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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2014-04-11 22:17:44 UTC

Update Date

2022-11-30 19:11:56 UTC

HMDB ID

HMDB0061669

Secondary Accession Numbers

HMDB61669

Metabolite Identification

Common Name

CE(DiMe(13,5))

Description

CE(DiMe(13,5)) 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


  Mrv1652303032021532D          

 54 58  0  0  0  0            999 V2000
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4707   -4.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6423   -3.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0228   -4.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8433   -4.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6103   -5.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8033   -5.3580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9458   -6.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7663   -6.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1019   -7.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9223   -7.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2579   -7.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3260   -2.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1854   -1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8499   -0.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294   -0.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9924   -1.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5445   -1.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2474   -2.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0543   -2.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3093   -3.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1162   -3.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3712   -4.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6683   -2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  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 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 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  1 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 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
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 31 45  1  0  0  0  0
 45 46  1  0  0  0  0
 28 46  1  0  0  0  0
 38 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
M  END

HMDB0061669
     RDKit          3D
CE(DiMe(13,5))
140144  0  0  0  0  0  0  0  0999 V2000
   16.8830    0.5622   -0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5014    0.9317   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4289   -0.0083   -0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6746   -1.4051    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5567   -2.3441   -0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2440   -1.7825    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3725   -1.1343   -0.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3420   -0.7695    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1298    0.0102   -0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3191    1.4218    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2935    2.4260   -0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9241    2.7976   -1.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3246    1.7909   -2.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0285    1.2028   -1.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5342    0.2140   -2.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2966   -0.5316   -2.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0034    0.1391   -2.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.1714   -1.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0455    0.7177   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1686   -0.3780    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7497    0.0306    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3776    1.1968    0.1568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2690   -0.8769    0.7056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5962   -0.4354    0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3702   -1.1720   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362   -0.9490   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4507   -1.0535    1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1868   -2.4741    1.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6617   -0.1422    1.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1619    0.9433    2.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5760    1.3475    2.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3944    0.0517    2.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9124   -0.8524    1.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4674   -0.3199   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9684   -0.6464   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6116    0.1986    0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8150    1.6030    0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9470   -0.3197    1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8361   -0.9323    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1269   -1.3815    1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2388    0.0423   -0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1391   -0.6170   -1.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4965    0.2720   -2.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2240    1.5304   -2.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5958    2.5954   -1.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6611    1.2929   -2.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5609   -1.3567    2.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5055   -0.6068    3.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8479    0.3113    2.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2370   -0.5050    2.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5378   -1.2086    1.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6099   -1.0159    2.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7534   -1.8546    1.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3892   -2.4946    2.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8304    0.0954   -1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4699    1.5176   -0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4133   -0.0562    0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2623    1.9447   -0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4556    1.0591    1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4181   -0.0408   -1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4658    0.3471   -0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6297   -1.8137   -0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6068   -1.3575    1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5008   -2.3887   -1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6815   -3.3185    0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2493   -0.4703   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2173   -0.0956   -1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4543    1.4234    1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3593    1.7825   -0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6068    3.3938    0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3796    2.1374    0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8670    3.1614   -2.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2006    3.6806   -1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0245    1.0565   -2.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0065    2.3717   -3.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2312    0.7534   -0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3936    2.0773   -1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4979    0.7470   -3.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4048   -0.5087   -3.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4994   -1.2569   -1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1811   -1.2726   -3.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7853    0.6470   -3.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120   -0.6600   -2.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2121    2.1477   -1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629    1.3916   -1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686    1.5943    0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1093    0.3584    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2828   -1.2967   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431   -0.7130    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353    0.6570    0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0730   -2.2627   -0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9751   -0.8093   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0417    0.0240   -0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2853   -1.7427   -0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1640   -2.4222    2.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0307   -3.1019    1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2295   -2.8807    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5453    1.6042    3.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9811    1.9831    2.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6055    1.8719    1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1152   -0.4622    3.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4597   -1.8355    1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0934   -0.8274   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
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 54140  1  0
M  END


  Mrv1652303032021532D          

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M  END
> <DATABASE_ID>
HMDB0061669

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC1=C(C)C(C)=C(CCCCCCCCCCCCC(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C51H86O3/c1-9-10-19-25-47-39(5)40(6)48(54-47)26-20-17-15-13-11-12-14-16-18-21-27-49(52)53-42-32-34-50(7)41(36-42)28-29-43-45-31-30-44(38(4)24-22-23-37(2)3)51(45,8)35-33-46(43)50/h28,37-38,42-46H,9-27,29-36H2,1-8H3

> <INCHI_KEY>
ADQOGFYBAPVIFH-UHFFFAOYSA-N

> <FORMULA>
C51H86O3

> <MOLECULAR_WEIGHT>
747.2267

> <EXACT_MASS>
746.657696618

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
99.18380977846766

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl 13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoate

> <ALOGPS_LOGP>
10.41

> <JCHEM_LOGP>
16.26558125133333

> <ALOGPS_LOGS>
-5.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5779241108929813

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
231.20490000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl 13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061669
     RDKit          3D
CE(DiMe(13,5))
140144  0  0  0  0  0  0  0  0999 V2000
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   15.5014    0.9317   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4289   -0.0083   -0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6746   -1.4051    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5567   -2.3441   -0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2440   -1.7825    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3725   -1.1343   -0.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3420   -0.7695    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1298    0.0102   -0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3191    1.4218    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2935    2.4260   -0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9241    2.7976   -1.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3246    1.7909   -2.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0285    1.2028   -1.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0034    0.1391   -2.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7497    0.0306    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 03-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAR-20         0                                  
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HETATM   45  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -9.319  -3.140   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -10.350  -1.995   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -9.795  -4.604   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -11.301  -4.924   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -11.777  -6.389   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -13.284  -6.709   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -13.760  -8.174   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -14.314  -5.565   0.000  0.00  0.00           C+0
CONECT    1    2   28                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21   16                                                       
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28    1   29   46                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33   45                                             
CONECT   32   31                                                            
CONECT   33   31   34   42                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38   41                                             
CONECT   37   36                                                            
CONECT   38   36   39   47                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36   42                                                  
CONECT   42   41   33   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   31   46                                                  
CONECT   46   45   28                                                       
CONECT   47   38   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END

COMPND    HMDB0061669
HETATM    1  C1  UNL     1      16.883   0.562  -0.514  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.501   0.932  -0.078  1.00  0.00           C  
HETATM    3  C3  UNL     1      14.429  -0.008  -0.518  1.00  0.00           C  
HETATM    4  C4  UNL     1      14.675  -1.405   0.035  1.00  0.00           C  
HETATM    5  C5  UNL     1      13.557  -2.344  -0.430  1.00  0.00           C  
HETATM    6  C6  UNL     1      12.244  -1.782   0.082  1.00  0.00           C  
HETATM    7  O1  UNL     1      11.372  -1.134  -0.637  1.00  0.00           O  
HETATM    8  C7  UNL     1      10.342  -0.770   0.065  1.00  0.00           C  
HETATM    9  C8  UNL     1       9.130   0.010  -0.451  1.00  0.00           C  
HETATM   10  C9  UNL     1       9.319   1.422   0.008  1.00  0.00           C  
HETATM   11  C10 UNL     1       8.293   2.426  -0.289  1.00  0.00           C  
HETATM   12  C11 UNL     1       7.924   2.798  -1.660  1.00  0.00           C  
HETATM   13  C12 UNL     1       7.325   1.791  -2.569  1.00  0.00           C  
HETATM   14  C13 UNL     1       6.028   1.203  -1.989  1.00  0.00           C  
HETATM   15  C14 UNL     1       5.534   0.214  -2.986  1.00  0.00           C  
HETATM   16  C15 UNL     1       4.297  -0.532  -2.701  1.00  0.00           C  
HETATM   17  C16 UNL     1       3.003   0.139  -2.574  1.00  0.00           C  
HETATM   18  C17 UNL     1       2.799   1.171  -1.527  1.00  0.00           C  
HETATM   19  C18 UNL     1       3.046   0.718  -0.132  1.00  0.00           C  
HETATM   20  C19 UNL     1       2.169  -0.378   0.331  1.00  0.00           C  
HETATM   21  C20 UNL     1       0.750   0.031   0.387  1.00  0.00           C  
HETATM   22  O2  UNL     1       0.378   1.197   0.157  1.00  0.00           O  
HETATM   23  O3  UNL     1      -0.269  -0.877   0.706  1.00  0.00           O  
HETATM   24  C21 UNL     1      -1.596  -0.435   0.743  1.00  0.00           C  
HETATM   25  C22 UNL     1      -2.370  -1.172  -0.297  1.00  0.00           C  
HETATM   26  C23 UNL     1      -3.836  -0.949  -0.328  1.00  0.00           C  
HETATM   27  C24 UNL     1      -4.451  -1.053   1.061  1.00  0.00           C  
HETATM   28  C25 UNL     1      -4.187  -2.474   1.546  1.00  0.00           C  
HETATM   29  C26 UNL     1      -3.662  -0.142   1.899  1.00  0.00           C  
HETATM   30  C27 UNL     1      -4.162   0.943   2.413  1.00  0.00           C  
HETATM   31  C28 UNL     1      -5.576   1.348   2.193  1.00  0.00           C  
HETATM   32  C29 UNL     1      -6.394   0.052   2.138  1.00  0.00           C  
HETATM   33  C30 UNL     1      -5.912  -0.852   1.061  1.00  0.00           C  
HETATM   34  C31 UNL     1      -6.467  -0.320  -0.243  1.00  0.00           C  
HETATM   35  C32 UNL     1      -7.968  -0.646  -0.164  1.00  0.00           C  
HETATM   36  C33 UNL     1      -8.612   0.199   0.873  1.00  0.00           C  
HETATM   37  C34 UNL     1      -8.815   1.603   0.304  1.00  0.00           C  
HETATM   38  C35 UNL     1      -9.947  -0.320   1.313  1.00  0.00           C  
HETATM   39  C36 UNL     1     -10.836  -0.932   0.302  1.00  0.00           C  
HETATM   40  C37 UNL     1     -12.127  -1.381   1.016  1.00  0.00           C  
HETATM   41  C38 UNL     1     -11.239   0.042  -0.785  1.00  0.00           C  
HETATM   42  C39 UNL     1     -12.139  -0.617  -1.800  1.00  0.00           C  
HETATM   43  C40 UNL     1     -12.497   0.272  -2.913  1.00  0.00           C  
HETATM   44  C41 UNL     1     -13.224   1.530  -2.693  1.00  0.00           C  
HETATM   45  C42 UNL     1     -12.596   2.595  -1.866  1.00  0.00           C  
HETATM   46  C43 UNL     1     -14.661   1.293  -2.212  1.00  0.00           C  
HETATM   47  C44 UNL     1      -9.561  -1.357   2.376  1.00  0.00           C  
HETATM   48  C45 UNL     1      -8.506  -0.607   3.149  1.00  0.00           C  
HETATM   49  C46 UNL     1      -7.848   0.311   2.173  1.00  0.00           C  
HETATM   50  C47 UNL     1      -2.237  -0.505   2.118  1.00  0.00           C  
HETATM   51  C48 UNL     1      10.538  -1.209   1.355  1.00  0.00           C  
HETATM   52  C49 UNL     1       9.610  -1.016   2.508  1.00  0.00           C  
HETATM   53  C50 UNL     1      11.753  -1.855   1.362  1.00  0.00           C  
HETATM   54  C51 UNL     1      12.389  -2.495   2.526  1.00  0.00           C  
HETATM   55  H1  UNL     1      16.830   0.095  -1.523  1.00  0.00           H  
HETATM   56  H2  UNL     1      17.470   1.518  -0.632  1.00  0.00           H  
HETATM   57  H3  UNL     1      17.413  -0.056   0.216  1.00  0.00           H  
HETATM   58  H4  UNL     1      15.262   1.945  -0.482  1.00  0.00           H  
HETATM   59  H5  UNL     1      15.456   1.059   1.034  1.00  0.00           H  
HETATM   60  H6  UNL     1      14.418  -0.041  -1.618  1.00  0.00           H  
HETATM   61  H7  UNL     1      13.466   0.347  -0.077  1.00  0.00           H  
HETATM   62  H8  UNL     1      15.630  -1.814  -0.338  1.00  0.00           H  
HETATM   63  H9  UNL     1      14.607  -1.357   1.140  1.00  0.00           H  
HETATM   64  H10 UNL     1      13.501  -2.389  -1.519  1.00  0.00           H  
HETATM   65  H11 UNL     1      13.682  -3.318   0.084  1.00  0.00           H  
HETATM   66  H12 UNL     1       8.249  -0.470  -0.021  1.00  0.00           H  
HETATM   67  H13 UNL     1       9.217  -0.096  -1.539  1.00  0.00           H  
HETATM   68  H14 UNL     1       9.454   1.423   1.146  1.00  0.00           H  
HETATM   69  H15 UNL     1      10.359   1.783  -0.325  1.00  0.00           H  
HETATM   70  H16 UNL     1       8.607   3.394   0.229  1.00  0.00           H  
HETATM   71  H17 UNL     1       7.380   2.137   0.330  1.00  0.00           H  
HETATM   72  H18 UNL     1       8.867   3.161  -2.190  1.00  0.00           H  
HETATM   73  H19 UNL     1       7.201   3.681  -1.634  1.00  0.00           H  
HETATM   74  H20 UNL     1       8.024   1.056  -2.928  1.00  0.00           H  
HETATM   75  H21 UNL     1       7.006   2.372  -3.501  1.00  0.00           H  
HETATM   76  H22 UNL     1       6.231   0.753  -0.990  1.00  0.00           H  
HETATM   77  H23 UNL     1       5.394   2.077  -1.805  1.00  0.00           H  
HETATM   78  H24 UNL     1       5.498   0.747  -3.987  1.00  0.00           H  
HETATM   79  H25 UNL     1       6.405  -0.509  -3.151  1.00  0.00           H  
HETATM   80  H26 UNL     1       4.499  -1.257  -1.848  1.00  0.00           H  
HETATM   81  H27 UNL     1       4.181  -1.273  -3.573  1.00  0.00           H  
HETATM   82  H28 UNL     1       2.785   0.647  -3.560  1.00  0.00           H  
HETATM   83  H29 UNL     1       2.212  -0.660  -2.489  1.00  0.00           H  
HETATM   84  H30 UNL     1       3.212   2.148  -1.808  1.00  0.00           H  
HETATM   85  H31 UNL     1       1.663   1.392  -1.586  1.00  0.00           H  
HETATM   86  H32 UNL     1       2.969   1.594   0.584  1.00  0.00           H  
HETATM   87  H33 UNL     1       4.109   0.358   0.012  1.00  0.00           H  
HETATM   88  H34 UNL     1       2.283  -1.297  -0.303  1.00  0.00           H  
HETATM   89  H35 UNL     1       2.443  -0.713   1.362  1.00  0.00           H  
HETATM   90  H36 UNL     1      -1.635   0.657   0.478  1.00  0.00           H  
HETATM   91  H37 UNL     1      -2.073  -2.263  -0.311  1.00  0.00           H  
HETATM   92  H38 UNL     1      -1.975  -0.809  -1.296  1.00  0.00           H  
HETATM   93  H39 UNL     1      -4.042   0.024  -0.784  1.00  0.00           H  
HETATM   94  H40 UNL     1      -4.285  -1.743  -0.967  1.00  0.00           H  
HETATM   95  H41 UNL     1      -4.164  -2.422   2.652  1.00  0.00           H  
HETATM   96  H42 UNL     1      -5.031  -3.102   1.217  1.00  0.00           H  
HETATM   97  H43 UNL     1      -3.229  -2.881   1.230  1.00  0.00           H  
HETATM   98  H44 UNL     1      -3.545   1.604   3.037  1.00  0.00           H  
HETATM   99  H45 UNL     1      -5.981   1.983   2.981  1.00  0.00           H  
HETATM  100  H46 UNL     1      -5.606   1.872   1.220  1.00  0.00           H  
HETATM  101  H47 UNL     1      -6.115  -0.462   3.110  1.00  0.00           H  
HETATM  102  H48 UNL     1      -6.460  -1.836   1.226  1.00  0.00           H  
HETATM  103  H49 UNL     1      -6.093  -0.827  -1.135  1.00  0.00           H  
HETATM  104  H50 UNL     1      -6.399   0.775  -0.316  1.00  0.00           H  
HETATM  105  H51 UNL     1      -8.344  -0.454  -1.162  1.00  0.00           H  
HETATM  106  H52 UNL     1      -7.985  -1.740   0.094  1.00  0.00           H  
HETATM  107  H53 UNL     1      -9.855   1.936   0.382  1.00  0.00           H  
HETATM  108  H54 UNL     1      -8.492   1.617  -0.741  1.00  0.00           H  
HETATM  109  H55 UNL     1      -8.233   2.344   0.919  1.00  0.00           H  
HETATM  110  H56 UNL     1     -10.459   0.493   1.884  1.00  0.00           H  
HETATM  111  H57 UNL     1     -10.414  -1.807  -0.213  1.00  0.00           H  
HETATM  112  H58 UNL     1     -13.014  -0.815   0.632  1.00  0.00           H  
HETATM  113  H59 UNL     1     -12.035  -1.089   2.062  1.00  0.00           H  
HETATM  114  H60 UNL     1     -12.303  -2.439   0.816  1.00  0.00           H  
HETATM  115  H61 UNL     1     -11.873   0.856  -0.320  1.00  0.00           H  
HETATM  116  H62 UNL     1     -10.416   0.513  -1.312  1.00  0.00           H  
HETATM  117  H63 UNL     1     -11.541  -1.477  -2.257  1.00  0.00           H  
HETATM  118  H64 UNL     1     -13.044  -1.037  -1.301  1.00  0.00           H  
HETATM  119  H65 UNL     1     -13.026  -0.347  -3.724  1.00  0.00           H  
HETATM  120  H66 UNL     1     -11.530   0.538  -3.459  1.00  0.00           H  
HETATM  121  H67 UNL     1     -13.382   1.989  -3.727  1.00  0.00           H  
HETATM  122  H68 UNL     1     -12.808   3.627  -2.335  1.00  0.00           H  
HETATM  123  H69 UNL     1     -13.109   2.715  -0.868  1.00  0.00           H  
HETATM  124  H70 UNL     1     -11.506   2.586  -1.793  1.00  0.00           H  
HETATM  125  H71 UNL     1     -14.659   0.862  -1.201  1.00  0.00           H  
HETATM  126  H72 UNL     1     -15.158   0.678  -2.970  1.00  0.00           H  
HETATM  127  H73 UNL     1     -15.153   2.286  -2.219  1.00  0.00           H  
HETATM  128  H74 UNL     1      -9.148  -2.283   1.929  1.00  0.00           H  
HETATM  129  H75 UNL     1     -10.419  -1.597   3.012  1.00  0.00           H  
HETATM  130  H76 UNL     1      -7.799  -1.325   3.602  1.00  0.00           H  
HETATM  131  H77 UNL     1      -9.019   0.009   3.919  1.00  0.00           H  
HETATM  132  H78 UNL     1      -7.966   1.397   2.501  1.00  0.00           H  
HETATM  133  H79 UNL     1      -1.784   0.264   2.761  1.00  0.00           H  
HETATM  134  H80 UNL     1      -2.218  -1.517   2.540  1.00  0.00           H  
HETATM  135  H81 UNL     1       8.562  -0.919   2.155  1.00  0.00           H  
HETATM  136  H82 UNL     1       9.670  -1.978   3.086  1.00  0.00           H  
HETATM  137  H83 UNL     1       9.901  -0.136   3.107  1.00  0.00           H  
HETATM  138  H84 UNL     1      11.694  -3.185   3.053  1.00  0.00           H  
HETATM  139  H85 UNL     1      13.262  -3.087   2.188  1.00  0.00           H  
HETATM  140  H86 UNL     1      12.659  -1.720   3.278  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3   58   59
CONECT    3    4   60   61
CONECT    4    5   62   63
CONECT    5    6   64   65
CONECT    6    7   53   53
CONECT    7    8
CONECT    8    9   51   51
CONECT    9   10   66   67
CONECT   10   11   68   69
CONECT   11   12   70   71
CONECT   12   13   72   73
CONECT   13   14   74   75
CONECT   14   15   76   77
CONECT   15   16   78   79
CONECT   16   17   80   81
CONECT   17   18   82   83
CONECT   18   19   84   85
CONECT   19   20   86   87
CONECT   20   21   88   89
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25   50   90
CONECT   25   26   91   92
CONECT   26   27   93   94
CONECT   27   28   29   33
CONECT   28   95   96   97
CONECT   29   30   30   50
CONECT   30   31   98
CONECT   31   32   99  100
CONECT   32   33   49  101
CONECT   33   34  102
CONECT   34   35  103  104
CONECT   35   36  105  106
CONECT   36   37   38   49
CONECT   37  107  108  109
CONECT   38   39   47  110
CONECT   39   40   41  111
CONECT   40  112  113  114
CONECT   41   42  115  116
CONECT   42   43  117  118
CONECT   43   44  119  120
CONECT   44   45   46  121
CONECT   45  122  123  124
CONECT   46  125  126  127
CONECT   47   48  128  129
CONECT   48   49  130  131
CONECT   49  132
CONECT   50  133  134
CONECT   51   52   53
CONECT   52  135  136  137
CONECT   53   54
CONECT   54  138  139  140
END

HMDB0061669
     RDKit          3D
CE(DiMe(13,5))
140144  0  0  0  0  0  0  0  0999 V2000
   16.8830    0.5622   -0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5014    0.9317   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4289   -0.0083   -0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6746   -1.4051    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5567   -2.3441   -0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2440   -1.7825    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3725   -1.1343   -0.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3420   -0.7695    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1298    0.0102   -0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3191    1.4218    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2935    2.4260   -0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9241    2.7976   -1.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3246    1.7909   -2.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0285    1.2028   -1.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5342    0.2140   -2.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2966   -0.5316   -2.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0034    0.1391   -2.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cholesteryl ester	HMDB
Cholest-5-en-3β-yl(14,17-epoxy-15-methyldocosa-14,16-dienoate)	HMDB
Cholesteryl ester(dime(13,5))	HMDB
14,17-Epoxy-15-methic aciddocosa-14,16-dienoyl	HMDB
Cholesteryl 1-14,17-epoxy-15-methic aciddocosa-14,16-dienoyl	HMDB
14,17-Epoxy-15-methatedocosa-14,16-dienoyl	HMDB
Cholesteryl 1-14,17-epoxy-15-methatedocosa-14,16-dienoyl	HMDB
CE(dime(13,5)/0:0)	HMDB
DiMe(13,5) ce	HMDB
Cholesterol ester(dime(13,5)/0:0)	HMDB
DiMe(13,5) cholesterol ester	HMDB
Cholesteryl ester(dime(13,5)/0:0)	HMDB
DiMe(13,5) cholesteryl ester	HMDB
1-14,17-Epoxy-15-methyldocosa-14,16-dienoyl-cholesterol	HMDB
Cholest-5-en-3b-yl(14,17-epoxy-15-methyldocosa-14,16-dienoate)	HMDB
Cholest-5-en-3β-yl(14,17-epoxy-15-methyldocosa-14,16-dienoic acid)	HMDB
Cholest-5-en-3b-yl(14,17-epoxy-15-methyldocosa-14,16-dienoic acid)	HMDB

Chemical Formula

C₅₁H₈₆O₃

Average Molecular Weight

747.2267

Monoisotopic Molecular Weight

746.657696618

IUPAC Name

2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl 13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoate

Traditional Name

2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl 13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoate

CAS Registry Number

Not Available

SMILES

CCCCCC1=C(C)C(C)=C(CCCCCCCCCCCCC(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)O1

InChI Identifier

InChI=1S/C51H86O3/c1-9-10-19-25-47-39(5)40(6)48(54-47)26-20-17-15-13-11-12-14-16-18-21-27-49(52)53-42-32-34-50(7)41(36-42)28-29-43-45-31-30-44(38(4)24-22-23-37(2)3)51(45,8)35-33-46(43)50/h28,37-38,42-46H,9-27,29-36H2,1-8H3

InChI Key

ADQOGFYBAPVIFH-UHFFFAOYSA-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
Furanoid fatty acid
Fatty acyl
Furan
Heteroaromatic compound
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Health effect

Cancer

Circulatory system disorder

Cardiac disorder

Cardiovascular disease (HMDB: HMDB0061669)

Atherosclerosis (HMDB: HMDB0061669)

Disposition

Biological location

Biofluid or Excreta

Urine (HMDB: HMDB0061669)

Tissue substructure

Hepatic tissue (HMDB: HMDB0061669)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 5318997)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0061669)

Source

Endogenous

Endogenous (HMDB: HMDB0061669)

Animal

Animal (HMDB: HMDB0061669)

Exogenous

Food

Food (HMDB: HMDB0061669)

Animal origin

Bovine

Swine

Wild boar (FooDB: FOOD00307)
Domestic pig (FooDB: FOOD00536)

Poultry

Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)

Venison

Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)
Deer (FooDB: FOOD00524)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Caprae

Domestic goat (FooDB: FOOD00529)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0061669)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0061669)

Cellular process

Cell signaling (HMDB: HMDB0061669)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0061669)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0061669)

Molecular messenger

Signaling molecule (HMDB: HMDB0061669)

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	0.0011 g/L	ALOGPS
logP	10.41	ALOGPS
logP	16.27	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	39.44 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	231.2 m³·mol⁻¹	ChemAxon
Polarizability	99.18 Å³	ChemAxon
Number of Rings	5	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]+	280.51	31661259
DarkChem	[M-H]-	270.696	31661259
DeepCCS	[M+H]+	292.722	30932474
DeepCCS	[M-H]-	290.397	30932474
DeepCCS	[M-2H]-	323.592	30932474
DeepCCS	[M+Na]+	298.462	30932474
AllCCS	[M+H]+	283.5	32859911
AllCCS	[M+H-H2O]+	283.2	32859911
AllCCS	[M+NH4]+	283.8	32859911
AllCCS	[M+Na]+	283.8	32859911
AllCCS	[M-H]-	226.0	32859911
AllCCS	[M+Na-2H]-	233.3	32859911
AllCCS	[M+HCOO]-	241.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
CE(DiMe(13,5))	CCCCCC1=C(C)C(C)=C(CCCCCCCCCCCCC(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)O1	4961.4	Standard polar	33892256
CE(DiMe(13,5))	CCCCCC1=C(C)C(C)=C(CCCCCCCCCCCCC(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)O1	5297.7	Standard non polar	33892256
CE(DiMe(13,5))	CCCCCC1=C(C)C(C)=C(CCCCCCCCCCCCC(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)O1	5267.7	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(DiMe(13,5)) 10V, Positive-QTOF	splash10-00kb-1009001600-3843e8ae693c8e7fc824	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(DiMe(13,5)) 20V, Positive-QTOF	splash10-0670-2209001000-3b0b616b42d5cc5e19c1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(DiMe(13,5)) 40V, Positive-QTOF	splash10-0ar9-4109001000-b642be9ad39b8f4e0c4e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(DiMe(13,5)) 10V, Negative-QTOF	splash10-0002-0006000900-5aa8b698575be44a3632	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(DiMe(13,5)) 20V, Negative-QTOF	splash10-000i-0109000200-3a3042c3eebf616a4ecc	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(DiMe(13,5)) 40V, Negative-QTOF	splash10-00kr-0109000000-6a158b20d7ee5d14683d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(DiMe(13,5)) 10V, Positive-QTOF	splash10-014j-1029011500-038e9fe6ffd709d41403	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(DiMe(13,5)) 20V, Positive-QTOF	splash10-052f-9016002300-dd035d5487529a960e22	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(DiMe(13,5)) 40V, Positive-QTOF	splash10-0a4i-7930111100-bc4baefcc05e45eed262	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(DiMe(13,5)) 10V, Negative-QTOF	splash10-0002-0002000900-c9bec87226cd6906b60e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(DiMe(13,5)) 20V, Negative-QTOF	splash10-0002-0004002900-9fafda5b94d4b77ed174	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(DiMe(13,5)) 40V, Negative-QTOF	splash10-05g0-2902102300-591e688aa014eb3018de	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB034831

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

131770398

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

Spiteller G: Furan fatty acids: occurrence, synthesis, and reactions. Are furan fatty acids responsible for the cardioprotective effects of a fish diet? Lipids. 2005 Aug;40(8):755-71. [PubMed:16296395 ]
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.
The AOCS Lipid Library [Link]

Showing metabocard for CE(DiMe(13,5)) (HMDB0061669)

MOL for HMDB0061669 (CE(DiMe(13,5)))

3D MOL for HMDB0061669 (CE(DiMe(13,5)))

3D SDF for HMDB0061669 (CE(DiMe(13,5)))

3D-SDF for HMDB0061669 (CE(DiMe(13,5)))

PDB for HMDB0061669 (CE(DiMe(13,5)))

3D PDB for HMDB0061669 (CE(DiMe(13,5)))

SMILES for HMDB0061669 (CE(DiMe(13,5)))

INCHI for HMDB0061669 (CE(DiMe(13,5)))

Structure for HMDB0061669 (CE(DiMe(13,5)))

3D Structure for HMDB0061669 (CE(DiMe(13,5)))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra