MiMeDB: Showing metabocard for CE(18:0) (MMDBc0047803)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:43:26 UTC

Update Date

2024-04-30 20:30:33 UTC

Metabolite ID

MMDBc0047803

Metabolite Identification

Common Name

CE(18:0)

Description

CE(18:0) 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 02241200522D          

 47 50  0  0  1  0            999 V2000
   14.6499   -8.1358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9402   -6.8955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0991   -5.6176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0991   -6.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3847   -6.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6702   -6.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8797   -5.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3847   -5.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9195   -6.8607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.8797   -6.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6702   -5.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3612   -6.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3980   -7.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1360   -4.5821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0991   -4.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9128   -7.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1548   -6.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6570   -8.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9259   -6.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1411   -8.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3728   -6.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9433   -4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3659   -7.7260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5851   -3.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1996   -3.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0069   -3.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2631   -2.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9370   -7.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2210   -8.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7122   -2.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0703   -2.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5081   -7.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7921   -8.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0792   -7.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3632   -8.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6502   -7.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9342   -8.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2214   -7.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5053   -8.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7925   -7.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0764   -8.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3635   -7.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6475   -8.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9346   -7.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185   -8.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5056   -7.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7895   -8.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 28  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 13 18  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
M  END

HMDB0010368
     RDKit          3D
CE(18:0)
127130  0  0  0  0  0  0  0  0999 V2000
   17.7485    0.4791   -1.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2966    0.1475   -0.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2588   -0.6760    0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8276   -1.0215    0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1747   -1.8116   -0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7669   -2.1905   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9331   -0.9524    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4858   -1.3387    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7489   -0.0459    0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.2829    0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5466   -1.0257   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1732   -1.4322    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0540   -0.5231    0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790    0.2974    1.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9127    1.1387    2.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4762    2.2560    1.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9862    2.0857   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302    1.1640   -0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0359   -0.0117   -0.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148    1.5361    0.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4944    0.5893   -0.0473 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1722    0.2150    1.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461    1.0396    1.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3845    1.1913    0.5157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3846    2.6753    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971    0.4790   -0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3231   -0.5745   -1.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5790   -1.1700   -0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4396   -0.1515   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7367    0.7137    0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7243    1.8469    1.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1547    1.3201    1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5479    1.0976   -0.3609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9715    2.3984   -0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2125    0.7410   -1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6895    0.0570   -2.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8253   -0.7837   -1.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3480   -0.0869   -0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8264   -0.0205   -0.7127 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3390    0.8102   -1.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5366    0.2458    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0147    0.2931    0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6000   -0.9910   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3203   -2.1692    0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9177   -1.9402    2.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0083   -3.3863    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4905    0.9855   -1.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2710    0.8234   -0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7394    1.3281   -2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2077   -0.4268   -1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9595   -0.4893   -1.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6930    1.0606   -0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8171   -1.6307    0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7626   -0.1538    1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2585   -0.0627    0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8726   -1.6348    1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7318   -2.7479   -0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1242   -1.1897   -1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3575   -2.7973   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7405   -2.7720    0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3062   -0.4143    0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9379   -0.2550   -0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0973   -1.8959   -0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4764   -1.9459    1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6792    0.5301   -0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1755    0.5772    1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2516   -0.7770    1.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9129    0.8030    1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6052   -0.4198   -1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1741   -1.9432   -0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1270   -2.2366    1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8179   -2.0536   -0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1241   -1.1910    0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8181    0.0954   -0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9816    0.9880    1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2843   -0.3582    2.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0643    0.3859    2.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537    1.5282    3.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6454    2.8656    1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3552    3.0191    1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728    1.8737   -0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6112    3.1288   -0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0493   -0.3817   -0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4010    0.3683    2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3944   -0.8889    1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0287    1.9865    2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766    0.4803    2.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7365    2.9193   -0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8325    3.2867    1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2965    2.9915    0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8160   -1.0377   -2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3186   -1.9281    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1315   -1.7145   -1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1740   -0.7633    0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6456    0.1496    1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6495    2.6424    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5663    2.2733    2.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2981    0.4220    1.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8123    2.1384    1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0244    2.6777   -0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3989    3.2071   -0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6445    2.5419   -1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6966    1.6612   -1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9164   -0.4364   -2.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0752    0.8794   -2.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4935   -1.8058   -1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6022   -0.8215   -2.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1664   -0.8307    0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1373   -1.0893   -0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9994    1.6482   -1.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5044    1.1529   -2.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9892    0.2207   -2.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2824   -0.6069    1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241200522D          

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M  END
> <DATABASE_ID>
MMDBc0047803

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C45H80O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h26,35-36,38-42H,7-25,27-34H2,1-6H3/t36-,38+,39?,40?,41?,42?,44+,45-/m1/s1

> <INCHI_KEY>
XHRPOTDGOASDJS-GHOVPUJYSA-N

> <FORMULA>
C45H80O2

> <MOLECULAR_WEIGHT>
653.1155

> <EXACT_MASS>
652.615831804

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
87.99381042128621

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
10.79

> <JCHEM_LOGP>
14.923080263

> <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>
203.40989999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.10e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl octadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010368
     RDKit          3D
CE(18:0)
127130  0  0  0  0  0  0  0  0999 V2000
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   -2.8766    0.4803    2.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      27.346 -15.187   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      26.022 -12.872   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      35.652 -10.486   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      35.652 -12.026   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      34.318 -12.796   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      32.984 -12.026   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      37.109 -10.017   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      34.318  -9.716   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      31.583 -12.807   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      37.109 -12.495   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.984 -10.486   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      38.008 -11.256   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.343 -14.400   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.587  -8.553   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.652  -8.946   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.571 -14.411   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.156 -11.938   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.960 -15.213   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      31.595 -11.267   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.130 -15.257   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.696 -12.751   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      39.094  -8.236   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      28.683 -14.422   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      36.559  -7.407   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      39.573  -6.772   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      41.080  -6.454   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      41.558  -4.990   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      26.016 -14.412   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      24.679 -15.177   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      40.529  -3.844   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      43.065  -4.673   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      23.348 -14.401   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      22.012 -15.166   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.681 -14.391   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.345 -15.156   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.014 -14.381   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.677 -15.146   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.347 -14.370   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.010 -15.135   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.679 -14.360   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.343 -15.125   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.012 -14.350   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.675 -15.115   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.345 -14.340   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.008 -15.104   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.677 -14.329   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.340 -15.094   0.000  0.00  0.00           C+0
CONECT    1   23   28                                                       
CONECT    2   28                                                            
CONECT    3    4    7    8   15                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6   13                                                  
CONECT    6    5    9   11                                                  
CONECT    7    3   12   14                                                  
CONECT    8    3   11                                                       
CONECT    9    6   16   17   19                                             
CONECT   10    4   12                                                       
CONECT   11    6    8                                                       
CONECT   12    7   10                                                       
CONECT   13    5   18                                                       
CONECT   14    7   22   24                                                  
CONECT   15    3                                                            
CONECT   16    9   18   20                                                  
CONECT   17    9   21                                                       
CONECT   18   13   16                                                       
CONECT   19    9                                                            
CONECT   20   16   23                                                       
CONECT   21   17   23                                                       
CONECT   22   14   25                                                       
CONECT   23    1   20   21                                                  
CONECT   24   14                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   30   31                                                  
CONECT   28    1    2   29                                                  
CONECT   29   28   32                                                       
CONECT   30   27                                                            
CONECT   31   27                                                            
CONECT   32   29   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   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                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

COMPND    HMDB0010368
HETATM    1  C1  UNL     1      17.749   0.479  -1.278  1.00  0.00           C  
HETATM    2  C2  UNL     1      16.297   0.148  -0.974  1.00  0.00           C  
HETATM    3  C3  UNL     1      16.259  -0.676   0.292  1.00  0.00           C  
HETATM    4  C4  UNL     1      14.828  -1.021   0.643  1.00  0.00           C  
HETATM    5  C5  UNL     1      14.175  -1.812  -0.446  1.00  0.00           C  
HETATM    6  C6  UNL     1      12.767  -2.190  -0.126  1.00  0.00           C  
HETATM    7  C7  UNL     1      11.933  -0.952   0.083  1.00  0.00           C  
HETATM    8  C8  UNL     1      10.486  -1.339   0.409  1.00  0.00           C  
HETATM    9  C9  UNL     1       9.749  -0.046   0.599  1.00  0.00           C  
HETATM   10  C10 UNL     1       8.270  -0.283   0.991  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.547  -1.026  -0.071  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.173  -1.432   0.195  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.054  -0.523   0.483  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.079   0.297   1.701  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.913   1.139   2.035  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.476   2.256   1.234  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.986   2.086  -0.144  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.830   1.164  -0.244  1.00  0.00           C  
HETATM   19  O1  UNL     1       2.036  -0.012  -0.637  1.00  0.00           O  
HETATM   20  O2  UNL     1       0.515   1.536   0.079  1.00  0.00           O  
HETATM   21  C19 UNL     1      -0.494   0.589  -0.047  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.172   0.215   1.239  1.00  0.00           C  
HETATM   23  C21 UNL     1      -2.346   1.040   1.629  1.00  0.00           C  
HETATM   24  C22 UNL     1      -3.384   1.191   0.516  1.00  0.00           C  
HETATM   25  C23 UNL     1      -3.385   2.675   0.189  1.00  0.00           C  
HETATM   26  C24 UNL     1      -2.797   0.479  -0.648  1.00  0.00           C  
HETATM   27  C25 UNL     1      -3.323  -0.575  -1.232  1.00  0.00           C  
HETATM   28  C26 UNL     1      -4.579  -1.170  -0.777  1.00  0.00           C  
HETATM   29  C27 UNL     1      -5.440  -0.152  -0.121  1.00  0.00           C  
HETATM   30  C28 UNL     1      -4.737   0.714   0.886  1.00  0.00           C  
HETATM   31  C29 UNL     1      -5.724   1.847   1.203  1.00  0.00           C  
HETATM   32  C30 UNL     1      -7.155   1.320   1.110  1.00  0.00           C  
HETATM   33  C31 UNL     1      -7.548   1.098  -0.361  1.00  0.00           C  
HETATM   34  C32 UNL     1      -7.971   2.398  -0.915  1.00  0.00           C  
HETATM   35  C33 UNL     1      -6.213   0.741  -1.048  1.00  0.00           C  
HETATM   36  C34 UNL     1      -6.689   0.057  -2.307  1.00  0.00           C  
HETATM   37  C35 UNL     1      -7.825  -0.784  -1.838  1.00  0.00           C  
HETATM   38  C36 UNL     1      -8.348  -0.087  -0.582  1.00  0.00           C  
HETATM   39  C37 UNL     1      -9.826  -0.021  -0.713  1.00  0.00           C  
HETATM   40  C38 UNL     1     -10.339   0.810  -1.842  1.00  0.00           C  
HETATM   41  C39 UNL     1     -10.537   0.246   0.607  1.00  0.00           C  
HETATM   42  C40 UNL     1     -12.015   0.293   0.443  1.00  0.00           C  
HETATM   43  C41 UNL     1     -12.600  -0.991  -0.094  1.00  0.00           C  
HETATM   44  C42 UNL     1     -12.320  -2.169   0.818  1.00  0.00           C  
HETATM   45  C43 UNL     1     -12.918  -1.940   2.192  1.00  0.00           C  
HETATM   46  C44 UNL     1     -13.008  -3.386   0.238  1.00  0.00           C  
HETATM   47  C45 UNL     1      -1.490   0.986  -1.147  1.00  0.00           C  
HETATM   48  H1  UNL     1      18.271   0.823  -0.369  1.00  0.00           H  
HETATM   49  H2  UNL     1      17.739   1.328  -2.015  1.00  0.00           H  
HETATM   50  H3  UNL     1      18.208  -0.427  -1.721  1.00  0.00           H  
HETATM   51  H4  UNL     1      15.959  -0.489  -1.841  1.00  0.00           H  
HETATM   52  H5  UNL     1      15.693   1.061  -0.883  1.00  0.00           H  
HETATM   53  H6  UNL     1      16.817  -1.631   0.151  1.00  0.00           H  
HETATM   54  H7  UNL     1      16.763  -0.154   1.121  1.00  0.00           H  
HETATM   55  H8  UNL     1      14.258  -0.063   0.807  1.00  0.00           H  
HETATM   56  H9  UNL     1      14.873  -1.635   1.571  1.00  0.00           H  
HETATM   57  H10 UNL     1      14.732  -2.748  -0.665  1.00  0.00           H  
HETATM   58  H11 UNL     1      14.124  -1.190  -1.388  1.00  0.00           H  
HETATM   59  H12 UNL     1      12.358  -2.797  -0.971  1.00  0.00           H  
HETATM   60  H13 UNL     1      12.740  -2.772   0.825  1.00  0.00           H  
HETATM   61  H14 UNL     1      12.306  -0.414   0.979  1.00  0.00           H  
HETATM   62  H15 UNL     1      11.938  -0.255  -0.763  1.00  0.00           H  
HETATM   63  H16 UNL     1      10.097  -1.896  -0.471  1.00  0.00           H  
HETATM   64  H17 UNL     1      10.476  -1.946   1.325  1.00  0.00           H  
HETATM   65  H18 UNL     1       9.679   0.530  -0.362  1.00  0.00           H  
HETATM   66  H19 UNL     1      10.175   0.577   1.405  1.00  0.00           H  
HETATM   67  H20 UNL     1       8.252  -0.777   1.970  1.00  0.00           H  
HETATM   68  H21 UNL     1       7.913   0.803   1.042  1.00  0.00           H  
HETATM   69  H22 UNL     1       7.605  -0.420  -1.047  1.00  0.00           H  
HETATM   70  H23 UNL     1       8.174  -1.943  -0.378  1.00  0.00           H  
HETATM   71  H24 UNL     1       6.127  -2.237   1.016  1.00  0.00           H  
HETATM   72  H25 UNL     1       5.818  -2.054  -0.720  1.00  0.00           H  
HETATM   73  H26 UNL     1       4.124  -1.191   0.538  1.00  0.00           H  
HETATM   74  H27 UNL     1       4.818   0.095  -0.438  1.00  0.00           H  
HETATM   75  H28 UNL     1       5.982   0.988   1.722  1.00  0.00           H  
HETATM   76  H29 UNL     1       5.284  -0.358   2.612  1.00  0.00           H  
HETATM   77  H30 UNL     1       3.064   0.386   2.236  1.00  0.00           H  
HETATM   78  H31 UNL     1       4.054   1.528   3.123  1.00  0.00           H  
HETATM   79  H32 UNL     1       2.645   2.866   1.765  1.00  0.00           H  
HETATM   80  H33 UNL     1       4.355   3.019   1.179  1.00  0.00           H  
HETATM   81  H34 UNL     1       3.773   1.874  -0.859  1.00  0.00           H  
HETATM   82  H35 UNL     1       2.611   3.129  -0.513  1.00  0.00           H  
HETATM   83  H36 UNL     1      -0.049  -0.382  -0.428  1.00  0.00           H  
HETATM   84  H37 UNL     1      -0.401   0.368   2.049  1.00  0.00           H  
HETATM   85  H38 UNL     1      -1.394  -0.889   1.298  1.00  0.00           H  
HETATM   86  H39 UNL     1      -2.029   1.987   2.063  1.00  0.00           H  
HETATM   87  H40 UNL     1      -2.877   0.480   2.446  1.00  0.00           H  
HETATM   88  H41 UNL     1      -3.737   2.919  -0.811  1.00  0.00           H  
HETATM   89  H42 UNL     1      -3.833   3.287   1.012  1.00  0.00           H  
HETATM   90  H43 UNL     1      -2.297   2.991   0.209  1.00  0.00           H  
HETATM   91  H44 UNL     1      -2.816  -1.038  -2.095  1.00  0.00           H  
HETATM   92  H45 UNL     1      -4.319  -1.928   0.005  1.00  0.00           H  
HETATM   93  H46 UNL     1      -5.131  -1.715  -1.557  1.00  0.00           H  
HETATM   94  H47 UNL     1      -6.174  -0.763   0.514  1.00  0.00           H  
HETATM   95  H48 UNL     1      -4.646   0.150   1.862  1.00  0.00           H  
HETATM   96  H49 UNL     1      -5.650   2.642   0.461  1.00  0.00           H  
HETATM   97  H50 UNL     1      -5.566   2.273   2.193  1.00  0.00           H  
HETATM   98  H51 UNL     1      -7.298   0.422   1.723  1.00  0.00           H  
HETATM   99  H52 UNL     1      -7.812   2.138   1.477  1.00  0.00           H  
HETATM  100  H53 UNL     1      -9.024   2.678  -0.733  1.00  0.00           H  
HETATM  101  H54 UNL     1      -7.399   3.207  -0.363  1.00  0.00           H  
HETATM  102  H55 UNL     1      -7.644   2.542  -1.966  1.00  0.00           H  
HETATM  103  H56 UNL     1      -5.697   1.661  -1.314  1.00  0.00           H  
HETATM  104  H57 UNL     1      -5.916  -0.436  -2.891  1.00  0.00           H  
HETATM  105  H58 UNL     1      -7.075   0.879  -2.980  1.00  0.00           H  
HETATM  106  H59 UNL     1      -7.494  -1.806  -1.664  1.00  0.00           H  
HETATM  107  H60 UNL     1      -8.602  -0.821  -2.631  1.00  0.00           H  
HETATM  108  H61 UNL     1      -8.166  -0.831   0.254  1.00  0.00           H  
HETATM  109  H62 UNL     1     -10.137  -1.089  -0.952  1.00  0.00           H  
HETATM  110  H63 UNL     1     -10.999   1.648  -1.544  1.00  0.00           H  
HETATM  111  H64 UNL     1      -9.504   1.153  -2.521  1.00  0.00           H  
HETATM  112  H65 UNL     1     -10.989   0.221  -2.561  1.00  0.00           H  
HETATM  113  H66 UNL     1     -10.282  -0.607   1.275  1.00  0.00           H  
HETATM  114  H67 UNL     1     -10.203   1.160   1.097  1.00  0.00           H  
HETATM  115  H68 UNL     1     -12.459   0.444   1.464  1.00  0.00           H  
HETATM  116  H69 UNL     1     -12.372   1.120  -0.164  1.00  0.00           H  
HETATM  117  H70 UNL     1     -13.700  -0.859  -0.123  1.00  0.00           H  
HETATM  118  H71 UNL     1     -12.271  -1.218  -1.118  1.00  0.00           H  
HETATM  119  H72 UNL     1     -11.241  -2.412   0.883  1.00  0.00           H  
HETATM  120  H73 UNL     1     -12.460  -1.128   2.754  1.00  0.00           H  
HETATM  121  H74 UNL     1     -14.015  -1.793   2.020  1.00  0.00           H  
HETATM  122  H75 UNL     1     -12.848  -2.927   2.724  1.00  0.00           H  
HETATM  123  H76 UNL     1     -13.060  -4.218   0.986  1.00  0.00           H  
HETATM  124  H77 UNL     1     -12.446  -3.734  -0.656  1.00  0.00           H  
HETATM  125  H78 UNL     1     -14.034  -3.135  -0.113  1.00  0.00           H  
HETATM  126  H79 UNL     1      -1.212   0.478  -2.118  1.00  0.00           H  
HETATM  127  H80 UNL     1      -1.465   2.051  -1.371  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3   51   52
CONECT    3    4   53   54
CONECT    4    5   55   56
CONECT    5    6   57   58
CONECT    6    7   59   60
CONECT    7    8   61   62
CONECT    8    9   63   64
CONECT    9   10   65   66
CONECT   10   11   67   68
CONECT   11   12   69   70
CONECT   12   13   71   72
CONECT   13   14   73   74
CONECT   14   15   75   76
CONECT   15   16   77   78
CONECT   16   17   79   80
CONECT   17   18   81   82
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   47   83
CONECT   22   23   84   85
CONECT   23   24   86   87
CONECT   24   25   26   30
CONECT   25   88   89   90
CONECT   26   27   27   47
CONECT   27   28   91
CONECT   28   29   92   93
CONECT   29   30   35   94
CONECT   30   31   95
CONECT   31   32   96   97
CONECT   32   33   98   99
CONECT   33   34   35   38
CONECT   34  100  101  102
CONECT   35   36  103
CONECT   36   37  104  105
CONECT   37   38  106  107
CONECT   38   39  108
CONECT   39   40   41  109
CONECT   40  110  111  112
CONECT   41   42  113  114
CONECT   42   43  115  116
CONECT   43   44  117  118
CONECT   44   45   46  119
CONECT   45  120  121  122
CONECT   46  123  124  125
CONECT   47  126  127
END

HMDB0010368
     RDKit          3D
CE(18:0)
127130  0  0  0  0  0  0  0  0999 V2000
   17.7485    0.4791   -1.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2966    0.1475   -0.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2588   -0.6760    0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8276   -1.0215    0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1747   -1.8116   -0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7669   -2.1905   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9331   -0.9524    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4858   -1.3387    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7489   -0.0459    0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.2829    0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5466   -1.0257   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1732   -1.4322    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0540   -0.5231    0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790    0.2974    1.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9127    1.1387    2.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4762    2.2560    1.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9862    2.0857   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302    1.1640   -0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0359   -0.0117   -0.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148    1.5361    0.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4944    0.5893   -0.0473 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1722    0.2150    1.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461    1.0396    1.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3845    1.1913    0.5157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3846    2.6753    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971    0.4790   -0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3231   -0.5745   -1.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5790   -1.1700   -0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4396   -0.1515   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7367    0.7137    0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7243    1.8469    1.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1547    1.3201    1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5479    1.0976   -0.3609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9715    2.3984   -0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2125    0.7410   -1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6895    0.0570   -2.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8253   -0.7837   -1.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3480   -0.0869   -0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8264   -0.0205   -0.7127 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3390    0.8102   -1.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5366    0.2458    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0147    0.2931    0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6000   -0.9910   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3203   -2.1692    0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9177   -1.9402    2.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0083   -3.3863    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4905    0.9855   -1.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2710    0.8234   -0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7394    1.3281   -2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2077   -0.4268   -1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9595   -0.4893   -1.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6930    1.0606   -0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8171   -1.6307    0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7626   -0.1538    1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2585   -0.0627    0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8726   -1.6348    1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7318   -2.7479   -0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1242   -1.1897   -1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3575   -2.7973   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7405   -2.7720    0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3062   -0.4143    0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9379   -0.2550   -0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0973   -1.8959   -0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4764   -1.9459    1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6792    0.5301   -0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1755    0.5772    1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2516   -0.7770    1.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9129    0.8030    1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6052   -0.4198   -1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1741   -1.9432   -0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1270   -2.2366    1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8179   -2.0536   -0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1241   -1.1910    0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8181    0.0954   -0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9816    0.9880    1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2843   -0.3582    2.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0643    0.3859    2.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537    1.5282    3.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6454    2.8656    1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3552    3.0191    1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728    1.8737   -0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6112    3.1288   -0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0493   -0.3817   -0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4010    0.3683    2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3944   -0.8889    1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0287    1.9865    2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766    0.4803    2.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7365    2.9193   -0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8325    3.2867    1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2965    2.9915    0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8160   -1.0377   -2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3186   -1.9281    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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M  END

Synonyms

Value	Source
1-Stearoyl-cholesterol	HMDB
18:0 Cholesterol ester	HMDB
CE(18:0/0:0)	HMDB
Cholesterol 1-octadecanoate	HMDB
Cholesterol 1-octadecanoic acid	HMDB
Cholesterol 1-stearoate	HMDB
Cholesterol 1-stearoic acid	HMDB
Cholesterol ester(18:0)	HMDB
Cholesterol ester(18:0/0:0)	HMDB
Cholesteryl 1-octadecanoate	HMDB
Cholesteryl 1-octadecanoic acid	HMDB
Cholesteryl 1-stearoate	HMDB
Cholesteryl 1-stearoic acid	HMDB
1-Octadecanoyl-cholesterol	HMDB
CE(18:0)	Lipid Annotator

Molecular Formula

C₄₅H₈₀O₂

Average Mass

653.1155

Monoisotopic Mass

652.615831804

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C

InChI Identifier

InChI=1S/C45H80O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h26,35-36,38-42H,7-25,27-34H2,1-6H3/t36-,38+,39?,40?,41?,42?,44+,45-/m1/s1

InChI Key

XHRPOTDGOASDJS-GHOVPUJYSA-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

Not Available

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	7.1e-06 g/L	ALOGPS
logP	10.79	ALOGPS
logP	14.92	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	23	ChemAxon
Refractivity	203.41 m³·mol⁻¹	ChemAxon
Polarizability	87.99 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kr-6249068000-ee785941f0bb3c013c6c	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0uxr-1165029000-0373520fbc92f70ffa9b	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014r-4279031000-220079c7d605157ba25d	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05di-5559050000-78cb4c481be0fce96ccd	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0024009000-a343fbe05158cf51ef8d	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0049103000-b4d38340e7c8735f671e	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014u-2029000000-b94be30721ca33c4b401	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0uy0-6039026000-a864f0dcf3b09c27b6c2	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-9110010000-77ddff83743564e0f5af	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9100000000-d31e7fa7047e952eea7c	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0020009000-1606e769e0750080b79b	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0013009000-534a78adc42bd32bb69b	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0mii-5446798000-ef132f518e42ea3cbc9c	2021-09-22	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

All Tissues
Blood

Tissue Locations

All Tissues

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191743	Phosphatidylcholine-sterol acyltransferase	Enzyme	P04180	Homo sapiens
MMDBp0191897	Lysosomal acid lipase/cholesteryl ester hydrolase	Enzyme	P38571	Homo sapiens
MMDBp0191911	Bile salt-activated lipase	Unknown	P19835	Homo sapiens
MMDBp0192154	Liver carboxylesterase 1	Enzyme	P23141	Homo sapiens
MMDBp0192156	Sterol O-acyltransferase 2	Enzyme	O75908	Homo sapiens
MMDBp0192159	Sterol O-acyltransferase 1	Enzyme	P35610	Homo sapiens
MMDBp0193462	Scavenger receptor class B member 1	Enzyme	Q8WTV0	Homo sapiens
MMDBp0196462	Neutral cholesterol ester hydrolase 1	Enzyme	Q6PIU2	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Units	Age	Sex	Health Condition	Data Source	Reference
Human Blood	Detected and Quantified	37.50	2.81	uM	Adult (>18 years old)	Both	Normal	HMDB	18953024
Human Blood	Detected and Quantified	37.50	2.81	uM	Adult (>18 years old)	Both	Normal	HMDB	21359215
Human Blood	Detected and Quantified	59	3	uM	Adult (>18 years old)	Both	Normal	HMDB	20671299
Human All tissues	Detected but not Quantified				Not Specified	Not Specified	Normal	HMDB	34986597

External Links

HMDB ID

HMDB0010368

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB027520

KNApSAcK ID

Not Available

Chemspider ID

24769460

KEGG Compound ID

C02530

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5898

PubChem Compound

53480457

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Ekman S, Lundberg B: The transfer of lipids from protein-free lipoprotein models to human fibroblasts in culture. Biochim Biophys Acta. 1987 Sep 25;921(2):347-55. doi: 10.1016/0005-2760(87)90036-1. [PubMed:3651492 ]
Mensink RP: Effects of stearic acid on plasma lipid and lipoproteins in humans. Lipids. 2005 Dec;40(12):1201-5. doi: 10.1007/s11745-005-1486-x. [PubMed:16477803 ]
Denke MA: Dietary fats, fatty acids, and their effects on lipoproteins. Curr Atheroscler Rep. 2006 Nov;8(6):466-71. doi: 10.1007/s11883-006-0021-0. [PubMed:17045072 ]

Showing metabocard for CE(18:0) (MMDBc0047803)

MOL for #<Metabolite:0x0000556b69341640>

3D MOL for #<Metabolite:0x0000556b69341640>

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3D PDB for #<Metabolite:0x0000556b69341640>

SMILES for #<Metabolite:0x0000556b69341640>

INCHI for #<Metabolite:0x0000556b69341640>

Structure for #<Metabolite:0x0000556b69341640>

3D Structure for #<Metabolite:0x0000556b69341640>