.1710    0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6536   -1.2060   -0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0793    0.1329   -0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4953   -1.4500    0.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6138   -0.7916   -2.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0801   -2.0274   -1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6535   -0.9934   -3.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7861   -2.5115   -3.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3880   -1.9084   -1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1070   -2.8793   -3.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0683   -4.1272   -0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

HEADER    PROTEIN                                 19-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-SEP-21         0                                  
HETATM    1  O   UNK     0      35.420  24.006   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      33.990  23.435   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      33.770  21.910   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      32.780  24.387   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      33.000  25.911   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      31.350  23.816   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0      30.140  24.768   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0      28.710  24.197   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.500  25.149   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.070  24.578   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.860  25.530   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.430  24.959   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.220  25.911   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.790  25.340   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.570  23.816   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.140  23.244   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.920  21.720   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.130  20.767   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.910  19.243   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.120  18.290   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.900  16.766   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.110  15.814   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      28.490  22.673   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      29.700  21.720   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      27.060  22.101   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      26.840  20.577   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.410  20.005   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.190  18.481   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      26.400  17.528   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      23.760  17.909   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      36.630  23.054   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      38.060  23.625   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      38.280  25.149   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      39.710  25.721   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      39.270  22.673   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      40.700  23.244   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      40.920  24.768   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      41.910  22.291   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      43.340  22.863   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      44.550  21.910   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      45.980  22.482   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      47.190  21.529   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      48.620  22.101   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      49.830  21.148   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      51.260  21.720   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      52.470  20.767   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      53.900  21.339   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      55.110  20.386   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      56.540  20.958   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      57.750  20.005   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      59.180  20.577   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      57.530  18.481   0.000  0.00  0.00           C+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   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   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   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  102    0
END

COMPND    HMDB0299209
HETATM    1  C1  UNL     1     -14.479  -1.394   4.153  1.00  0.00           C  
HETATM    2  C2  UNL     1     -13.668  -0.327   4.879  1.00  0.00           C  
HETATM    3  C3  UNL     1     -12.545   0.080   3.914  1.00  0.00           C  
HETATM    4  C4  UNL     1     -13.223   0.576   2.681  1.00  0.00           C  
HETATM    5  C5  UNL     1     -12.266   1.035   1.595  1.00  0.00           C  
HETATM    6  C6  UNL     1     -11.339  -0.028   1.172  1.00  0.00           C  
HETATM    7  C7  UNL     1     -11.293  -0.509  -0.037  1.00  0.00           C  
HETATM    8  C8  UNL     1     -12.115  -0.105  -1.142  1.00  0.00           C  
HETATM    9  C9  UNL     1     -11.644   0.460  -2.363  1.00  0.00           C  
HETATM   10  C10 UNL     1     -10.443   0.770  -2.697  1.00  0.00           C  
HETATM   11  C11 UNL     1      -9.282   0.618  -1.882  1.00  0.00           C  
HETATM   12  C12 UNL     1      -8.090   0.966  -2.402  1.00  0.00           C  
HETATM   13  C13 UNL     1      -6.869   0.842  -1.633  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.733   1.183  -2.196  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.413   1.125  -1.564  1.00  0.00           C  
HETATM   16  S1  UNL     1      -4.332   2.464  -0.364  1.00  0.00           S  
HETATM   17  C16 UNL     1      -2.728   2.702   0.400  1.00  0.00           C  
HETATM   18  C17 UNL     1      -1.735   3.119  -0.651  1.00  0.00           C  
HETATM   19  N1  UNL     1      -1.592   2.061  -1.614  1.00  0.00           N  
HETATM   20  C18 UNL     1      -0.458   3.603  -0.134  1.00  0.00           C  
HETATM   21  O1  UNL     1      -0.420   4.631   0.643  1.00  0.00           O  
HETATM   22  O2  UNL     1       0.799   3.051  -0.405  1.00  0.00           O  
HETATM   23  C19 UNL     1       1.963   3.677   0.159  1.00  0.00           C  
HETATM   24  C20 UNL     1       3.172   2.895  -0.252  1.00  0.00           C  
HETATM   25  C21 UNL     1       3.252   2.753  -1.761  1.00  0.00           C  
HETATM   26  O3  UNL     1       2.125   2.016  -2.163  1.00  0.00           O  
HETATM   27  O4  UNL     1       3.181   1.575   0.298  1.00  0.00           O  
HETATM   28  C22 UNL     1       4.234   1.217   1.151  1.00  0.00           C  
HETATM   29  O5  UNL     1       5.119   2.120   1.365  1.00  0.00           O  
HETATM   30  C23 UNL     1       4.295  -0.099   1.745  1.00  0.00           C  
HETATM   31  C24 UNL     1       4.688  -1.223   0.896  1.00  0.00           C  
HETATM   32  C25 UNL     1       6.003  -1.234   0.208  1.00  0.00           C  
HETATM   33  C26 UNL     1       6.227  -0.244  -0.868  1.00  0.00           C  
HETATM   34  C27 UNL     1       7.573  -0.241  -1.509  1.00  0.00           C  
HETATM   35  C28 UNL     1       8.760   0.193  -0.786  1.00  0.00           C  
HETATM   36  C29 UNL     1       9.203  -0.440   0.473  1.00  0.00           C  
HETATM   37  C30 UNL     1      10.541   0.212   0.927  1.00  0.00           C  
HETATM   38  C31 UNL     1      11.025  -0.346   2.220  1.00  0.00           C  
HETATM   39  C32 UNL     1      11.315  -1.802   2.200  1.00  0.00           C  
HETATM   40  C33 UNL     1      12.383  -2.221   1.216  1.00  0.00           C  
HETATM   41  C34 UNL     1      13.689  -1.506   1.486  1.00  0.00           C  
HETATM   42  C35 UNL     1      14.704  -2.004   0.478  1.00  0.00           C  
HETATM   43  C36 UNL     1      14.265  -1.748  -0.958  1.00  0.00           C  
HETATM   44  C37 UNL     1      15.993  -1.234   0.742  1.00  0.00           C  
HETATM   45  C38 UNL     1      -4.016  -0.161  -0.921  1.00  0.00           C  
HETATM   46  O6  UNL     1      -4.884  -0.584   0.089  1.00  0.00           O  
HETATM   47  C39 UNL     1      -3.511  -1.224  -1.821  1.00  0.00           C  
HETATM   48  C40 UNL     1      -4.399  -1.763  -2.863  1.00  0.00           C  
HETATM   49  C41 UNL     1      -5.627  -2.477  -2.427  1.00  0.00           C  
HETATM   50  C42 UNL     1      -5.320  -3.685  -1.602  1.00  0.00           C  
HETATM   51  O7  UNL     1      -4.171  -4.068  -1.309  1.00  0.00           O  
HETATM   52  O8  UNL     1      -6.393  -4.426  -1.132  1.00  0.00           O  
HETATM   53  H1  UNL     1     -14.859  -2.178   4.843  1.00  0.00           H  
HETATM   54  H2  UNL     1     -13.837  -1.856   3.378  1.00  0.00           H  
HETATM   55  H3  UNL     1     -15.328  -0.884   3.606  1.00  0.00           H  
HETATM   56  H4  UNL     1     -13.261  -0.731   5.835  1.00  0.00           H  
HETATM   57  H5  UNL     1     -14.315   0.553   5.004  1.00  0.00           H  
HETATM   58  H6  UNL     1     -11.894   0.844   4.332  1.00  0.00           H  
HETATM   59  H7  UNL     1     -11.964  -0.854   3.754  1.00  0.00           H  
HETATM   60  H8  UNL     1     -13.999  -0.110   2.283  1.00  0.00           H  
HETATM   61  H9  UNL     1     -13.820   1.486   2.999  1.00  0.00           H  
HETATM   62  H10 UNL     1     -12.751   1.608   0.815  1.00  0.00           H  
HETATM   63  H11 UNL     1     -11.601   1.796   2.116  1.00  0.00           H  
HETATM   64  H12 UNL     1     -10.627  -0.469   1.910  1.00  0.00           H  
HETATM   65  H13 UNL     1     -10.562  -1.342  -0.193  1.00  0.00           H  
HETATM   66  H14 UNL     1     -13.074   0.439  -0.784  1.00  0.00           H  
HETATM   67  H15 UNL     1     -12.637  -1.099  -1.476  1.00  0.00           H  
HETATM   68  H16 UNL     1     -12.426   0.660  -3.139  1.00  0.00           H  
HETATM   69  H17 UNL     1     -10.311   1.191  -3.707  1.00  0.00           H  
HETATM   70  H18 UNL     1      -9.216   0.276  -0.874  1.00  0.00           H  
HETATM   71  H19 UNL     1      -8.049   1.344  -3.407  1.00  0.00           H  
HETATM   72  H20 UNL     1      -6.871   0.471  -0.595  1.00  0.00           H  
HETATM   73  H21 UNL     1      -5.805   1.548  -3.242  1.00  0.00           H  
HETATM   74  H22 UNL     1      -3.658   1.281  -2.395  1.00  0.00           H  
HETATM   75  H23 UNL     1      -2.850   3.471   1.195  1.00  0.00           H  
HETATM   76  H24 UNL     1      -2.369   1.739   0.871  1.00  0.00           H  
HETATM   77  H25 UNL     1      -2.263   3.985  -1.213  1.00  0.00           H  
HETATM   78  H26 UNL     1      -1.161   2.459  -2.477  1.00  0.00           H  
HETATM   79  H27 UNL     1      -0.846   1.415  -1.227  1.00  0.00           H  
HETATM   80  H28 UNL     1       1.979   4.715  -0.203  1.00  0.00           H  
HETATM   81  H29 UNL     1       1.857   3.630   1.278  1.00  0.00           H  
HETATM   82  H30 UNL     1       4.074   3.462   0.086  1.00  0.00           H  
HETATM   83  H31 UNL     1       4.141   2.145  -2.046  1.00  0.00           H  
HETATM   84  H32 UNL     1       3.267   3.737  -2.263  1.00  0.00           H  
HETATM   85  H33 UNL     1       2.208   1.071  -1.878  1.00  0.00           H  
HETATM   86  H34 UNL     1       4.953  -0.020   2.670  1.00  0.00           H  
HETATM   87  H35 UNL     1       3.232  -0.307   2.136  1.00  0.00           H  
HETATM   88  H36 UNL     1       3.887  -1.494   0.145  1.00  0.00           H  
HETATM   89  H37 UNL     1       4.690  -2.152   1.566  1.00  0.00           H  
HETATM   90  H38 UNL     1       6.020  -2.269  -0.328  1.00  0.00           H  
HETATM   91  H39 UNL     1       6.794  -1.359   0.948  1.00  0.00           H  
HETATM   92  H40 UNL     1       5.514  -0.515  -1.744  1.00  0.00           H  
HETATM   93  H41 UNL     1       5.908   0.798  -0.658  1.00  0.00           H  
HETATM   94  H42 UNL     1       7.743  -1.249  -2.047  1.00  0.00           H  
HETATM   95  H43 UNL     1       7.456   0.468  -2.412  1.00  0.00           H  
HETATM   96  H44 UNL     1       9.680   0.246  -1.480  1.00  0.00           H  
HETATM   97  H45 UNL     1       8.626   1.318  -0.577  1.00  0.00           H  
HETATM   98  H46 UNL     1       8.543  -0.178   1.352  1.00  0.00           H  
HETATM   99  H47 UNL     1       9.290  -1.518   0.378  1.00  0.00           H  
HETATM  100  H48 UNL     1      10.410   1.306   1.000  1.00  0.00           H  
HETATM  101  H49 UNL     1      11.246  -0.011   0.077  1.00  0.00           H  
HETATM  102  H50 UNL     1      11.894   0.239   2.603  1.00  0.00           H  
HETATM  103  H51 UNL     1      10.183  -0.201   2.959  1.00  0.00           H  
HETATM  104  H52 UNL     1      11.610  -2.102   3.245  1.00  0.00           H  
HETATM  105  H53 UNL     1      10.371  -2.355   2.002  1.00  0.00           H  
HETATM  106  H54 UNL     1      12.569  -3.311   1.407  1.00  0.00           H  
HETATM  107  H55 UNL     1      12.041  -2.083   0.195  1.00  0.00           H  
HETATM  108  H56 UNL     1      13.599  -0.410   1.309  1.00  0.00           H  
HETATM  109  H57 UNL     1      14.065  -1.716   2.486  1.00  0.00           H  
HETATM  110  H58 UNL     1      14.914  -3.081   0.605  1.00  0.00           H  
HETATM  111  H59 UNL     1      13.957  -2.721  -1.452  1.00  0.00           H  
HETATM  112  H60 UNL     1      13.473  -0.979  -1.033  1.00  0.00           H  
HETATM  113  H61 UNL     1      15.171  -1.438  -1.518  1.00  0.00           H  
HETATM  114  H62 UNL     1      16.432  -1.628   1.661  1.00  0.00           H  
HETATM  115  H63 UNL     1      15.658  -0.171   0.926  1.00  0.00           H  
HETATM  116  H64 UNL     1      16.654  -1.206  -0.137  1.00  0.00           H  
HETATM  117  H65 UNL     1      -3.079   0.133  -0.301  1.00  0.00           H  
HETATM  118  H66 UNL     1      -4.495  -1.450   0.420  1.00  0.00           H  
HETATM  119  H67 UNL     1      -2.614  -0.792  -2.348  1.00  0.00           H  
HETATM  120  H68 UNL     1      -3.080  -2.027  -1.190  1.00  0.00           H  
HETATM  121  H69 UNL     1      -4.653  -0.993  -3.626  1.00  0.00           H  
HETATM  122  H70 UNL     1      -3.786  -2.511  -3.450  1.00  0.00           H  
HETATM  123  H71 UNL     1      -6.388  -1.908  -1.909  1.00  0.00           H  
HETATM  124  H72 UNL     1      -6.107  -2.879  -3.364  1.00  0.00           H  
HETATM  125  H73 UNL     1      -7.068  -4.127  -0.453  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3   56   57
CONECT    3    4   58   59
CONECT    4    5   60   61
CONECT    5    6   62   63
CONECT    6    7    7   64
CONECT    7    8   65
CONECT    8    9   66   67
CONECT    9   10   10   68
CONECT   10   11   69
CONECT   11   12   12   70
CONECT   12   13   71
CONECT   13   14   14   72
CONECT   14   15   73
CONECT   15   16   45   74
CONECT   16   17
CONECT   17   18   75   76
CONECT   18   19   20   77
CONECT   19   78   79
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   80   81
CONECT   24   25   27   82
CONECT   25   26   83   84
CONECT   26   85
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31   86   87
CONECT   31   32   88   89
CONECT   32   33   90   91
CONECT   33   34   92   93
CONECT   34   35   94   95
CONECT   35   36   96   97
CONECT   36   37   98   99
CONECT   37   38  100  101
CONECT   38   39  102  103
CONECT   39   40  104  105
CONECT   40   41  106  107
CONECT   41   42  108  109
CONECT   42   43   44  110
CONECT   43  111  112  113
CONECT   44  114  115  116
CONECT   45   46   47  117
CONECT   46  118
CONECT   47   48  119  120
CONECT   48   49  121  122
CONECT   49   50  123  124
CONECT   50   51   51   52
CONECT   52  125
END

HMDB0299209
     RDKit          3D
DG(LTE4/i-16:0/0:0)
125124  0  0  0  0  0  0  0  0999 V2000
  -14.4793   -1.3941    4.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6679   -0.3267    4.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5446    0.0795    3.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2232    0.5764    2.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2659    1.0345    1.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3392   -0.0280    1.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2932   -0.5086   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1146   -0.1052   -1.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6444    0.4602   -2.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4432    0.7700   -2.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2823    0.6183   -1.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0904    0.9657   -2.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8694    0.8417   -1.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7325    1.1831   -2.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4132    1.1247   -1.5641 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3322    2.4637   -0.3640 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7277    2.7025    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7348    3.1192   -0.6510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5918    2.0610   -1.6143 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579    3.6034   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200    4.6307    0.6431 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7989    3.0513   -0.4050 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    3.6773    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1717    2.8946   -0.2517 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2521    2.7534   -1.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248    2.0163   -2.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812    1.5754    0.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2344    1.2174    1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1187    2.1203    1.3650 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2945   -0.0994    1.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6875   -1.2235    0.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0026   -1.2341    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2266   -0.2441   -0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5731   -0.2415   -1.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7602    0.1933   -0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2026   -0.4398    0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5409    0.2120    0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0253   -0.3458    2.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3150   -1.8023    2.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3828   -2.2212    1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6895   -1.5060    1.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7037   -2.0040    0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2650   -1.7476   -0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9931   -1.2340    0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0162   -0.1608   -0.9211 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8836   -0.5843    0.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5109   -1.2244   -1.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3994   -1.7630   -2.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6272   -2.4768   -2.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3200   -3.6851   -1.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1705   -4.0681   -1.3090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3931   -4.4256   -1.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8593   -2.1779    4.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8369   -1.8559    3.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3277   -0.8837    3.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2610   -0.7314    5.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3145    0.5525    5.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8942    0.8442    4.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9642   -0.8542    3.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9993   -0.1101    2.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8202    1.4859    2.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7511    1.6080    0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6014    1.7956    2.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6274   -0.4694    1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5621   -1.3416   -0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0740    0.4386   -0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6371   -1.0990   -1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4259    0.6603   -3.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3107    1.1915   -3.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2165    0.2758   -0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0494    1.3436   -3.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8714    0.4707   -0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8048    1.5478   -3.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6575    1.2807   -2.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498    3.4707    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692    1.7393    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2633    3.9849   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1605    2.4593   -2.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8456    1.4148   -1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9793    4.7155   -0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8572    3.6299    1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0742    3.4620    0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1406    2.1452   -2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2668    3.7370   -2.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    1.0708   -1.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532   -0.0202    2.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -0.3071    2.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8869   -1.4937    0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6902   -2.1517    1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0198   -2.2688   -0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7942   -1.3591    0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5136   -0.5147   -1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9076    0.7978   -0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7433   -1.2485   -2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4556    0.4683   -2.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6804    0.2456   -1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6256    1.3181   -0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5428   -0.1779    1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2897   -1.5183    0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4098    1.3062    0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2458   -0.0111    0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8943    0.2389    2.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1832   -0.2012    2.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6098   -2.1021    3.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3707   -2.3549    2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5690   -3.3108    1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0409   -2.0828    0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5992   -0.4103    1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0653   -1.7159    2.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9144   -3.0808    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9572   -2.7208   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4729   -0.9791   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1707   -1.4378   -1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4321   -1.6282    1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6580   -0.1710    0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6536   -1.2060   -0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0793    0.1329   -0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4953   -1.4500    0.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6138   -0.7916   -2.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0801   -2.0274   -1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6535   -0.9934   -3.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7861   -2.5115   -3.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3880   -1.9084   -1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1070   -2.8793   -3.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0683   -4.1272   -0.4534 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
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 14 15  1  0
 15 16  1  0
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 17 18  1  0
 18 19  1  0
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 20 22  1  0
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 15 45  1  0
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 49124  1  0
 52125  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-hydroxy-2-[(14-methylpentadecanoyl)oxy]propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoate	Generator
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2S)-3-hydroxy-2-[(14-methylpentadecanoyl)oxy]propoxy]-3-oxopropyl]sulphanyl}-5-hydroxyicosa-7,9,11,14-tetraenoate	Generator
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2S)-3-hydroxy-2-[(14-methylpentadecanoyl)oxy]propoxy]-3-oxopropyl]sulphanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid	Generator

Chemical Formula

C₄₂H₇₃NO₈S

Average Molecular Weight

752.11

Monoisotopic Molecular Weight

751.505689489

IUPAC Name

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

CAS Registry Number

Not Available

SMILES

CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC(C)C)[C@@H](O)CCCC(O)=O

InChI Identifier

InChI=1S/C42H73NO8S/c1-4-5-6-7-8-9-10-11-15-18-21-24-29-39(38(45)28-26-30-40(46)47)52-34-37(43)42(49)50-33-36(32-44)51-41(48)31-25-22-19-16-13-12-14-17-20-23-27-35(2)3/h8-9,11,15,18,21,24,29,35-39,44-45H,4-7,10,12-14,16-17,19-20,22-23,25-28,30-34,43H2,1-3H3,(H,46,47)/b9-8-,15-11-,21-18+,29-24+/t36-,37-,38-,39+/m0/s1

InChI Key

OTKKPBCQPDWSTM-GNAFZWKGSA-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
1,2-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
Primary alcohol
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: HMDB0299209)

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	4.26	ALOGPS
logP	7.75	ChemAxon
logS	-6.7	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	37	ChemAxon
Refractivity	218.18 m³·mol⁻¹	ChemAxon
Polarizability	92.01 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]+	283.617	32859911
AllCCS	[M+H-H2O]+	283.461	32859911
AllCCS	[M+Na]+	283.753	32859911
AllCCS	[M+NH4]+	283.728	32859911
AllCCS	[M-H]-	261.747	32859911
AllCCS	[M+Na-2H]-	268.587	32859911
AllCCS	[M+HCOO]-	276.13	32859911
DeepCCS	[M+H]+	278.251	30932474
DeepCCS	[M-H]-	276.426	30932474
DeepCCS	[M-2H]-	309.667	30932474
DeepCCS	[M+Na]+	283.857	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	28.6207 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.23 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	5155.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	302.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	304.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	201.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	856.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1444.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	965.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	237.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2859.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1066.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2822.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	981.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	704.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	160.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	240.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	10.3 seconds	40023050

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/i-16:0/0:0) 10V, Positive-QTOF	splash10-00di-0000000900-a37c709f8491379f372c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(LTE4/i-16:0/0:0) 20V, Positive-QTOF	splash10-00di-0000000900-a37c709f8491379f372c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(LTE4/i-16:0/0:0) 40V, Positive-QTOF	splash10-0150-0009190100-78c06d5f45af9bc3502b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(LTE4/i-16:0/0:0) 10V, Positive-QTOF	splash10-014i-0000000900-076c1238d1be4507243e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(LTE4/i-16:0/0:0) 20V, Positive-QTOF	splash10-03eb-0008800900-7ed36b8c63ff3ddf0d67	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(LTE4/i-16:0/0:0) 40V, Positive-QTOF	splash10-03xt-0008800900-5e2bda1633ef7227c51c	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

157007316

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/i-16:0/0:0) (HMDB0299209)

MOL for HMDB0299209 (DG(LTE4/i-16:0/0:0))

3D MOL for HMDB0299209 (DG(LTE4/i-16:0/0:0))

3D SDF for HMDB0299209 (DG(LTE4/i-16:0/0:0))

3D-SDF for HMDB0299209 (DG(LTE4/i-16:0/0:0))

PDB for HMDB0299209 (DG(LTE4/i-16:0/0:0))

3D PDB for HMDB0299209 (DG(LTE4/i-16:0/0:0))

SMILES for HMDB0299209 (DG(LTE4/i-16:0/0:0))

INCHI for HMDB0299209 (DG(LTE4/i-16:0/0:0))

Structure for HMDB0299209 (DG(LTE4/i-16:0/0:0))

3D Structure for HMDB0299209 (DG(LTE4/i-16:0/0:0))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

Enzymes

Transporters