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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 01:41:12 UTC

Update Date

2022-03-07 03:17:55 UTC

HMDB ID

HMDB0062455

Secondary Accession Numbers

HMDB62455

Metabolite Identification

Common Name

cholest-5-en-3beta-yl (11Z,14Z-eicosadienoate)

Description

cholest-5-en-3beta-yl (11Z,14Z-eicosadienoate) is classified as a member of the Cholesteryl esters. Cholesteryl esters are compounds containing an esterified cholestane moiety. cholest-5-en-3beta-yl (11Z,14Z-eicosadienoate) is considered to be practically insoluble (in water) and basic. cholest-5-en-3beta-yl (11Z,14Z-eicosadienoate) is a sterol lipid molecule

Structure

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


  Mrv1652303231702412D          

 59 62  0  0  1  0            999 V2000
    8.5737    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2907   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7197   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1486   -3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9493   -2.4795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6477   -3.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1326   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6477   -4.3799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.4625   -4.5090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9026   -5.1646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0957   -4.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3506   -5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7096   -5.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9645   -6.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7715   -6.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0265   -7.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8334   -7.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4744   -7.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9493   -4.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.4341   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 27 26  1  6  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 27 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  6  0  0  0
 45 46  1  6  0  0  0
 45 47  1  1  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 43 54  1  0  0  0  0
 39 54  1  0  0  0  0
 54 55  1  6  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 31 58  1  0  0  0  0
 37 58  1  0  0  0  0
 58 59  1  1  0  0  0
M  END

HMDB0062455
     RDKit          3D
cholest-5-en-3beta-yl (11Z,14Z-eicosadienoate)
129132  0  0  0  0  0  0  0  0999 V2000
   12.1413    1.2579    5.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1711    2.4696    4.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8294    2.0905    3.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0399    0.9649    2.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8117    0.6648    1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2147   -0.4007    0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7908   -0.2637   -0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8506    0.9628   -1.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6357    1.5924   -2.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3924    1.2776   -2.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8760    0.1483   -1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1725   -0.9000   -2.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0102   -0.3915   -2.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9116    0.1927   -2.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3204   -0.7566   -1.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7751   -2.0034   -1.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846   -1.8136   -2.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2897   -3.1992   -3.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031   -3.2098   -4.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0070   -2.5472   -3.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5850   -1.4355   -4.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293   -3.1623   -2.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897   -2.5172   -2.0688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0222   -3.3858   -2.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1989   -2.4890   -1.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1025   -1.8085   -0.3895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5050   -2.8040    0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7045   -1.3179   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5055   -0.1958    0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5857    0.6865    1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9691    0.0917    0.8634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9679   -0.5933   -0.4604 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3103   -0.8582   -1.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1810    0.3449   -1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3701    0.7911    0.4328 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7474   -0.3759    1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9334    1.2173    0.7996 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1548    2.0301    2.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2753    2.9511    1.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0603    2.0640    0.5566 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5094    2.1348    0.9715 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7612    1.5699    2.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4194    1.7408   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8761    1.7475    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5144    0.8325    0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0437    0.9455    0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5498    2.3144    1.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5772   -0.0203    1.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5264   -2.1329   -0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0938    0.8916    5.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7843    0.4667    4.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5090    1.5825    6.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8022    3.2825    4.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1502    2.8230    4.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8993    2.9702    2.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8786    1.7583    3.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0288    1.3668    2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9566    0.0884    2.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8089    0.2729    1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0279    1.6088    0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1310   -1.3862    0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3875   -1.1986   -1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4811    0.7525   -2.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4955    1.7525   -1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8029    2.5330   -2.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6065    1.9351   -2.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5122   -0.3097   -0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0132    0.5714   -0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9254   -1.3791   -2.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9050   -1.7190   -1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6572   -1.2081   -3.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3322    0.4160   -3.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2922    1.0851   -1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1097    0.5486   -2.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450   -1.0426   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5029   -0.2046   -0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3075   -2.5914   -0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931   -2.6493   -2.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0339   -1.2004   -3.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8029   -1.3089   -2.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9890   -3.7815   -2.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950   -3.7068   -3.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9309   -4.2465   -4.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5289   -2.6025   -5.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0477   -1.5626   -2.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8846   -4.1463   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2363   -3.8416   -3.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1266   -3.0929   -1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1992   -1.7219   -2.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5628   -3.0560    0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9054   -3.7452    0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2042   -2.4159    1.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934    0.1193    0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881    0.9242    2.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5717    1.6702    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0979   -0.5924    1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4369    0.1110   -1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7813   -1.8114   -0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0872   -1.0153   -2.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0942    0.2805   -1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5824    1.1758   -1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7424   -0.2641    2.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9343   -1.1582    1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6711   -0.8999    0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6079    1.8868   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2725    2.6502    2.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4575    1.4509    2.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8665    3.3735    2.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7568    3.7779    0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0270    2.5792   -0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6697    3.2564    1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5335    2.1014    2.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8508    1.7017    2.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1544    0.7233   -0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1941    2.3971   -1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3892    1.4746   -0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2965    2.8005    0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3048   -0.2317    0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.5902    2.1797    1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7124    2.8937    0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.5979   -0.3940    1.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9183   -0.9395    2.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717   -1.4871   -0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4214   -3.0597   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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  6  7  2  0
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 12 13  1  0
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 40110  1  6
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 48125  1  0
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 48127  1  0
 49128  1  0
 49129  1  0
M  END


  Mrv1652303231702412D          

 59 62  0  0  1  0            999 V2000
    8.5737    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0039   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2907   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7197   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1486   -3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9493   -2.4795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6477   -3.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1326   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6477   -4.3799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.4625   -4.5090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9026   -5.1646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0957   -4.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3506   -5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7096   -5.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9645   -6.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7715   -6.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0265   -7.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8334   -7.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4744   -7.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9493   -4.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.4341   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 27 26  1  6  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 27 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  6  0  0  0
 45 46  1  6  0  0  0
 45 47  1  1  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 43 54  1  0  0  0  0
 39 54  1  0  0  0  0
 54 55  1  6  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 31 58  1  0  0  0  0
 37 58  1  0  0  0  0
 58 59  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0062455

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCCCC(=O)O[C@@]1([H])CC[C@@]2(C)C(C1)=CC[C@@]1([H])[C@]3([H])CC[C@]([H])([C@]([H])(C)CCCC(C)C)[C@@]3(C)CC[C@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C47H80O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h11-12,14-15,28,37-38,40-44H,7-10,13,16-27,29-36H2,1-6H3/b12-11-,15-14-/t38-,40+,41+,42-,43+,44+,46+,47-/m1/s1

> <INCHI_KEY>
REFJKOQDWJELKE-AKLGJIFXSA-N

> <FORMULA>
C47H80O2

> <MOLECULAR_WEIGHT>
677.155

> <EXACT_MASS>
676.615831816

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
90.79408136089553

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (11Z,14Z)-icosa-11,14-dienoate

> <ALOGPS_LOGP>
10.71

> <JCHEM_LOGP>
15.088374279666668

> <ALOGPS_LOGS>
-8.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0421985486871135

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
214.84510000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.99e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (11Z,14Z)-icosa-11,14-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062455
     RDKit          3D
cholest-5-en-3beta-yl (11Z,14Z-eicosadienoate)
129132  0  0  0  0  0  0  0  0999 V2000
   12.1413    1.2579    5.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1711    2.4696    4.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8294    2.0905    3.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0399    0.9649    2.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8117    0.6648    1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2147   -0.4007    0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7908   -0.2637   -0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8506    0.9628   -1.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6357    1.5924   -2.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3924    1.2776   -2.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8760    0.1483   -1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1725   -0.9000   -2.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0102   -0.3915   -2.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9116    0.1927   -2.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3204   -0.7566   -1.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7751   -2.0034   -1.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846   -1.8136   -2.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2897   -3.1992   -3.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031   -3.2098   -4.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0070   -2.5472   -3.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5850   -1.4355   -4.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293   -3.1623   -2.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897   -2.5172   -2.0688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0222   -3.3858   -2.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1989   -2.4890   -1.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1025   -1.8085   -0.3895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5050   -2.8040    0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7045   -1.3179   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1544    0.7233   -0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
HETATM    1  H   UNK     0      16.004   1.540   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      17.338   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.672   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.672   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.005   5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.339   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0      16.004  -1.540   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0      17.338  -3.850   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0      20.005  -3.850   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0      20.005  -5.390   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.673  -3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.006  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.340  -3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      26.674  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.007  -3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.341  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      30.675  -3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      32.008  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      33.342  -3.850   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      33.342  -5.390   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      34.676  -3.080   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      36.009  -3.850   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0      36.009  -2.310   0.000  0.00  0.00           H+0
HETATM   29  C   UNK     0      36.009  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      37.343  -6.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      38.677  -5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      38.677  -6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      38.677  -3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      37.343  -3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      40.010  -3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      41.344  -3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      41.344  -5.390   0.000  0.00  0.00           C+0
HETATM   38  H   UNK     0      41.344  -6.930   0.000  0.00  0.00           H+0
HETATM   39  C   UNK     0      42.678  -6.160   0.000  0.00  0.00           C+0
HETATM   40  H   UNK     0      42.839  -4.628   0.000  0.00  0.00           H+0
HETATM   41  C   UNK     0      44.142  -5.684   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      45.048  -6.930   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      44.142  -8.176   0.000  0.00  0.00           C+0
HETATM   44  H   UNK     0      45.663  -8.417   0.000  0.00  0.00           H+0
HETATM   45  C   UNK     0      44.618  -9.641   0.000  0.00  0.00           C+0
HETATM   46  H   UNK     0      43.112  -9.320   0.000  0.00  0.00           H+0
HETATM   47  C   UNK     0      43.588 -10.785   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      46.125  -9.961   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      46.600 -11.425   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      48.107 -11.746   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      48.583 -13.210   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      50.089 -13.530   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      47.552 -14.355   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      42.678  -7.700   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      42.839  -9.232   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      41.344  -8.470   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      40.010  -7.700   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      40.010  -6.160   0.000  0.00  0.00           C+0
HETATM   59  H   UNK     0      40.010  -4.620   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    2    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29   34                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33   58                                             
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33   27                                                       
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39   58                                             
CONECT   38   37                                                            
CONECT   39   37   40   41   54                                             
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45   54                                             
CONECT   44   43                                                            
CONECT   45   43   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   43   39   55   56                                             
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   31   37   59                                             
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  124    0
END

COMPND    HMDB0062455
HETATM    1  C1  UNL     1      12.141   1.258   5.229  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.171   2.470   4.323  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.829   2.091   3.025  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.040   0.965   2.345  1.00  0.00           C  
HETATM    5  C5  UNL     1      12.812   0.665   1.064  1.00  0.00           C  
HETATM    6  C6  UNL     1      12.215  -0.401   0.280  1.00  0.00           C  
HETATM    7  C7  UNL     1      11.791  -0.264  -0.951  1.00  0.00           C  
HETATM    8  C8  UNL     1      11.851   0.963  -1.715  1.00  0.00           C  
HETATM    9  C9  UNL     1      10.636   1.592  -2.227  1.00  0.00           C  
HETATM   10  C10 UNL     1       9.392   1.278  -2.084  1.00  0.00           C  
HETATM   11  C11 UNL     1       8.876   0.148  -1.317  1.00  0.00           C  
HETATM   12  C12 UNL     1       8.172  -0.900  -2.140  1.00  0.00           C  
HETATM   13  C13 UNL     1       7.010  -0.391  -2.901  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.912   0.193  -2.088  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.320  -0.757  -1.089  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.775  -2.003  -1.683  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.685  -1.814  -2.707  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.290  -3.199  -3.164  1.00  0.00           C  
HETATM   19  C19 UNL     1       2.203  -3.210  -4.203  1.00  0.00           C  
HETATM   20  C20 UNL     1       1.007  -2.547  -3.628  1.00  0.00           C  
HETATM   21  O1  UNL     1       0.585  -1.436  -4.066  1.00  0.00           O  
HETATM   22  O2  UNL     1       0.329  -3.162  -2.577  1.00  0.00           O  
HETATM   23  C21 UNL     1      -0.790  -2.517  -2.069  1.00  0.00           C  
HETATM   24  C22 UNL     1      -2.022  -3.386  -2.039  1.00  0.00           C  
HETATM   25  C23 UNL     1      -3.199  -2.489  -1.739  1.00  0.00           C  
HETATM   26  C24 UNL     1      -3.103  -1.809  -0.390  1.00  0.00           C  
HETATM   27  C25 UNL     1      -3.505  -2.804   0.665  1.00  0.00           C  
HETATM   28  C26 UNL     1      -1.705  -1.318  -0.116  1.00  0.00           C  
HETATM   29  C27 UNL     1      -1.505  -0.196   0.530  1.00  0.00           C  
HETATM   30  C28 UNL     1      -2.586   0.686   1.046  1.00  0.00           C  
HETATM   31  C29 UNL     1      -3.969   0.092   0.863  1.00  0.00           C  
HETATM   32  C30 UNL     1      -3.968  -0.593  -0.460  1.00  0.00           C  
HETATM   33  C31 UNL     1      -5.310  -0.858  -1.068  1.00  0.00           C  
HETATM   34  C32 UNL     1      -6.181   0.345  -1.027  1.00  0.00           C  
HETATM   35  C33 UNL     1      -6.370   0.791   0.433  1.00  0.00           C  
HETATM   36  C34 UNL     1      -6.747  -0.376   1.235  1.00  0.00           C  
HETATM   37  C35 UNL     1      -4.933   1.217   0.800  1.00  0.00           C  
HETATM   38  C36 UNL     1      -5.155   2.030   2.012  1.00  0.00           C  
HETATM   39  C37 UNL     1      -6.275   2.951   1.499  1.00  0.00           C  
HETATM   40  C38 UNL     1      -7.060   2.064   0.557  1.00  0.00           C  
HETATM   41  C39 UNL     1      -8.509   2.135   0.972  1.00  0.00           C  
HETATM   42  C40 UNL     1      -8.761   1.570   2.322  1.00  0.00           C  
HETATM   43  C41 UNL     1      -9.419   1.741  -0.125  1.00  0.00           C  
HETATM   44  C42 UNL     1     -10.876   1.747   0.009  1.00  0.00           C  
HETATM   45  C43 UNL     1     -11.514   0.833   1.000  1.00  0.00           C  
HETATM   46  C44 UNL     1     -13.044   0.945   0.932  1.00  0.00           C  
HETATM   47  C45 UNL     1     -13.550   2.314   1.228  1.00  0.00           C  
HETATM   48  C46 UNL     1     -13.577  -0.020   1.968  1.00  0.00           C  
HETATM   49  C47 UNL     1      -0.526  -2.133  -0.610  1.00  0.00           C  
HETATM   50  H1  UNL     1      11.094   0.892   5.329  1.00  0.00           H  
HETATM   51  H2  UNL     1      12.784   0.467   4.809  1.00  0.00           H  
HETATM   52  H3  UNL     1      12.509   1.582   6.229  1.00  0.00           H  
HETATM   53  H4  UNL     1      12.802   3.282   4.772  1.00  0.00           H  
HETATM   54  H5  UNL     1      11.150   2.823   4.109  1.00  0.00           H  
HETATM   55  H6  UNL     1      12.899   2.970   2.367  1.00  0.00           H  
HETATM   56  H7  UNL     1      13.879   1.758   3.235  1.00  0.00           H  
HETATM   57  H8  UNL     1      11.029   1.367   2.159  1.00  0.00           H  
HETATM   58  H9  UNL     1      11.957   0.088   2.992  1.00  0.00           H  
HETATM   59  H10 UNL     1      13.809   0.273   1.437  1.00  0.00           H  
HETATM   60  H11 UNL     1      13.028   1.609   0.589  1.00  0.00           H  
HETATM   61  H12 UNL     1      12.131  -1.386   0.798  1.00  0.00           H  
HETATM   62  H13 UNL     1      11.388  -1.199  -1.434  1.00  0.00           H  
HETATM   63  H14 UNL     1      12.481   0.752  -2.668  1.00  0.00           H  
HETATM   64  H15 UNL     1      12.495   1.752  -1.235  1.00  0.00           H  
HETATM   65  H16 UNL     1      10.803   2.533  -2.871  1.00  0.00           H  
HETATM   66  H17 UNL     1       8.606   1.935  -2.598  1.00  0.00           H  
HETATM   67  H18 UNL     1       9.512  -0.310  -0.592  1.00  0.00           H  
HETATM   68  H19 UNL     1       8.013   0.571  -0.616  1.00  0.00           H  
HETATM   69  H20 UNL     1       8.925  -1.379  -2.835  1.00  0.00           H  
HETATM   70  H21 UNL     1       7.905  -1.719  -1.424  1.00  0.00           H  
HETATM   71  H22 UNL     1       6.657  -1.208  -3.585  1.00  0.00           H  
HETATM   72  H23 UNL     1       7.332   0.416  -3.623  1.00  0.00           H  
HETATM   73  H24 UNL     1       6.292   1.085  -1.561  1.00  0.00           H  
HETATM   74  H25 UNL     1       5.110   0.549  -2.772  1.00  0.00           H  
HETATM   75  H26 UNL     1       6.045  -1.043  -0.303  1.00  0.00           H  
HETATM   76  H27 UNL     1       4.503  -0.205  -0.552  1.00  0.00           H  
HETATM   77  H28 UNL     1       4.308  -2.591  -0.852  1.00  0.00           H  
HETATM   78  H29 UNL     1       5.593  -2.649  -2.063  1.00  0.00           H  
HETATM   79  H30 UNL     1       4.034  -1.200  -3.572  1.00  0.00           H  
HETATM   80  H31 UNL     1       2.803  -1.309  -2.279  1.00  0.00           H  
HETATM   81  H32 UNL     1       2.989  -3.782  -2.257  1.00  0.00           H  
HETATM   82  H33 UNL     1       4.195  -3.707  -3.580  1.00  0.00           H  
HETATM   83  H34 UNL     1       1.931  -4.246  -4.493  1.00  0.00           H  
HETATM   84  H35 UNL     1       2.529  -2.603  -5.077  1.00  0.00           H  
HETATM   85  H36 UNL     1      -1.048  -1.563  -2.611  1.00  0.00           H  
HETATM   86  H37 UNL     1      -1.885  -4.146  -1.245  1.00  0.00           H  
HETATM   87  H38 UNL     1      -2.236  -3.842  -3.035  1.00  0.00           H  
HETATM   88  H39 UNL     1      -4.127  -3.093  -1.735  1.00  0.00           H  
HETATM   89  H40 UNL     1      -3.199  -1.722  -2.571  1.00  0.00           H  
HETATM   90  H41 UNL     1      -4.563  -3.056   0.586  1.00  0.00           H  
HETATM   91  H42 UNL     1      -2.905  -3.745   0.477  1.00  0.00           H  
HETATM   92  H43 UNL     1      -3.204  -2.416   1.647  1.00  0.00           H  
HETATM   93  H44 UNL     1      -0.493   0.119   0.705  1.00  0.00           H  
HETATM   94  H45 UNL     1      -2.388   0.924   2.127  1.00  0.00           H  
HETATM   95  H46 UNL     1      -2.572   1.670   0.516  1.00  0.00           H  
HETATM   96  H47 UNL     1      -4.098  -0.592   1.731  1.00  0.00           H  
HETATM   97  H48 UNL     1      -3.437   0.111  -1.175  1.00  0.00           H  
HETATM   98  H49 UNL     1      -5.781  -1.811  -0.786  1.00  0.00           H  
HETATM   99  H50 UNL     1      -5.087  -1.015  -2.178  1.00  0.00           H  
HETATM  100  H51 UNL     1      -7.094   0.280  -1.600  1.00  0.00           H  
HETATM  101  H52 UNL     1      -5.582   1.176  -1.515  1.00  0.00           H  
HETATM  102  H53 UNL     1      -6.742  -0.264   2.336  1.00  0.00           H  
HETATM  103  H54 UNL     1      -5.934  -1.158   1.085  1.00  0.00           H  
HETATM  104  H55 UNL     1      -7.671  -0.900   0.922  1.00  0.00           H  
HETATM  105  H56 UNL     1      -4.608   1.887  -0.034  1.00  0.00           H  
HETATM  106  H57 UNL     1      -4.272   2.650   2.308  1.00  0.00           H  
HETATM  107  H58 UNL     1      -5.458   1.451   2.880  1.00  0.00           H  
HETATM  108  H59 UNL     1      -6.867   3.373   2.313  1.00  0.00           H  
HETATM  109  H60 UNL     1      -5.757   3.778   0.987  1.00  0.00           H  
HETATM  110  H61 UNL     1      -7.027   2.579  -0.446  1.00  0.00           H  
HETATM  111  H62 UNL     1      -8.670   3.256   1.099  1.00  0.00           H  
HETATM  112  H63 UNL     1      -9.533   2.101   2.920  1.00  0.00           H  
HETATM  113  H64 UNL     1      -7.851   1.702   2.995  1.00  0.00           H  
HETATM  114  H65 UNL     1      -8.998   0.492   2.361  1.00  0.00           H  
HETATM  115  H66 UNL     1      -9.154   0.723  -0.552  1.00  0.00           H  
HETATM  116  H67 UNL     1      -9.194   2.397  -1.052  1.00  0.00           H  
HETATM  117  H68 UNL     1     -11.389   1.475  -0.986  1.00  0.00           H  
HETATM  118  H69 UNL     1     -11.296   2.801   0.149  1.00  0.00           H  
HETATM  119  H70 UNL     1     -11.305  -0.232   0.696  1.00  0.00           H  
HETATM  120  H71 UNL     1     -11.204   0.913   2.037  1.00  0.00           H  
HETATM  121  H72 UNL     1     -13.350   0.575  -0.055  1.00  0.00           H  
HETATM  122  H73 UNL     1     -14.590   2.180   1.655  1.00  0.00           H  
HETATM  123  H74 UNL     1     -13.712   2.894   0.298  1.00  0.00           H  
HETATM  124  H75 UNL     1     -12.973   2.849   1.986  1.00  0.00           H  
HETATM  125  H76 UNL     1     -13.580   0.406   2.990  1.00  0.00           H  
HETATM  126  H77 UNL     1     -14.598  -0.394   1.723  1.00  0.00           H  
HETATM  127  H78 UNL     1     -12.918  -0.939   2.026  1.00  0.00           H  
HETATM  128  H79 UNL     1       0.372  -1.487  -0.618  1.00  0.00           H  
HETATM  129  H80 UNL     1      -0.421  -3.060  -0.051  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3   53   54
CONECT    3    4   55   56
CONECT    4    5   57   58
CONECT    5    6   59   60
CONECT    6    7    7   61
CONECT    7    8   62
CONECT    8    9   63   64
CONECT    9   10   10   65
CONECT   10   11   66
CONECT   11   12   67   68
CONECT   12   13   69   70
CONECT   13   14   71   72
CONECT   14   15   73   74
CONECT   15   16   75   76
CONECT   16   17   77   78
CONECT   17   18   79   80
CONECT   18   19   81   82
CONECT   19   20   83   84
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   49   85
CONECT   24   25   86   87
CONECT   25   26   88   89
CONECT   26   27   28   32
CONECT   27   90   91   92
CONECT   28   29   29   49
CONECT   29   30   93
CONECT   30   31   94   95
CONECT   31   32   37   96
CONECT   32   33   97
CONECT   33   34   98   99
CONECT   34   35  100  101
CONECT   35   36   37   40
CONECT   36  102  103  104
CONECT   37   38  105
CONECT   38   39  106  107
CONECT   39   40  108  109
CONECT   40   41  110
CONECT   41   42   43  111
CONECT   42  112  113  114
CONECT   43   44  115  116
CONECT   44   45  117  118
CONECT   45   46  119  120
CONECT   46   47   48  121
CONECT   47  122  123  124
CONECT   48  125  126  127
CONECT   49  128  129
END

HMDB0062455
     RDKit          3D
cholest-5-en-3beta-yl (11Z,14Z-eicosadienoate)
129132  0  0  0  0  0  0  0  0999 V2000
   12.1413    1.2579    5.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1711    2.4696    4.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8294    2.0905    3.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0399    0.9649    2.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8117    0.6648    1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2147   -0.4007    0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7908   -0.2637   -0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8506    0.9628   -1.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6357    1.5924   -2.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3924    1.2776   -2.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8760    0.1483   -1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1725   -0.9000   -2.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0102   -0.3915   -2.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9116    0.1927   -2.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3204   -0.7566   -1.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7751   -2.0034   -1.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846   -1.8136   -2.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2897   -3.1992   -3.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031   -3.2098   -4.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0070   -2.5472   -3.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5850   -1.4355   -4.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293   -3.1623   -2.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897   -2.5172   -2.0688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0222   -3.3858   -2.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1989   -2.4890   -1.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1025   -1.8085   -0.3895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5050   -2.8040    0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7045   -1.3179   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5055   -0.1958    0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5857    0.6865    1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9691    0.0917    0.8634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9679   -0.5933   -0.4604 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3103   -0.8582   -1.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1810    0.3449   -1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3701    0.7911    0.4328 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7474   -0.3759    1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9334    1.2173    0.7996 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1548    2.0301    2.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2753    2.9511    1.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0603    2.0640    0.5566 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5094    2.1348    0.9715 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7612    1.5699    2.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4194    1.7408   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8761    1.7475    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5144    0.8325    0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0437    0.9455    0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5498    2.3144    1.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5772   -0.0203    1.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0938    0.8916    5.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7843    0.4667    4.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5090    1.5825    6.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8022    3.2825    4.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1502    2.8230    4.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8993    2.9702    2.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8786    1.7583    3.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0288    1.3668    2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9566    0.0884    2.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8089    0.2729    1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0279    1.6088    0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1310   -1.3862    0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3875   -1.1986   -1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4811    0.7525   -2.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4955    1.7525   -1.2345 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
Cholest-5-en-3b-yl (11Z,14Z-eicosadienoate)	Generator
Cholest-5-en-3b-yl (11Z,14Z-eicosadienoic acid)	Generator
Cholest-5-en-3beta-yl (11Z,14Z-eicosadienoic acid)	Generator
Cholest-5-en-3β-yl (11Z,14Z-eicosadienoate)	Generator
Cholest-5-en-3β-yl (11Z,14Z-eicosadienoic acid)	Generator

Chemical Formula

C₄₇H₈₀O₂

Average Molecular Weight

677.155

Monoisotopic Molecular Weight

676.615831816

IUPAC Name

(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (11Z,14Z)-icosa-11,14-dienoate

Traditional Name

(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (11Z,14Z)-icosa-11,14-dienoate

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCCCC(=O)O[C@@]1([H])CC[C@@]2(C)C(C1)=CC[C@@]1([H])[C@]3([H])CC[C@]([H])([C@]([H])(C)CCCC(C)C)[C@@]3(C)CC[C@]21[H]

InChI Identifier

InChI=1S/C47H80O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h11-12,14-15,28,37-38,40-44H,7-10,13,16-27,29-36H2,1-6H3/b12-11-,15-14-/t38-,40+,41+,42-,43+,44+,46+,47-/m1/s1

InChI Key

REFJKOQDWJELKE-AKLGJIFXSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Cholesteryl esters

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Steryl esters (LMST01020012 )

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	6.0e-06 g/l	ALOGPS
LogP	10.71	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	10.71	ALOGPS
logP	15.09	ChemAxon
logS	-8	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	214.85 m³·mol⁻¹	ChemAxon
Polarizability	90.79 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	299.897	30932474
DeepCCS	[M+Na]+	273.46	30932474
AllCCS	[M+H]+	265.5	32859911
AllCCS	[M+H-H2O]+	265.3	32859911
AllCCS	[M+NH4]+	265.7	32859911
AllCCS	[M+Na]+	265.8	32859911
AllCCS	[M-H]-	222.9	32859911
AllCCS	[M+Na-2H]-	229.6	32859911
AllCCS	[M+HCOO]-	237.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
cholest-5-en-3beta-yl (11Z,14Z-eicosadienoate)	[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCCCC(=O)O[C@@]1([H])CC[C@@]2(C)C(C1)=CC[C@@]1([H])[C@]3([H])CC[C@]([H])([C@]([H])(C)CCCC(C)C)[C@@]3(C)CC[C@]21[H]	4577.2	Standard polar	33892256
cholest-5-en-3beta-yl (11Z,14Z-eicosadienoate)	[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCCCC(=O)O[C@@]1([H])CC[C@@]2(C)C(C1)=CC[C@@]1([H])[C@]3([H])CC[C@]([H])([C@]([H])(C)CCCC(C)C)[C@@]3(C)CC[C@]21[H]	5054.1	Standard non polar	33892256
cholest-5-en-3beta-yl (11Z,14Z-eicosadienoate)	[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCCCC(=O)O[C@@]1([H])CC[C@@]2(C)C(C1)=CC[C@@]1([H])[C@]3([H])CC[C@]([H])([C@]([H])(C)CCCC(C)C)[C@@]3(C)CC[C@]21[H]	4974.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - cholest-5-en-3beta-yl (11Z,14Z-eicosadienoate) GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ox-2358129000-473c400db89bc6ce7257	2017-09-20	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3beta-yl (11Z,14Z-eicosadienoate) 10V, Positive-QTOF	splash10-004l-1054019000-1696d77414b4c0806a5d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3beta-yl (11Z,14Z-eicosadienoate) 20V, Positive-QTOF	splash10-05tu-5198022000-7ed8c65f3c6170e6f5bc	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3beta-yl (11Z,14Z-eicosadienoate) 40V, Positive-QTOF	splash10-0a4j-5398202000-7b7ab7e6078736191f46	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3beta-yl (11Z,14Z-eicosadienoate) 10V, Negative-QTOF	splash10-004r-0015009000-e13678a5f2ae67a362d6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3beta-yl (11Z,14Z-eicosadienoate) 20V, Negative-QTOF	splash10-000i-0029002000-460f1086626f5f70d679	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3beta-yl (11Z,14Z-eicosadienoate) 40V, Negative-QTOF	splash10-00ku-2029000000-7a04208c49241cc0430b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3beta-yl (11Z,14Z-eicosadienoate) 10V, Negative-QTOF	splash10-004i-0001009000-140370792bf768b1287f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3beta-yl (11Z,14Z-eicosadienoate) 20V, Negative-QTOF	splash10-004i-0006009000-b00ff7e780afd3190121	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3beta-yl (11Z,14Z-eicosadienoate) 40V, Negative-QTOF	splash10-05g0-5325219000-aee5cf7f54310679292d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3beta-yl (11Z,14Z-eicosadienoate) 10V, Positive-QTOF	splash10-00or-4119055000-4b5ebbcae755927cf50a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3beta-yl (11Z,14Z-eicosadienoate) 20V, Positive-QTOF	splash10-004i-9210014000-a588e151ef22ae663ed1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3beta-yl (11Z,14Z-eicosadienoate) 40V, Positive-QTOF	splash10-05qc-9000000000-a1cd6cc835673447b6b9	2021-09-25	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

16061338

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for cholest-5-en-3beta-yl (11Z,14Z-eicosadienoate) (HMDB0062455)

MOL for HMDB0062455 (cholest-5-en-3beta-yl (11Z,14Z-eicosadienoate))

3D MOL for HMDB0062455 (cholest-5-en-3beta-yl (11Z,14Z-eicosadienoate))

3D SDF for HMDB0062455 (cholest-5-en-3beta-yl (11Z,14Z-eicosadienoate))

3D-SDF for HMDB0062455 (cholest-5-en-3beta-yl (11Z,14Z-eicosadienoate))

PDB for HMDB0062455 (cholest-5-en-3beta-yl (11Z,14Z-eicosadienoate))

3D PDB for HMDB0062455 (cholest-5-en-3beta-yl (11Z,14Z-eicosadienoate))

SMILES for HMDB0062455 (cholest-5-en-3beta-yl (11Z,14Z-eicosadienoate))

INCHI for HMDB0062455 (cholest-5-en-3beta-yl (11Z,14Z-eicosadienoate))

Structure for HMDB0062455 (cholest-5-en-3beta-yl (11Z,14Z-eicosadienoate))

3D Structure for HMDB0062455 (cholest-5-en-3beta-yl (11Z,14Z-eicosadienoate))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra