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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-08 16:38:57 UTC

Update Date

2022-11-30 19:24:25 UTC

HMDB ID

HMDB0112198

Secondary Accession Numbers

None

Metabolite Identification

Common Name

CE(11:1D5)

Description

CE(11:1D5) is an unsaturated furan fatty acid ester of cholesterol or simply a cholesteryl ester (CE). Cholesteryl esters are much less polar than free cholesterol and appear to be the preferred form for transport in plasma and for storage. Cholesteryl esters do not contribute to membranes but are packed into intracellular lipid particles or lipoprotein particles. Because of the mechanism of synthesis, plasma cholesteryl esters tend to contain relatively high proportions of C18 fatty acids. Cholesteryl esters are major constituents of the adrenal glands and they also accumulate in the fatty lesions of atherosclerotic plaques. Cholesteryl esters are also major constituents of the lipoprotein particles carried in blood (HDL, LDL, VLDL). The cholesteryl 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 cholesteryl 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, cholesteryl 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 cholesteryl esters from CoA esters of fatty acids and cholesterol. Cholesteryl 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. The shorthand notation for CE(11:1D5) refers to the furan fatty acid's 11-carbon carboxyalkenyl moiety, the dimethyl substitutions in the 3- and 4-positions of its furan moiety, and its 5-carbon alkyl moiety.

Structure

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


  Mrv1652309081718382D          

 54 58  0  0  0  0            999 V2000
    7.1132   -3.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5440    7.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1850    7.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0612    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6985    0.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4976    1.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6599    4.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7776   -2.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9572   -2.1731    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
   -0.0000    1.6500    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
    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
    5.6216   -1.4194    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
  -10.6751    6.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4821    6.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4202    5.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8011   -1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
   -7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8432    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3583    3.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    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
   -5.7158    3.3000    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
   -5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7370    7.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6132    5.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    0.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260    0.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3583    4.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    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
   -6.4302    2.8875    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
   -3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586   -0.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 10  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  2  0  0  0  0
 25 19  1  0  0  0  0
 27 26  1  0  0  0  0
 29 28  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 35  2  1  0  0  0  0
 35  3  1  0  0  0  0
 35 21  1  0  0  0  0
 36  4  1  0  0  0  0
 36 22  1  0  0  0  0
 37  5  1  0  0  0  0
 38  6  1  0  0  0  0
 38 37  1  0  0  0  0
 39 26  2  0  0  0  0
 39 34  1  0  0  0  0
 40 30  1  0  0  0  0
 40 34  1  0  0  0  0
 41 27  1  0  0  0  0
 42 28  1  0  0  0  0
 42 36  1  0  0  0  0
 43 29  1  0  0  0  0
 43 41  1  0  0  0  0
 44 31  1  0  0  0  0
 44 41  1  0  0  0  0
 45 23  1  0  0  0  0
 45 37  2  0  0  0  0
 46 24  1  0  0  0  0
 46 38  2  0  0  0  0
 47 25  1  0  0  0  0
 48  7  1  0  0  0  0
 48 32  1  0  0  0  0
 48 39  1  0  0  0  0
 48 44  1  0  0  0  0
 49  8  1  0  0  0  0
 49 33  1  0  0  0  0
 49 42  1  0  0  0  0
 49 43  1  0  0  0  0
 50 47  2  0  0  0  0
 51 40  1  0  0  0  0
 51 47  1  0  0  0  0
 52 45  1  0  0  0  0
 52 46  1  0  0  0  0
 53 18  1  0  0  0  0
 54 24  1  0  0  0  0
M  END

HMDB0112198
     RDKit          3D
CE(11:1D5)
132136  0  0  0  0  0  0  0  0999 V2000
   18.3634    1.1546    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0046    0.5322    0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3926    0.0207   -0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0439   -0.6168   -0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0937    0.3864    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7319   -0.2297    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6835   -0.0009   -0.5312 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6404   -0.6752   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2895   -0.6869   -0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9584    0.0255   -1.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6355    0.0931   -2.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1649    1.5544   -2.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0136    1.9794   -0.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9601    1.1143   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7744    1.4949    1.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7170    0.6409    1.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992    0.8094    1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187   -0.0334    1.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550    0.2031    1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0426    0.9748    0.1315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1640   -0.3883    1.4336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3511   -0.1244    0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530    0.6537    1.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045    0.3875    1.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0454    0.1472    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5670    1.2709   -0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3691   -1.1383   -0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9405   -2.1073   -1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3265   -2.0782   -1.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9253   -0.7322   -1.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5365   -0.0985   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3528    1.1254    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2360    1.5364   -0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1438    0.4886   -1.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4765    0.7781   -2.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3937    0.2538   -0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5532    1.0459   -0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3533    2.5537   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9229    0.7289   -0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5361   -0.5609   -0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9760   -0.6955   -0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9778   -0.6267    1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1228   -1.7500    1.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4233   -0.7881    1.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5780   -1.2168   -0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1042   -1.7063   -0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4216   -0.8376   -1.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9529   -1.3552    0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0297   -1.4003    0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2044   -2.3287    1.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3828   -1.1289    1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2499   -1.6775    2.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2836    2.2611    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0752    1.0122    1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8131    0.7502   -0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1320   -0.3071    1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4096    1.3069    1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0852   -0.7200   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2817    0.8730   -1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0961   -1.5560    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6863   -0.9118   -1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0016    1.2121   -0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4414    0.8255    0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5229   -1.3036   -0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7415    0.6517   -2.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8963   -0.6036   -2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7745   -0.0752   -3.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2462    1.7368   -2.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9614    2.1973   -2.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9806    1.7902   -0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7635    3.0358   -0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2578    0.0486   -0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501    1.2353   -0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7474    1.2787    1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6082    2.5762    1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5662    0.8700    2.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0682   -0.4250    1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4285    0.4870    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832    1.8652    1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366    0.1668    2.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6204   -1.1034    1.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0477    0.5920   -0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9843    0.4483    2.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0788    1.7563    1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0565   -0.4620    2.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2645    1.3177    1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3506    1.7849   -1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9516    2.0211   -0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8823    0.8350   -1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3182   -3.0081   -1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9407   -2.9038   -1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2550   -2.2618   -2.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5717   -0.0680   -2.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7464   -0.8172    0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6523    1.9703    0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9944    1.0566    1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7735    2.4629   -0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6634    1.9348   -1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5913    1.8279   -3.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2543    0.0903   -3.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5415    0.4592   -3.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1405    0.5813    0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309081718382D          

 54 58  0  0  0  0            999 V2000
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 53 18  1  0  0  0  0
 54 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0112198

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C)=C(\[H])C1=C(C)C(C)=C(CCCCC)O1

> <INCHI_IDENTIFIER>
InChI=1S/C49H80O3/c1-9-10-17-23-45-37(5)38(6)46(52-45)24-18-15-13-11-12-14-16-19-25-47(50)51-40-30-32-48(7)39(34-40)26-27-41-43-29-28-42(36(4)22-20-21-35(2)3)49(43,8)33-31-44(41)48/h18,24,26,35-36,40-44H,9-17,19-23,25,27-34H2,1-8H3/b24-18+

> <INCHI_KEY>
OJQJQQDJCPRQHP-HKOYGPOVSA-N

> <FORMULA>
C49H80O3

> <MOLECULAR_WEIGHT>
717.176

> <EXACT_MASS>
716.610746436

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
95.11579610305486

> <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 (10E)-11-(3,4-dimethyl-5-pentylfuran-2-yl)undec-10-enoate

> <ALOGPS_LOGP>
10.29

> <JCHEM_LOGP>
15.253129724666666

> <ALOGPS_LOGS>
-5.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6218131665668825

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
222.96550000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-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 (10E)-11-(3,4-dimethyl-5-pentylfuran-2-yl)undec-10-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0112198
     RDKit          3D
CE(11:1D5)
132136  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 08-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-17         0                                  
HETATM    1  C   UNK     0      13.278  -5.624   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -23.415  13.530   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -20.879  14.355   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -16.914  10.785   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.637   0.413   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.395   2.903   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -16.165   9.232   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.652  -4.217   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.120  -4.056   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.000   3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.494  -2.650   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -19.927  11.425   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -21.433  11.746   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -19.451   9.961   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.962  -2.489   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -13.337   3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -14.670   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -18.374   6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -17.469   5.684   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.336   5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -13.337   7.700   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -14.670   8.470   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.669   3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -21.909  13.210   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -17.945   9.641   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.106   0.252   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.075   1.396   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -14.670   5.390   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -17.469   8.176   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -16.004   6.160   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.336  -1.082   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -12.003   5.390   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -16.004   7.700   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -6.668   5.390   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -8.002   3.080   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       6.829  -0.762   0.000  0.00  0.00           O+0
HETATM   53  H   UNK     0       6.668   3.850   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.001   0.770   0.000  0.00  0.00           H+0
CONECT    1    9                                                            
CONECT    2   35                                                            
CONECT    3   35                                                            
CONECT    4   36                                                            
CONECT    5   37                                                            
CONECT    6   38                                                            
CONECT    7   48                                                            
CONECT    8   49                                                            
CONECT    9    1   10                                                       
CONECT   10    9   17                                                       
CONECT   11   12   13                                                       
CONECT   12   11   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   18                                                       
CONECT   16   14   19                                                       
CONECT   17   10   23                                                       
CONECT   18   15   24   53                                                  
CONECT   19   16   25                                                       
CONECT   20   21   22                                                       
CONECT   21   20   35                                                       
CONECT   22   20   36                                                       
CONECT   23   17   45                                                       
CONECT   24   18   46   54                                                  
CONECT   25   19   47                                                       
CONECT   26   27   39                                                       
CONECT   27   26   41                                                       
CONECT   28   29   42                                                       
CONECT   29   28   43                                                       
CONECT   30   32   40                                                       
CONECT   31   33   44                                                       
CONECT   32   30   48                                                       
CONECT   33   31   49                                                       
CONECT   34   39   40                                                       
CONECT   35    2    3   21                                                  
CONECT   36    4   22   42                                                  
CONECT   37    5   38   45                                                  
CONECT   38    6   37   46                                                  
CONECT   39   26   34   48                                                  
CONECT   40   30   34   51                                                  
CONECT   41   27   43   44                                                  
CONECT   42   28   36   49                                                  
CONECT   43   29   41   49                                                  
CONECT   44   31   41   48                                                  
CONECT   45   23   37   52                                                  
CONECT   46   24   38   52                                                  
CONECT   47   25   50   51                                                  
CONECT   48    7   32   39   44                                             
CONECT   49    8   33   42   43                                             
CONECT   50   47                                                            
CONECT   51   40   47                                                       
CONECT   52   45   46                                                       
CONECT   53   18                                                            
CONECT   54   24                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END

COMPND    HMDB0112198
HETATM    1  C1  UNL     1      18.363   1.155   0.245  1.00  0.00           C  
HETATM    2  C2  UNL     1      17.005   0.532   0.539  1.00  0.00           C  
HETATM    3  C3  UNL     1      16.393   0.021  -0.748  1.00  0.00           C  
HETATM    4  C4  UNL     1      15.044  -0.617  -0.557  1.00  0.00           C  
HETATM    5  C5  UNL     1      14.094   0.386   0.031  1.00  0.00           C  
HETATM    6  C6  UNL     1      12.732  -0.230   0.220  1.00  0.00           C  
HETATM    7  O1  UNL     1      11.684  -0.001  -0.531  1.00  0.00           O  
HETATM    8  C7  UNL     1      10.640  -0.675  -0.127  1.00  0.00           C  
HETATM    9  C8  UNL     1       9.290  -0.687  -0.700  1.00  0.00           C  
HETATM   10  C9  UNL     1       8.958   0.026  -1.739  1.00  0.00           C  
HETATM   11  C10 UNL     1       7.636   0.093  -2.400  1.00  0.00           C  
HETATM   12  C11 UNL     1       7.165   1.554  -2.301  1.00  0.00           C  
HETATM   13  C12 UNL     1       7.014   1.979  -0.855  1.00  0.00           C  
HETATM   14  C13 UNL     1       5.960   1.114  -0.182  1.00  0.00           C  
HETATM   15  C14 UNL     1       5.774   1.495   1.263  1.00  0.00           C  
HETATM   16  C15 UNL     1       4.717   0.641   1.884  1.00  0.00           C  
HETATM   17  C16 UNL     1       3.399   0.809   1.202  1.00  0.00           C  
HETATM   18  C17 UNL     1       2.319  -0.033   1.829  1.00  0.00           C  
HETATM   19  C18 UNL     1       1.055   0.203   1.104  1.00  0.00           C  
HETATM   20  O2  UNL     1       1.043   0.975   0.131  1.00  0.00           O  
HETATM   21  O3  UNL     1      -0.164  -0.388   1.434  1.00  0.00           O  
HETATM   22  C19 UNL     1      -1.351  -0.124   0.706  1.00  0.00           C  
HETATM   23  C20 UNL     1      -2.253   0.654   1.623  1.00  0.00           C  
HETATM   24  C21 UNL     1      -3.704   0.388   1.491  1.00  0.00           C  
HETATM   25  C22 UNL     1      -4.045   0.147   0.038  1.00  0.00           C  
HETATM   26  C23 UNL     1      -3.567   1.271  -0.813  1.00  0.00           C  
HETATM   27  C24 UNL     1      -3.369  -1.138  -0.320  1.00  0.00           C  
HETATM   28  C25 UNL     1      -3.941  -2.107  -1.017  1.00  0.00           C  
HETATM   29  C26 UNL     1      -5.327  -2.078  -1.550  1.00  0.00           C  
HETATM   30  C27 UNL     1      -5.925  -0.732  -1.311  1.00  0.00           C  
HETATM   31  C28 UNL     1      -5.536  -0.098  -0.021  1.00  0.00           C  
HETATM   32  C29 UNL     1      -6.353   1.125   0.210  1.00  0.00           C  
HETATM   33  C30 UNL     1      -7.236   1.536  -0.925  1.00  0.00           C  
HETATM   34  C31 UNL     1      -8.144   0.489  -1.453  1.00  0.00           C  
HETATM   35  C32 UNL     1      -8.477   0.778  -2.917  1.00  0.00           C  
HETATM   36  C33 UNL     1      -9.394   0.254  -0.614  1.00  0.00           C  
HETATM   37  C34 UNL     1     -10.553   1.046  -0.998  1.00  0.00           C  
HETATM   38  C35 UNL     1     -10.353   2.554  -0.841  1.00  0.00           C  
HETATM   39  C36 UNL     1     -11.923   0.729  -0.517  1.00  0.00           C  
HETATM   40  C37 UNL     1     -12.536  -0.561  -0.898  1.00  0.00           C  
HETATM   41  C38 UNL     1     -13.976  -0.695  -0.368  1.00  0.00           C  
HETATM   42  C39 UNL     1     -13.978  -0.627   1.130  1.00  0.00           C  
HETATM   43  C40 UNL     1     -13.123  -1.750   1.726  1.00  0.00           C  
HETATM   44  C41 UNL     1     -15.423  -0.788   1.592  1.00  0.00           C  
HETATM   45  C42 UNL     1      -9.578  -1.217  -0.612  1.00  0.00           C  
HETATM   46  C43 UNL     1      -8.104  -1.706  -0.491  1.00  0.00           C  
HETATM   47  C44 UNL     1      -7.422  -0.838  -1.479  1.00  0.00           C  
HETATM   48  C45 UNL     1      -1.953  -1.355   0.135  1.00  0.00           C  
HETATM   49  C46 UNL     1      11.030  -1.400   0.969  1.00  0.00           C  
HETATM   50  C47 UNL     1      10.204  -2.329   1.794  1.00  0.00           C  
HETATM   51  C48 UNL     1      12.383  -1.129   1.214  1.00  0.00           C  
HETATM   52  C49 UNL     1      13.250  -1.678   2.289  1.00  0.00           C  
HETATM   53  H1  UNL     1      18.284   2.261   0.106  1.00  0.00           H  
HETATM   54  H2  UNL     1      19.075   1.012   1.084  1.00  0.00           H  
HETATM   55  H3  UNL     1      18.813   0.750  -0.673  1.00  0.00           H  
HETATM   56  H4  UNL     1      17.132  -0.307   1.251  1.00  0.00           H  
HETATM   57  H5  UNL     1      16.410   1.307   1.020  1.00  0.00           H  
HETATM   58  H6  UNL     1      17.085  -0.720  -1.207  1.00  0.00           H  
HETATM   59  H7  UNL     1      16.282   0.873  -1.431  1.00  0.00           H  
HETATM   60  H8  UNL     1      15.096  -1.556   0.031  1.00  0.00           H  
HETATM   61  H9  UNL     1      14.686  -0.912  -1.564  1.00  0.00           H  
HETATM   62  H10 UNL     1      14.002   1.212  -0.711  1.00  0.00           H  
HETATM   63  H11 UNL     1      14.441   0.826   0.972  1.00  0.00           H  
HETATM   64  H12 UNL     1       8.523  -1.304  -0.260  1.00  0.00           H  
HETATM   65  H13 UNL     1       9.742   0.652  -2.183  1.00  0.00           H  
HETATM   66  H14 UNL     1       6.896  -0.604  -2.010  1.00  0.00           H  
HETATM   67  H15 UNL     1       7.775  -0.075  -3.495  1.00  0.00           H  
HETATM   68  H16 UNL     1       6.246   1.737  -2.856  1.00  0.00           H  
HETATM   69  H17 UNL     1       7.961   2.197  -2.739  1.00  0.00           H  
HETATM   70  H18 UNL     1       7.981   1.790  -0.352  1.00  0.00           H  
HETATM   71  H19 UNL     1       6.764   3.036  -0.830  1.00  0.00           H  
HETATM   72  H20 UNL     1       6.258   0.049  -0.190  1.00  0.00           H  
HETATM   73  H21 UNL     1       5.050   1.235  -0.797  1.00  0.00           H  
HETATM   74  H22 UNL     1       6.747   1.279   1.782  1.00  0.00           H  
HETATM   75  H23 UNL     1       5.608   2.576   1.411  1.00  0.00           H  
HETATM   76  H24 UNL     1       4.566   0.870   2.961  1.00  0.00           H  
HETATM   77  H25 UNL     1       5.068  -0.425   1.794  1.00  0.00           H  
HETATM   78  H26 UNL     1       3.428   0.487   0.122  1.00  0.00           H  
HETATM   79  H27 UNL     1       3.083   1.865   1.245  1.00  0.00           H  
HETATM   80  H28 UNL     1       2.237   0.167   2.910  1.00  0.00           H  
HETATM   81  H29 UNL     1       2.620  -1.103   1.686  1.00  0.00           H  
HETATM   82  H30 UNL     1      -1.048   0.592  -0.109  1.00  0.00           H  
HETATM   83  H31 UNL     1      -1.984   0.448   2.706  1.00  0.00           H  
HETATM   84  H32 UNL     1      -2.079   1.756   1.532  1.00  0.00           H  
HETATM   85  H33 UNL     1      -4.057  -0.462   2.124  1.00  0.00           H  
HETATM   86  H34 UNL     1      -4.265   1.318   1.789  1.00  0.00           H  
HETATM   87  H35 UNL     1      -4.351   1.785  -1.408  1.00  0.00           H  
HETATM   88  H36 UNL     1      -2.952   2.021  -0.275  1.00  0.00           H  
HETATM   89  H37 UNL     1      -2.882   0.835  -1.601  1.00  0.00           H  
HETATM   90  H38 UNL     1      -3.318  -3.008  -1.209  1.00  0.00           H  
HETATM   91  H39 UNL     1      -5.941  -2.904  -1.112  1.00  0.00           H  
HETATM   92  H40 UNL     1      -5.255  -2.262  -2.646  1.00  0.00           H  
HETATM   93  H41 UNL     1      -5.572  -0.068  -2.145  1.00  0.00           H  
HETATM   94  H42 UNL     1      -5.746  -0.817   0.826  1.00  0.00           H  
HETATM   95  H43 UNL     1      -5.652   1.970   0.402  1.00  0.00           H  
HETATM   96  H44 UNL     1      -6.994   1.057   1.115  1.00  0.00           H  
HETATM   97  H45 UNL     1      -7.773   2.463  -0.561  1.00  0.00           H  
HETATM   98  H46 UNL     1      -6.663   1.935  -1.816  1.00  0.00           H  
HETATM   99  H47 UNL     1      -8.591   1.828  -3.157  1.00  0.00           H  
HETATM  100  H48 UNL     1      -9.254   0.090  -3.285  1.00  0.00           H  
HETATM  101  H49 UNL     1      -7.542   0.459  -3.473  1.00  0.00           H  
HETATM  102  H50 UNL     1      -9.140   0.581   0.465  1.00  0.00           H  
HETATM  103  H51 UNL     1     -10.668   0.937  -2.163  1.00  0.00           H  
HETATM  104  H52 UNL     1      -9.822   3.038  -1.639  1.00  0.00           H  
HETATM  105  H53 UNL     1     -10.000   2.791   0.182  1.00  0.00           H  
HETATM  106  H54 UNL     1     -11.398   2.994  -0.869  1.00  0.00           H  
HETATM  107  H55 UNL     1     -12.664   1.533  -0.849  1.00  0.00           H  
HETATM  108  H56 UNL     1     -11.983   0.861   0.621  1.00  0.00           H  
HETATM  109  H57 UNL     1     -12.034  -1.447  -0.490  1.00  0.00           H  
HETATM  110  H58 UNL     1     -12.675  -0.657  -2.018  1.00  0.00           H  
HETATM  111  H59 UNL     1     -14.641   0.029  -0.838  1.00  0.00           H  
HETATM  112  H60 UNL     1     -14.306  -1.717  -0.655  1.00  0.00           H  
HETATM  113  H61 UNL     1     -13.612   0.316   1.564  1.00  0.00           H  
HETATM  114  H62 UNL     1     -13.650  -2.130   2.626  1.00  0.00           H  
HETATM  115  H63 UNL     1     -12.150  -1.339   2.038  1.00  0.00           H  
HETATM  116  H64 UNL     1     -12.942  -2.540   0.974  1.00  0.00           H  
HETATM  117  H65 UNL     1     -16.140  -0.551   0.767  1.00  0.00           H  
HETATM  118  H66 UNL     1     -15.662  -0.120   2.446  1.00  0.00           H  
HETATM  119  H67 UNL     1     -15.586  -1.864   1.840  1.00  0.00           H  
HETATM  120  H68 UNL     1     -10.039  -1.601   0.335  1.00  0.00           H  
HETATM  121  H69 UNL     1      -9.931  -1.659  -1.530  1.00  0.00           H  
HETATM  122  H70 UNL     1      -7.831  -1.535   0.551  1.00  0.00           H  
HETATM  123  H71 UNL     1      -8.053  -2.790  -0.778  1.00  0.00           H  
HETATM  124  H72 UNL     1      -7.548  -1.360  -2.484  1.00  0.00           H  
HETATM  125  H73 UNL     1      -1.386  -1.646  -0.774  1.00  0.00           H  
HETATM  126  H74 UNL     1      -1.882  -2.172   0.872  1.00  0.00           H  
HETATM  127  H75 UNL     1      10.583  -3.348   1.571  1.00  0.00           H  
HETATM  128  H76 UNL     1       9.137  -2.233   1.553  1.00  0.00           H  
HETATM  129  H77 UNL     1      10.331  -2.122   2.882  1.00  0.00           H  
HETATM  130  H78 UNL     1      12.611  -1.804   3.189  1.00  0.00           H  
HETATM  131  H79 UNL     1      13.657  -2.674   2.039  1.00  0.00           H  
HETATM  132  H80 UNL     1      14.043  -0.955   2.583  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3   56   57
CONECT    3    4   58   59
CONECT    4    5   60   61
CONECT    5    6   62   63
CONECT    6    7   51   51
CONECT    7    8
CONECT    8    9   49   49
CONECT    9   10   10   64
CONECT   10   11   65
CONECT   11   12   66   67
CONECT   12   13   68   69
CONECT   13   14   70   71
CONECT   14   15   72   73
CONECT   15   16   74   75
CONECT   16   17   76   77
CONECT   17   18   78   79
CONECT   18   19   80   81
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   23   48   82
CONECT   23   24   83   84
CONECT   24   25   85   86
CONECT   25   26   27   31
CONECT   26   87   88   89
CONECT   27   28   28   48
CONECT   28   29   90
CONECT   29   30   91   92
CONECT   30   31   47   93
CONECT   31   32   94
CONECT   32   33   95   96
CONECT   33   34   97   98
CONECT   34   35   36   47
CONECT   35   99  100  101
CONECT   36   37   45  102
CONECT   37   38   39  103
CONECT   38  104  105  106
CONECT   39   40  107  108
CONECT   40   41  109  110
CONECT   41   42  111  112
CONECT   42   43   44  113
CONECT   43  114  115  116
CONECT   44  117  118  119
CONECT   45   46  120  121
CONECT   46   47  122  123
CONECT   47  124
CONECT   48  125  126
CONECT   49   50   51
CONECT   50  127  128  129
CONECT   51   52
CONECT   52  130  131  132
END

HMDB0112198
     RDKit          3D
CE(11:1D5)
132136  0  0  0  0  0  0  0  0999 V2000
   18.3634    1.1546    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0046    0.5322    0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3926    0.0207   -0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0439   -0.6168   -0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0937    0.3864    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7319   -0.2297    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6835   -0.0009   -0.5312 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6404   -0.6752   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2895   -0.6869   -0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9584    0.0255   -1.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6355    0.0931   -2.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1649    1.5544   -2.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0136    1.9794   -0.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9601    1.1143   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7744    1.4949    1.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7170    0.6409    1.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992    0.8094    1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187   -0.0334    1.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550    0.2031    1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0426    0.9748    0.1315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1640   -0.3883    1.4336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3511   -0.1244    0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530    0.6537    1.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045    0.3875    1.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0454    0.1472    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5670    1.2709   -0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3691   -1.1383   -0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9405   -2.1073   -1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3265   -2.0782   -1.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9253   -0.7322   -1.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5365   -0.0985   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3528    1.1254    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2360    1.5364   -0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1438    0.4886   -1.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4765    0.7781   -2.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3937    0.2538   -0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5532    1.0459   -0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3533    2.5537   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9229    0.7289   -0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5361   -0.5609   -0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9760   -0.6955   -0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9778   -0.6267    1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1228   -1.7500    1.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4233   -0.7881    1.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5780   -1.2168   -0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1042   -1.7063   -0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4216   -0.8376   -1.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9529   -1.3552    0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0297   -1.4003    0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2044   -2.3287    1.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3828   -1.1289    1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2499   -1.6775    2.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2836    2.2611    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0752    1.0122    1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8131    0.7502   -0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1320   -0.3071    1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4096    1.3069    1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0852   -0.7200   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2817    0.8730   -1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0961   -1.5560    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6863   -0.9118   -1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0016    1.2121   -0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4414    0.8255    0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5229   -1.3036   -0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7415    0.6517   -2.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5830   -3.3480    1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1368   -2.2334    1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3307   -2.1224    2.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6114   -1.8037    3.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6573   -2.6736    2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0431   -0.9547    2.5829 H   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
2,15-Dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0,.0,]heptadec-7-en-5-yl (10E)-11-(3,4-dimethyl-5-pentylfuran-2-yl)undec-10-enoic acid	Generator
CE(DiMe(11:1,5))	SMPDB, HMDB
11:1D5 cholesteryl ester	SMPDB, HMDB
DiMe(11:1,5) cholesteryl ester	SMPDB, HMDB
CE(11:1D5)	SMPDB
2,15-Dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (10E)-11-(3,4-dimethyl-5-pentylfuran-2-yl)undec-10-enoic acid	Generator, HMDB

Chemical Formula

C₄₉H₈₀O₃

Average Molecular Weight

717.176

Monoisotopic Molecular Weight

716.610746436

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 (10E)-11-(3,4-dimethyl-5-pentylfuran-2-yl)undec-10-enoate

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 (10E)-11-(3,4-dimethyl-5-pentylfuran-2-yl)undec-10-enoate

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C)=C(\[H])C1=C(C)C(C)=C(CCCCC)O1

InChI Identifier

InChI=1S/C49H80O3/c1-9-10-17-23-45-37(5)38(6)46(52-45)24-18-15-13-11-12-14-16-19-25-47(50)51-40-30-32-48(7)39(34-40)26-27-41-43-29-28-42(36(4)22-20-21-35(2)3)49(43,8)33-31-44(41)48/h18,24,26,35-36,40-44H,9-17,19-23,25,27-34H2,1-8H3/b24-18+

InChI Key

OJQJQQDJCPRQHP-HKOYGPOVSA-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: HMDB0112198)

Atherosclerosis (HMDB: HMDB0112198)

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 5318997)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Biomarker

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	10.29	ALOGPS
logP	15.25	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	21	ChemAxon
Refractivity	222.97 m³·mol⁻¹	ChemAxon
Polarizability	95.12 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]+	271.859	31661259
DarkChem	[M-H]-	262.752	31661259
DeepCCS	[M+H]+	289.126	30932474
DeepCCS	[M-H]-	287.301	30932474
DeepCCS	[M-2H]-	320.544	30932474
DeepCCS	[M+Na]+	294.732	30932474
AllCCS	[M+H]+	280.2	32859911
AllCCS	[M+H-H2O]+	279.8	32859911
AllCCS	[M+NH4]+	280.6	32859911
AllCCS	[M+Na]+	280.7	32859911
AllCCS	[M-H]-	227.2	32859911
AllCCS	[M+Na-2H]-	233.9	32859911
AllCCS	[M+HCOO]-	241.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
CE(11:1D5)	[H]\C(CCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C)=C(\[H])C1=C(C)C(C)=C(CCCCC)O1	4968.7	Standard polar	33892256
CE(11:1D5)	[H]\C(CCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C)=C(\[H])C1=C(C)C(C)=C(CCCCC)O1	5171.2	Standard non polar	33892256
CE(11:1D5)	[H]\C(CCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C)=C(\[H])C1=C(C)C(C)=C(CCCCC)O1	5076.5	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(11:1D5) 10V, Positive-QTOF	splash10-014i-1109004500-e4e7439f264753d63e7f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(11:1D5) 20V, Positive-QTOF	splash10-0670-2109001000-98985563705dc837aaab	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(11:1D5) 40V, Positive-QTOF	splash10-0a4i-3019011000-75d94cc0e89895d7d397	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(11:1D5) 10V, Negative-QTOF	splash10-014i-0006000900-67eb95c2e9501e413e65	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(11:1D5) 20V, Negative-QTOF	splash10-000i-0009000100-03f7ccb4805643881e1c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(11:1D5) 40V, Negative-QTOF	splash10-00kr-1009000000-357ed8e405c8dd8468f9	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(11:1D5) 10V, Positive-QTOF	splash10-014i-2039011500-0212f74256863ef35779	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(11:1D5) 20V, Positive-QTOF	splash10-0900-8269001000-b6b5710e75893e569d58	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(11:1D5) 40V, Positive-QTOF	splash10-01p6-4941000000-d8d749eb0128f71078d4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(11:1D5) 10V, Negative-QTOF	splash10-014i-0002000900-ac6b3eb087ccbe0bd17c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(11:1D5) 20V, Negative-QTOF	splash10-014i-0106001900-b0c7543cb9aee9bef6de	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(11:1D5) 40V, Negative-QTOF	splash10-03di-2647102900-e007e7225cf9ad91f72a	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131819641

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

Vetter W, Wendlinger C (2013). Furan fatty acids – valuable minor fatty acids in food. Lipid Technology.
Vetter W, Ulms K, Wendlinger C, van Rijn J (2016). Novel non-methylated furan fatty acids in fish from a zero discharge aquaculture system. NFS Journal.

Showing metabocard for CE(11:1D5) (HMDB0112198)

MOL for HMDB0112198 (CE(11:1D5))

3D MOL for HMDB0112198 (CE(11:1D5))

3D SDF for HMDB0112198 (CE(11:1D5))

3D-SDF for HMDB0112198 (CE(11:1D5))

PDB for HMDB0112198 (CE(11:1D5))

3D PDB for HMDB0112198 (CE(11:1D5))

SMILES for HMDB0112198 (CE(11:1D5))

INCHI for HMDB0112198 (CE(11:1D5))

Structure for HMDB0112198 (CE(11:1D5))

3D Structure for HMDB0112198 (CE(11:1D5))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra