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Record Information

Version

5.0

Status

Predicted

Creation Date

2013-05-06 17:37:59 UTC

Update Date

2023-07-07 22:43:02 UTC

HMDB ID

HMDB0060059

Secondary Accession Numbers

HMDB60059

Metabolite Identification

Common Name

CE(17:0)

Description

CE(17:0) is a cholesterol fatty acid ester or simply a cholesterol ester (CE). Cholesterol esters are cholesterol molecules with long-chain fatty acids linked to the hydroxyl group. They are much less polar than free cholesterol and appear to be the preferred form for transport in plasma and for storage. Cholesterol esters do not contribute to membranes but are packed into intracellular lipid particles or lipoprotein particles. Because of the mechanism of synthesis, plasma cholesterol esters tend to contain relatively high proportions of C18 fatty acids. Cholesterol esters are major constituents of the adrenal glands and they also accumulate in the fatty lesions of atherosclerotic plaques. Cholesterol esters are also major constituents of the lipoprotein particles carried in blood (HDL, LDL, VLDL). The cholesterol esters in high-density lipoproteins (HDL) are synthesized largely by transfer of fatty acids to cholesterol from position sn-2 (or C-2) of phosphatidylcholine catalyzed by the enzyme lecithin cholesterol acyl transferase (LCAT). The enzyme also promotes the transfer of cholesterol from cells to HDL. As cholesterol esters accumulate in the lipoprotein core, cholesterol is removed from its surface thus promoting the flow of cholesterol from cell membranes into HDL. This in turn leads to morphological changes in HDL, which grow and become spherical. Subsequently, cholesterol esters are transferred to the other lipoprotein fractions LDL and VLDL, a reaction catalyzed by cholesteryl ester transfer protein. Another enzyme, acyl-CoA:cholesterol acyltransferase (ACAT) synthesizes cholesterol esters from CoA esters of fatty acids and cholesterol. Cholesterol ester hydrolases liberate cholesterol and free fatty acids when required for membrane and lipoprotein formation, and they also provide cholesterol for hormone synthesis in adrenal cells.

Structure

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


  Mrv0541 06301311392D          

 49 52  0  0  0  0            999 V2000
   15.4583    6.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4583    5.5669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1813    5.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9043    5.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9043    6.4018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1813    6.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6273    5.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3503    5.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3503    6.4018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6273    6.8192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0733    6.8192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0733    7.6540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3503    8.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6273    7.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7963    8.8964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5108    9.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0818    9.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5108   10.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2252   10.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2252   11.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9397   11.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5108   11.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7207    5.1505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9982    5.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9982    6.4017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3487    5.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6994    5.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0500    5.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4005    5.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7513    5.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1016    5.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4522    5.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8029    5.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1535    5.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5040    5.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8546    5.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2051    5.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5559    5.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9066    5.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9043    7.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0733    8.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3503    7.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6545    6.0380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1005    6.0637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5193    6.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5193    7.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7963    8.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1920    5.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4776    5.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  6  0  0  0
 16 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
 20 22  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  2  0  0  0  0
 26 24  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
  2 23  1  1  0  0  0
  5 40  1  1  0  0  0
 12 41  1  1  0  0  0
  9 42  1  1  0  0  0
 10 43  1  6  0  0  0
 11 44  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 12  1  0  0  0  0
 11 45  1  0  0  0  0
 15 47  1  0  0  0  0
 39 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END

HMDB0060059
     RDKit          3D
CE(17:0)
124127  0  0  0  0  0  0  0  0999 V2000
   14.3487   -0.8638   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3438   -2.3044    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0656   -2.8108    0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8479   -2.6955   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3203   -1.3530   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825   -0.5915    0.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3781    0.7598    0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9283    1.5637    1.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4229    2.9181    1.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2411    2.9190    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0325    2.1955    1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9395    2.2653    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6542    1.6262    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7382    0.1537    0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2397   -0.6335   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3706   -0.4954   -1.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9877   -0.9499   -1.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6119   -2.1410   -1.6147 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999   -0.0086   -1.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528   -0.3369   -1.0734 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2565   -0.0538    0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1916   -0.3935    0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1126    0.3527   -0.3507 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9174    1.8273   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6510    0.0298   -1.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585   -0.5003   -2.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8864   -0.8415   -2.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4162   -0.0410   -1.2532 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5163   -0.0838   -0.0379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1567    0.8369    0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5416    0.3694    1.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4664    0.2668    0.1982 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7796    1.5583   -0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6596   -0.6347    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7746   -0.0729    1.1809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3575    0.3843    2.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8981   -1.0214    1.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6830   -1.6463    0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4345   -0.7993   -0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4666    0.0881    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4978   -0.7386    0.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2015    0.8572   -0.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0498   -0.7329   -1.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7176   -0.8476   -1.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7202   -0.6145   -0.8072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2490    0.3077   -2.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2396   -0.7267   -1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4097   -0.4661    0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6760   -0.2425    0.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1464   -2.5501    1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6041   -2.8981   -0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9469   -2.2886    1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1642   -3.9035    1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9968   -3.3244    0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0549   -3.2110   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3438   -1.5196   -0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9177   -0.7402   -1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6691   -0.5110    1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0290   -1.1851    1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1342    1.2719   -0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4826    0.6186   -0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8293    1.7068    2.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1795    1.0235    2.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1991    3.5555    0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0950    3.4147    2.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9662    3.9859    0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4820    2.5108   -0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3752    1.1268    1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8409    2.6852    1.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3193    1.8477   -0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7161    3.3411   -0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1819    2.1128    1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9404    1.7570   -0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282   -0.0962    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7000   -0.1930    0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2722   -0.4050   -0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2201   -1.7140   -0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290   -1.1554   -2.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968    0.5242   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5722   -1.4508   -1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8620   -0.7210    1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390    0.9675    0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4147   -0.0491    1.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3080   -1.4887    0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6667    2.4611   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748    1.9055    1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9056    2.1243   -0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0493   -0.7213   -3.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0223   -1.9386   -2.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4718   -0.5648   -3.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4748    1.0168   -1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5658   -1.1099    0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2513    1.8735    0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5440    0.8384    1.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5092   -0.6052    1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8812    1.1275    2.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1266    2.3993   -0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5368    1.5358   -1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8500    1.8522   -0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3285   -1.5960    0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1943    0.8104    0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1275    1.4615    2.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2490    0.2740    3.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5911   -0.2880    2.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3822   -1.8792    2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5319   -0.5883    2.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5232   -2.2130    1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1753   -2.4690   -0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0442   -1.5095   -1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8691   -0.2037   -1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0170    0.8420    0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 06301311392D          

 49 52  0  0  0  0            999 V2000
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   18.3503    6.4018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   19.0733    6.8192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   19.0818    9.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5108   10.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2252   10.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2252   11.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9397   11.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7207    5.1505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9982    5.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9982    6.4017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 39 48  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0060059

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CCC([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OC(=O)CCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C44H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-42(45)46-37-29-31-43(5)36(33-37)25-26-38-40-28-27-39(35(4)23-21-22-34(2)3)44(40,6)32-30-41(38)43/h25,34-35,37-41H,7-24,26-33H2,1-6H3/t35-,37+,38+,39?,40+,41+,43+,44-/m1/s1

> <INCHI_KEY>
PPQNZVDOBYGOLY-QEXSOPRKSA-N

> <FORMULA>
C44H78O2

> <MOLECULAR_WEIGHT>
639.0889

> <EXACT_MASS>
638.60018174

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
85.4656840572343

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,10S,11S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl heptadecanoate

> <ALOGPS_LOGP>
10.68

> <JCHEM_LOGP>
14.478511598

> <ALOGPS_LOGS>
-7.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0421985486871135

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
198.80890000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.00e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17:0 cholesteryl ester

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060059
     RDKit          3D
CE(17:0)
124127  0  0  0  0  0  0  0  0999 V2000
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   10.8293    1.7068    2.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1795    1.0235    2.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1991    3.5555    0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0950    3.4147    2.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9662    3.9859    0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4820    2.5108   -0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3752    1.1268    1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8409    2.6852    1.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3193    1.8477   -0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7161    3.3411   -0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1819    2.1128    1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9404    1.7570   -0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282   -0.0962    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7000   -0.1930    0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2722   -0.4050   -0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2201   -1.7140   -0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290   -1.1554   -2.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5722   -1.4508   -1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8620   -0.7210    1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390    0.9675    0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4147   -0.0491    1.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3080   -1.4887    0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6667    2.4611   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748    1.9055    1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9056    2.1243   -0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0493   -0.7213   -3.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0223   -1.9386   -2.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4718   -0.5648   -3.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4748    1.0168   -1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5658   -1.1099    0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2513    1.8735    0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5440    0.8384    1.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5092   -0.6052    1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8812    1.1275    2.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1266    2.3993   -0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5368    1.5358   -1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8500    1.8522   -0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3285   -1.5960    0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1943    0.8104    0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1275    1.4615    2.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2490    0.2740    3.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5911   -0.2880    2.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3822   -1.8792    2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5319   -0.5883    2.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5232   -2.2130    1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1753   -2.4690   -0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0442   -1.5095   -1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8691   -0.2037   -1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0170    0.8420    0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5868   -1.7158    0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5107   -0.2637    0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2493   -0.9050    1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2258    1.1310   -0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5907    1.7625   -1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2333    0.2218   -1.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5730    0.1954   -1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6227   -1.5899   -1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7005   -0.1503   -2.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5826   -1.8638   -2.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5059   -1.5705   -0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031   -0.1590   -3.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473    1.3887   -2.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END

HEADER    PROTEIN                                 30-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-13         0                                  
HETATM    1  C   UNK     0      28.855  11.950   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.855  10.392   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.205   9.612   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.555  10.392   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      31.555  11.950   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.205  12.729   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      32.904   9.612   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      34.254  10.392   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      34.254  11.950   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      32.904  12.729   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      35.603  12.729   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      35.603  14.287   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.254  15.067   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.904  14.287   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      36.953  16.607   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      38.287  17.377   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      35.619  17.377   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      38.287  18.917   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      39.620  19.687   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      39.620  21.227   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      40.954  21.997   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      38.287  21.997   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      27.479   9.614   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      26.130  10.393   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      26.130  11.950   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      24.918   9.693   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.706  10.393   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.493   9.693   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.281  10.393   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.069   9.693   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.856  10.393   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.644   9.693   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.432  10.393   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.220   9.693   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.007  10.393   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.795   9.693   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.583  10.393   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.371   9.693   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.159  10.393   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      31.555  13.490   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      35.603  15.827   0.000  0.00  0.00           C+0
HETATM   42  H   UNK     0      34.254  13.479   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      32.955  11.271   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      35.654  11.319   0.000  0.00  0.00           H+0
HETATM   45  C   UNK     0      38.303  12.729   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      38.303  14.287   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      36.953  15.067   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.825   9.623   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.492  10.394   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   23                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   40                                             
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   42                                             
CONECT   10    9    5   14   43                                             
CONECT   11    9   12   44   45                                             
CONECT   12   11   13   41   47                                             
CONECT   13   12   14                                                       
CONECT   14   13   10                                                       
CONECT   15   16   17   47                                                  
CONECT   16   15   18                                                       
CONECT   17   15                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   24    2                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   48                                                       
CONECT   40    5                                                            
CONECT   41   12                                                            
CONECT   42    9                                                            
CONECT   43   10                                                            
CONECT   44   11                                                            
CONECT   45   46   11                                                       
CONECT   46   45   47                                                       
CONECT   47   46   12   15                                                  
CONECT   48   39   49                                                       
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  104    0
END

COMPND    HMDB0060059
HETATM    1  C1  UNL     1      14.349  -0.864  -0.072  1.00  0.00           C  
HETATM    2  C2  UNL     1      14.344  -2.304   0.250  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.066  -2.811   0.815  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.848  -2.696  -0.012  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.320  -1.353  -0.340  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.882  -0.592   0.912  1.00  0.00           C  
HETATM    7  C7  UNL     1      10.378   0.760   0.518  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.928   1.564   1.719  1.00  0.00           C  
HETATM    9  C9  UNL     1       9.423   2.918   1.348  1.00  0.00           C  
HETATM   10  C10 UNL     1       8.241   2.919   0.424  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.032   2.196   1.031  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.940   2.265   0.035  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.654   1.626   0.410  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.738   0.154   0.696  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.240  -0.633  -0.496  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.371  -0.495  -1.700  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.988  -0.950  -1.529  1.00  0.00           C  
HETATM   18  O1  UNL     1       2.612  -2.141  -1.615  1.00  0.00           O  
HETATM   19  O2  UNL     1       2.000  -0.009  -1.251  1.00  0.00           O  
HETATM   20  C18 UNL     1       0.653  -0.337  -1.073  1.00  0.00           C  
HETATM   21  C19 UNL     1       0.256  -0.054   0.350  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.192  -0.394   0.619  1.00  0.00           C  
HETATM   23  C21 UNL     1      -2.113   0.353  -0.351  1.00  0.00           C  
HETATM   24  C22 UNL     1      -1.917   1.827  -0.023  1.00  0.00           C  
HETATM   25  C23 UNL     1      -1.651   0.030  -1.708  1.00  0.00           C  
HETATM   26  C24 UNL     1      -2.458  -0.500  -2.595  1.00  0.00           C  
HETATM   27  C25 UNL     1      -3.886  -0.842  -2.386  1.00  0.00           C  
HETATM   28  C26 UNL     1      -4.416  -0.041  -1.253  1.00  0.00           C  
HETATM   29  C27 UNL     1      -3.516  -0.084  -0.038  1.00  0.00           C  
HETATM   30  C28 UNL     1      -4.157   0.837   0.983  1.00  0.00           C  
HETATM   31  C29 UNL     1      -5.542   0.369   1.375  1.00  0.00           C  
HETATM   32  C30 UNL     1      -6.466   0.267   0.198  1.00  0.00           C  
HETATM   33  C31 UNL     1      -6.780   1.558  -0.476  1.00  0.00           C  
HETATM   34  C32 UNL     1      -7.660  -0.635   0.392  1.00  0.00           C  
HETATM   35  C33 UNL     1      -8.775  -0.073   1.181  1.00  0.00           C  
HETATM   36  C34 UNL     1      -8.357   0.384   2.577  1.00  0.00           C  
HETATM   37  C35 UNL     1      -9.898  -1.021   1.485  1.00  0.00           C  
HETATM   38  C36 UNL     1     -10.683  -1.646   0.430  1.00  0.00           C  
HETATM   39  C37 UNL     1     -11.434  -0.799  -0.520  1.00  0.00           C  
HETATM   40  C38 UNL     1     -12.467   0.088   0.135  1.00  0.00           C  
HETATM   41  C39 UNL     1     -13.498  -0.739   0.877  1.00  0.00           C  
HETATM   42  C40 UNL     1     -13.201   0.857  -0.942  1.00  0.00           C  
HETATM   43  C41 UNL     1      -8.050  -0.733  -1.095  1.00  0.00           C  
HETATM   44  C42 UNL     1      -6.718  -0.848  -1.856  1.00  0.00           C  
HETATM   45  C43 UNL     1      -5.720  -0.615  -0.807  1.00  0.00           C  
HETATM   46  C44 UNL     1      -0.249   0.308  -2.077  1.00  0.00           C  
HETATM   47  H1  UNL     1      14.240  -0.727  -1.180  1.00  0.00           H  
HETATM   48  H2  UNL     1      15.410  -0.466   0.131  1.00  0.00           H  
HETATM   49  H3  UNL     1      13.676  -0.243   0.515  1.00  0.00           H  
HETATM   50  H4  UNL     1      15.146  -2.550   1.014  1.00  0.00           H  
HETATM   51  H5  UNL     1      14.604  -2.898  -0.685  1.00  0.00           H  
HETATM   52  H6  UNL     1      12.947  -2.289   1.820  1.00  0.00           H  
HETATM   53  H7  UNL     1      13.164  -3.903   1.107  1.00  0.00           H  
HETATM   54  H8  UNL     1      10.997  -3.324   0.400  1.00  0.00           H  
HETATM   55  H9  UNL     1      12.055  -3.211  -1.002  1.00  0.00           H  
HETATM   56  H10 UNL     1      10.344  -1.520  -0.904  1.00  0.00           H  
HETATM   57  H11 UNL     1      11.918  -0.740  -1.016  1.00  0.00           H  
HETATM   58  H12 UNL     1      11.669  -0.511   1.647  1.00  0.00           H  
HETATM   59  H13 UNL     1      10.029  -1.185   1.342  1.00  0.00           H  
HETATM   60  H14 UNL     1      11.134   1.272  -0.076  1.00  0.00           H  
HETATM   61  H15 UNL     1       9.483   0.619  -0.132  1.00  0.00           H  
HETATM   62  H16 UNL     1      10.829   1.707   2.353  1.00  0.00           H  
HETATM   63  H17 UNL     1       9.179   1.023   2.300  1.00  0.00           H  
HETATM   64  H18 UNL     1      10.199   3.555   0.881  1.00  0.00           H  
HETATM   65  H19 UNL     1       9.095   3.415   2.298  1.00  0.00           H  
HETATM   66  H20 UNL     1       7.966   3.986   0.257  1.00  0.00           H  
HETATM   67  H21 UNL     1       8.482   2.511  -0.581  1.00  0.00           H  
HETATM   68  H22 UNL     1       7.375   1.127   1.144  1.00  0.00           H  
HETATM   69  H23 UNL     1       6.841   2.685   1.989  1.00  0.00           H  
HETATM   70  H24 UNL     1       6.319   1.848  -0.926  1.00  0.00           H  
HETATM   71  H25 UNL     1       5.716   3.341  -0.194  1.00  0.00           H  
HETATM   72  H26 UNL     1       4.182   2.113   1.288  1.00  0.00           H  
HETATM   73  H27 UNL     1       3.940   1.757  -0.431  1.00  0.00           H  
HETATM   74  H28 UNL     1       5.328  -0.096   1.580  1.00  0.00           H  
HETATM   75  H29 UNL     1       3.700  -0.193   0.891  1.00  0.00           H  
HETATM   76  H30 UNL     1       6.272  -0.405  -0.758  1.00  0.00           H  
HETATM   77  H31 UNL     1       5.220  -1.714  -0.198  1.00  0.00           H  
HETATM   78  H32 UNL     1       4.829  -1.155  -2.494  1.00  0.00           H  
HETATM   79  H33 UNL     1       4.397   0.524  -2.141  1.00  0.00           H  
HETATM   80  H34 UNL     1       0.572  -1.451  -1.208  1.00  0.00           H  
HETATM   81  H35 UNL     1       0.862  -0.721   1.002  1.00  0.00           H  
HETATM   82  H36 UNL     1       0.439   0.967   0.681  1.00  0.00           H  
HETATM   83  H37 UNL     1      -1.415  -0.049   1.659  1.00  0.00           H  
HETATM   84  H38 UNL     1      -1.308  -1.489   0.512  1.00  0.00           H  
HETATM   85  H39 UNL     1      -2.667   2.461  -0.535  1.00  0.00           H  
HETATM   86  H40 UNL     1      -1.975   1.905   1.084  1.00  0.00           H  
HETATM   87  H41 UNL     1      -0.906   2.124  -0.327  1.00  0.00           H  
HETATM   88  H42 UNL     1      -2.049  -0.721  -3.604  1.00  0.00           H  
HETATM   89  H43 UNL     1      -4.022  -1.939  -2.268  1.00  0.00           H  
HETATM   90  H44 UNL     1      -4.472  -0.565  -3.304  1.00  0.00           H  
HETATM   91  H45 UNL     1      -4.475   1.017  -1.568  1.00  0.00           H  
HETATM   92  H46 UNL     1      -3.566  -1.110   0.382  1.00  0.00           H  
HETATM   93  H47 UNL     1      -4.251   1.874   0.625  1.00  0.00           H  
HETATM   94  H48 UNL     1      -3.544   0.838   1.913  1.00  0.00           H  
HETATM   95  H49 UNL     1      -5.509  -0.605   1.893  1.00  0.00           H  
HETATM   96  H50 UNL     1      -5.881   1.128   2.101  1.00  0.00           H  
HETATM   97  H51 UNL     1      -6.127   2.399  -0.095  1.00  0.00           H  
HETATM   98  H52 UNL     1      -6.537   1.536  -1.581  1.00  0.00           H  
HETATM   99  H53 UNL     1      -7.850   1.852  -0.444  1.00  0.00           H  
HETATM  100  H54 UNL     1      -7.328  -1.596   0.773  1.00  0.00           H  
HETATM  101  H55 UNL     1      -9.194   0.810   0.672  1.00  0.00           H  
HETATM  102  H56 UNL     1      -8.127   1.462   2.605  1.00  0.00           H  
HETATM  103  H57 UNL     1      -9.249   0.274   3.227  1.00  0.00           H  
HETATM  104  H58 UNL     1      -7.591  -0.288   2.986  1.00  0.00           H  
HETATM  105  H59 UNL     1      -9.382  -1.879   2.045  1.00  0.00           H  
HETATM  106  H60 UNL     1     -10.532  -0.588   2.320  1.00  0.00           H  
HETATM  107  H61 UNL     1     -11.523  -2.213   1.011  1.00  0.00           H  
HETATM  108  H62 UNL     1     -10.175  -2.469  -0.059  1.00  0.00           H  
HETATM  109  H63 UNL     1     -12.044  -1.509  -1.161  1.00  0.00           H  
HETATM  110  H64 UNL     1     -10.869  -0.204  -1.240  1.00  0.00           H  
HETATM  111  H65 UNL     1     -12.017   0.842   0.811  1.00  0.00           H  
HETATM  112  H66 UNL     1     -13.587  -1.716   0.341  1.00  0.00           H  
HETATM  113  H67 UNL     1     -14.511  -0.264   0.754  1.00  0.00           H  
HETATM  114  H68 UNL     1     -13.249  -0.905   1.927  1.00  0.00           H  
HETATM  115  H69 UNL     1     -14.226   1.131  -0.631  1.00  0.00           H  
HETATM  116  H70 UNL     1     -12.591   1.763  -1.200  1.00  0.00           H  
HETATM  117  H71 UNL     1     -13.233   0.222  -1.850  1.00  0.00           H  
HETATM  118  H72 UNL     1      -8.573   0.195  -1.392  1.00  0.00           H  
HETATM  119  H73 UNL     1      -8.623  -1.590  -1.369  1.00  0.00           H  
HETATM  120  H74 UNL     1      -6.701  -0.150  -2.717  1.00  0.00           H  
HETATM  121  H75 UNL     1      -6.583  -1.864  -2.282  1.00  0.00           H  
HETATM  122  H76 UNL     1      -5.506  -1.570  -0.265  1.00  0.00           H  
HETATM  123  H77 UNL     1      -0.003  -0.159  -3.074  1.00  0.00           H  
HETATM  124  H78 UNL     1      -0.047   1.389  -2.222  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3   50   51
CONECT    3    4   52   53
CONECT    4    5   54   55
CONECT    5    6   56   57
CONECT    6    7   58   59
CONECT    7    8   60   61
CONECT    8    9   62   63
CONECT    9   10   64   65
CONECT   10   11   66   67
CONECT   11   12   68   69
CONECT   12   13   70   71
CONECT   13   14   72   73
CONECT   14   15   74   75
CONECT   15   16   76   77
CONECT   16   17   78   79
CONECT   17   18   18   19
CONECT   19   20
CONECT   20   21   46   80
CONECT   21   22   81   82
CONECT   22   23   83   84
CONECT   23   24   25   29
CONECT   24   85   86   87
CONECT   25   26   26   46
CONECT   26   27   88
CONECT   27   28   89   90
CONECT   28   29   45   91
CONECT   29   30   92
CONECT   30   31   93   94
CONECT   31   32   95   96
CONECT   32   33   34   45
CONECT   33   97   98   99
CONECT   34   35   43  100
CONECT   35   36   37  101
CONECT   36  102  103  104
CONECT   37   38  105  106
CONECT   38   39  107  108
CONECT   39   40  109  110
CONECT   40   41   42  111
CONECT   41  112  113  114
CONECT   42  115  116  117
CONECT   43   44  118  119
CONECT   44   45  120  121
CONECT   45  122
CONECT   46  123  124
END

HMDB0060059
     RDKit          3D
CE(17:0)
124127  0  0  0  0  0  0  0  0999 V2000
   14.3487   -0.8638   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3438   -2.3044    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0656   -2.8108    0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8479   -2.6955   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3203   -1.3530   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825   -0.5915    0.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3781    0.7598    0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9283    1.5637    1.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4229    2.9181    1.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2411    2.9190    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0325    2.1955    1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9395    2.2653    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6542    1.6262    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7382    0.1537    0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2397   -0.6335   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3706   -0.4954   -1.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9877   -0.9499   -1.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6119   -2.1410   -1.6147 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999   -0.0086   -1.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528   -0.3369   -1.0734 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2565   -0.0538    0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1916   -0.3935    0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1126    0.3527   -0.3507 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9174    1.8273   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6510    0.0298   -1.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585   -0.5003   -2.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8864   -0.8415   -2.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4162   -0.0410   -1.2532 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5163   -0.0838   -0.0379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1567    0.8369    0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5416    0.3694    1.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4664    0.2668    0.1982 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7796    1.5583   -0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6596   -0.6347    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7746   -0.0729    1.1809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3575    0.3843    2.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8981   -1.0214    1.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6830   -1.6463    0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4345   -0.7993   -0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4666    0.0881    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4978   -0.7386    0.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2015    0.8572   -0.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0498   -0.7329   -1.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7176   -0.8476   -1.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7202   -0.6145   -0.8072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2490    0.3077   -2.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2396   -0.7267   -1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4097   -0.4661    0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6760   -0.2425    0.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1464   -2.5501    1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6041   -2.8981   -0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9469   -2.2886    1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1642   -3.9035    1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9968   -3.3244    0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0549   -3.2110   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3438   -1.5196   -0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9177   -0.7402   -1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6691   -0.5110    1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0290   -1.1851    1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1342    1.2719   -0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4826    0.6186   -0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8293    1.7068    2.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1795    1.0235    2.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1991    3.5555    0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0950    3.4147    2.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9662    3.9859    0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4820    2.5108   -0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3752    1.1268    1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8409    2.6852    1.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3193    1.8477   -0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7161    3.3411   -0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1819    2.1128    1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9404    1.7570   -0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282   -0.0962    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7000   -0.1930    0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2722   -0.4050   -0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2201   -1.7140   -0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290   -1.1554   -2.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968    0.5242   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5722   -1.4508   -1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8620   -0.7210    1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390    0.9675    0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4147   -0.0491    1.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3080   -1.4887    0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6667    2.4611   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748    1.9055    1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9056    2.1243   -0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0493   -0.7213   -3.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0223   -1.9386   -2.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4718   -0.5648   -3.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4748    1.0168   -1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5658   -1.1099    0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2513    1.8735    0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5440    0.8384    1.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5092   -0.6052    1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8812    1.1275    2.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1266    2.3993   -0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5368    1.5358   -1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8500    1.8522   -0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3285   -1.5960    0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1943    0.8104    0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1275    1.4615    2.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2490    0.2740    3.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5911   -0.2880    2.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3822   -1.8792    2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5319   -0.5883    2.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5232   -2.2130    1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1753   -2.4690   -0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0442   -1.5095   -1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8691   -0.2037   -1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0170    0.8420    0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5868   -1.7158    0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5107   -0.2637    0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2493   -0.9050    1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2258    1.1310   -0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5907    1.7625   -1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2333    0.2218   -1.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5730    0.1954   -1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6227   -1.5899   -1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7005   -0.1503   -2.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5826   -1.8638   -2.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5059   -1.5705   -0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031   -0.1590   -3.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473    1.3887   -2.2216 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
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 15 16  1  0
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 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
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 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 34 43  1  0
 43 44  1  0
 44 45  1  0
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 46 20  1  0
 29 23  1  0
 45 32  1  0
 45 28  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  2 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  0
  5 57  1  0
  6 58  1  0
  6 59  1  0
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  8 63  1  0
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  9 65  1  0
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 33 98  1  0
 33 99  1  0
 34100  1  0
 35101  1  6
 36102  1  0
 36103  1  0
 36104  1  0
 37105  1  0
 37106  1  0
 38107  1  0
 38108  1  0
 39109  1  0
 39110  1  0
 40111  1  0
 41112  1  0
 41113  1  0
 41114  1  0
 42115  1  0
 42116  1  0
 42117  1  0
 43118  1  0
 43119  1  0
 44120  1  0
 44121  1  0
 45122  1  1
 46123  1  0
 46124  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cholesteryl 1-heptadecanoic acid	HMDB
CE(17:0/0:0)	HMDB
Cholesterol 1-margaroate	HMDB
Cholesterol ester(17:0)	HMDB
Cholesterol 1-margaroic acid	HMDB
Cholesterol 1-heptadecanoic acid	HMDB
Cholesteryl 1-margaroic acid	HMDB
17:0 Cholesterol ester	HMDB
1-Heptadecanoyl-cholesterol	HMDB
Cholesteryl 1-margaroate	HMDB
Cholesterol 1-heptadecanoate	HMDB
Cholesteryl 1-heptadecanoate	HMDB
1-Margaroyl-cholesterol	HMDB
Cholesterol ester(17:0/0:0)	HMDB
CE(17:0)	Lipid Annotator

Chemical Formula

C₄₄H₇₈O₂

Average Molecular Weight

639.0889

Monoisotopic Molecular Weight

638.60018174

IUPAC Name

(1S,2R,5S,10S,11S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl heptadecanoate

Traditional Name

17:0 cholesteryl ester

CAS Registry Number

Not Available

SMILES

[H][C@@]12CCC([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OC(=O)CCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C44H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-42(45)46-37-29-31-43(5)36(33-37)25-26-38-40-28-27-39(35(4)23-21-22-34(2)3)44(40,6)32-30-41(38)43/h25,34-35,37-41H,7-24,26-33H2,1-6H3/t35-,37+,38+,39?,40+,41+,43+,44-/m1/s1

InChI Key

PPQNZVDOBYGOLY-QEXSOPRKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesteryl esters. Cholesteryl esters are compounds containing an esterified cholestane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Cholesteryl esters

Alternative Parents

Substituents

Cholesteryl ester
Cholesterol
Cholestane-skeleton
Delta-5-steroid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Steryl esters (LMST01020026 )

Ontology

Physiological effect

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 20671299)

Cellular substructure

Membrane (HMDB: HMDB0060059)

Source

Exogenous

Exogenous (HMDB: HMDB0060059)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Biomarker

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
Water Solubility	7.0e-06 g/L	ALOGPS
logP	10.68	ALOGPS
logP	14.48	ChemAxon
logS	-8	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	198.81 m³·mol⁻¹	ChemAxon
Polarizability	85.47 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	262.07	31661259
DarkChem	[M-H]-	258.24	31661259
DeepCCS	[M-2H]-	294.911	30932474
DeepCCS	[M+Na]+	268.894	30932474
AllCCS	[M+H]+	259.6	32859911
AllCCS	[M+H-H2O]+	259.3	32859911
AllCCS	[M+NH4]+	259.8	32859911
AllCCS	[M+Na]+	259.9	32859911
AllCCS	[M-H]-	213.6	32859911
AllCCS	[M+Na-2H]-	219.7	32859911
AllCCS	[M+HCOO]-	226.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
CE(17:0)	[H][C@@]12CCC([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OC(=O)CCCCCCCCCCCCCCCC	4159.2	Standard polar	33892256
CE(17:0)	[H][C@@]12CCC([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OC(=O)CCCCCCCCCCCCCCCC	4860.5	Standard non polar	33892256
CE(17:0)	[H][C@@]12CCC([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OC(=O)CCCCCCCCCCCCCCCC	4668.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - CE(17:0) GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fi0-4129156000-6a6472241570a9158eca	2017-09-20	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(17:0) 10V, Positive-QTOF	splash10-000i-1165039000-60a676cdbfce799ec653	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(17:0) 20V, Positive-QTOF	splash10-0gbi-4269030000-2a25c4bfe2d9507432f8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(17:0) 40V, Positive-QTOF	splash10-0a4i-5459031000-585f632b9ea4c411fcf9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(17:0) 10V, Negative-QTOF	splash10-000i-0024009000-81365fa7ff82de1a7c11	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(17:0) 20V, Negative-QTOF	splash10-000i-0049003000-f78df479554db297fa36	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(17:0) 40V, Negative-QTOF	splash10-014u-2029000000-ff5143fcf85baa1c2114	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(17:0) 10V, Positive-QTOF	splash10-000i-6135019000-29c045955d19c266783f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(17:0) 20V, Positive-QTOF	splash10-0a4l-9221010000-4a05fefb29264cec8790	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(17:0) 40V, Positive-QTOF	splash10-0a4l-9311100000-0fb073cc7a4957033860	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(17:0) 10V, Negative-QTOF	splash10-000i-0000009000-603e263daf9b6bc14239	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(17:0) 20V, Negative-QTOF	splash10-0udr-0091005000-58bcbbc2d5fa4553e0fc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(17:0) 40V, Negative-QTOF	splash10-0pb9-8971003000-8dcbad7ac11abc1aed7d	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	32 +/- 1 uM	Adult (>18 years old)	Both	Normal	20671299	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

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

24779605

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for CE(17:0) (HMDB0060059)

MOL for HMDB0060059 (CE(17:0))

3D MOL for HMDB0060059 (CE(17:0))

3D SDF for HMDB0060059 (CE(17:0))

3D-SDF for HMDB0060059 (CE(17:0))

PDB for HMDB0060059 (CE(17:0))

3D PDB for HMDB0060059 (CE(17:0))

SMILES for HMDB0060059 (CE(17:0))

INCHI for HMDB0060059 (CE(17:0))

Structure for HMDB0060059 (CE(17:0))

3D Structure for HMDB0060059 (CE(17:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra