Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 01:41:22 UTC

Update Date

2022-03-07 03:17:55 UTC

HMDB ID

HMDB0062456

Secondary Accession Numbers

HMDB62456

Metabolite Identification

Common Name

cholest-5-en-3b-yl (13Z-docosenoate)

Description

22:1 cholesterol ester belongs to the class of organic compounds known as cholesteryl esters. Cholesteryl esters are compounds containing an esterified cholestane moiety. Thus, 22:1 cholesterol ester is considered to be a sterol lipid molecule. 22:1 cholesterol ester is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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


  Mrv1652303231702412D          

 59 62  0  0  1  0            999 V2000
   10.7171   -2.0625    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
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    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
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    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
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 H   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
   18.5762   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -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
   20.7197   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1486   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.5775   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.0065   -3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.8072   -2.4795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5056   -3.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9905   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5056   -4.3799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.3204   -4.5090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.7605   -5.1646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.9535   -4.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2085   -5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5675   -5.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8224   -6.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6294   -6.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8843   -7.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6913   -7.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3323   -7.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.8072   -4.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.2920   -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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  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

HMDB0062456
     RDKit          3D
cholest-5-en-3b-yl (13Z-docosenoate)
137140  0  0  0  0  0  0  0  0999 V2000
   16.9748    2.0228    0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5335    0.5762    0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0721    0.4738    0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2585    1.1760   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5065    0.5539   -1.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7367    1.1320   -2.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2739    1.1606   -2.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5064   -0.1040   -2.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6811   -0.8886   -1.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7006   -1.1742   -0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2957   -0.7617   -0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3753   -1.9831   -0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5128   -2.7814    0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2182   -2.1296    1.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8946   -1.6536    2.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2362   -0.6290    1.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8945   -0.2155    2.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2655    0.8362    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0107    0.3538   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643    1.4026   -1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0400    1.8972   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0026    0.8494   -0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036   -0.3774   -0.7301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289    1.0411   -0.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099    0.0493   -0.1273 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9751   -0.1425    1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772    0.5371    1.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2391    0.4368    0.2375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3479    1.8524   -0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5510   -0.3972   -0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0243   -1.5500   -1.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2946   -2.1381   -0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2318   -0.9881   -0.4155 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5771   -0.0554    0.6174 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5312    1.0321    1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9106    0.5992    1.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5161   -0.3844    0.3508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5783    0.3003   -0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4417   -1.4809    0.2712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1609   -2.6410   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4149   -2.6074    0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6633   -1.1236    0.8400 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.0438   -0.8269    0.3506 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.2713   -1.0089   -1.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6491    0.4276    0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0399    0.5880    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7347    1.8344    0.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1193    1.9505    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9555    0.7358    0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0938    2.0970   -1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2635    0.0902   -1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1068    2.3227   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2191    2.6287    1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9661    2.0883    1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8218    0.0977   -0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1375    0.0271    1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8592    0.8509    1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8125   -0.6223    0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1825    1.1772    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5863    2.2499   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6356   -0.5302   -1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6058    0.9018   -1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0934    2.1919   -2.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0395    0.5584   -3.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    1.6817   -3.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9395    1.9164   -1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4303    0.0755   -2.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8154   -0.7656   -3.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6582   -1.3001   -0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9916   -1.7831    0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9925   -0.1671    0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0566   -0.1409   -1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7434   -2.6243   -1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3740   -1.7231   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8324   -3.6988    0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5571   -3.2574    0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5854   -2.8312    2.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9684   -1.2678    2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2223   -2.5822    2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9023   -1.3009    3.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9088   -1.1570    0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8215    0.2604    1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380   -1.1085    2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1120    0.1984    3.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0098    1.6655    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3430    1.2576    1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378   -0.6360   -0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0368    0.1955   -0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654    2.2863   -1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2974    1.0877   -2.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1751    2.4219    0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949    2.6760   -1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7287   -0.9109   -0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2689    0.2470    1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0919   -1.2257    1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7900   -0.0000    2.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1704    1.5866    1.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3324    2.2689   -0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6637    2.5594    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9630    1.9254   -1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4583   -2.0970   -1.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1388   -2.7896    0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7735   -2.7485   -1.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3786   -0.4887   -1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4553   -0.7127    1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5428    1.9095    0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0959    1.4600    1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9028    0.0812    2.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5456    1.5098    1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5411   -0.3168   -1.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4128    1.0267   -1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6727    0.9789   -1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1473   -1.7274    1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3866   -2.6559   -1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5724   -3.5677   -0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2553   -3.1477    0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1109   -3.1326    1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7162   -1.0079    1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6694   -1.6474    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5204   -1.6351   -1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2470   -1.5518   -1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4226   -0.0303   -1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7581    0.2966    2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0909    1.3464    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0746    0.6785   -0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6881   -0.2867    0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8646    1.7086    1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1668    2.7454    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6168    2.8330    0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8778    0.6007    1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6447   -0.1659    0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0042    0.9353    0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0182    2.6426   -1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2299    2.6432   -1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1836    1.0847   -1.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9302   -0.6032   -2.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915    1.0818   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  6
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 30 51  1  0
 51 25  1  0
 34 28  1  0
 42 37  1  0
 39 33  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  3 57  1  0
  3 58  1  0
  4 59  1  0
  4 60  1  0
  5 61  1  0
  5 62  1  0
  6 63  1  0
  6 64  1  0
  7 65  1  0
  7 66  1  0
  8 67  1  0
  8 68  1  0
  9 69  1  0
 10 70  1  0
 11 71  1  0
 11 72  1  0
 12 73  1  0
 12 74  1  0
 13 75  1  0
 13 76  1  0
 14 77  1  0
 14 78  1  0
 15 79  1  0
 15 80  1  0
 16 81  1  0
 16 82  1  0
 17 83  1  0
 17 84  1  0
 18 85  1  0
 18 86  1  0
 19 87  1  0
 19 88  1  0
 20 89  1  0
 20 90  1  0
 21 91  1  0
 21 92  1  0
 25 93  1  6
 26 94  1  0
 26 95  1  0
 27 96  1  0
 27 97  1  0
 29 98  1  0
 29 99  1  0
 29100  1  0
 31101  1  0
 32102  1  0
 32103  1  0
 33104  1  6
 34105  1  1
 35106  1  0
 35107  1  0
 36108  1  0
 36109  1  0
 38110  1  0
 38111  1  0
 38112  1  0
 39113  1  1
 40114  1  0
 40115  1  0
 41116  1  0
 41117  1  0
 42118  1  1
 43119  1  1
 44120  1  0
 44121  1  0
 44122  1  0
 45123  1  0
 45124  1  0
 46125  1  0
 46126  1  0
 47127  1  0
 47128  1  0
 48129  1  0
 49130  1  0
 49131  1  0
 49132  1  0
 50133  1  0
 50134  1  0
 50135  1  0
 51136  1  0
 51137  1  0
M  END


  Mrv1652303231702412D          

 59 62  0  0  1  0            999 V2000
   10.7171   -2.0625    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
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    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
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    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
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 H   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
   18.5762   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -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
   20.7197   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1486   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.5775   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.0065   -3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.8072   -2.4795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5056   -3.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9905   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5056   -4.3799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.3204   -4.5090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.7605   -5.1646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.9535   -4.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2085   -5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5675   -5.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8224   -6.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6294   -6.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8843   -7.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6913   -7.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3323   -7.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.8072   -4.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.2920   -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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  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>
HMDB0062456

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCCCCCC(=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/C49H86O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h14-15,30,39-40,42-46H,7-13,16-29,31-38H2,1-6H3/b15-14-/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1

> <INCHI_KEY>
SQHUGNAFKZZXOT-QXAJUEOOSA-N

> <FORMULA>
C49H86O2

> <MOLECULAR_WEIGHT>
707.225

> <EXACT_MASS>
706.662782009

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
95.41492737433789

> <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 (13Z)-docos-13-enoate

> <ALOGPS_LOGP>
11.06

> <JCHEM_LOGP>
16.339433266333337

> <ALOGPS_LOGS>
-7.99

> <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>
222.93050000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.18e-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 (13Z)-docos-13-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062456
     RDKit          3D
cholest-5-en-3b-yl (13Z-docosenoate)
137140  0  0  0  0  0  0  0  0999 V2000
   16.9748    2.0228    0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5335    0.5762    0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0721    0.4738    0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2585    1.1760   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5065    0.5539   -1.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7367    1.1320   -2.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2739    1.1606   -2.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5064   -0.1040   -2.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6811   -0.8886   -1.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7006   -1.1742   -0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2957   -0.7617   -0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3753   -1.9831   -0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5128   -2.7814    0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2182   -2.1296    1.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8946   -1.6536    2.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2362   -0.6290    1.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8945   -0.2155    2.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2655    0.8362    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0107    0.3538   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643    1.4026   -1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0400    1.8972   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0026    0.8494   -0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036   -0.3774   -0.7301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289    1.0411   -0.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099    0.0493   -0.1273 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9751   -0.1425    1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772    0.5371    1.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2391    0.4368    0.2375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3479    1.8524   -0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5510   -0.3972   -0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0243   -1.5500   -1.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2946   -2.1381   -0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2318   -0.9881   -0.4155 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5771   -0.0554    0.6174 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5312    1.0321    1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9106    0.5992    1.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5161   -0.3844    0.3508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5783    0.3003   -0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4417   -1.4809    0.2712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1609   -2.6410   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4149   -2.6074    0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6633   -1.1236    0.8400 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.0438   -0.8269    0.3506 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.2713   -1.0089   -1.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6491    0.4276    0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0399    0.5880    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7347    1.8344    0.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1193    1.9505    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9555    0.7358    0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0938    2.0970   -1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2635    0.0902   -1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1068    2.3227   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2191    2.6287    1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9661    2.0883    1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8218    0.0977   -0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1375    0.0271    1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8592    0.8509    1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8125   -0.6223    0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1825    1.1772    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5863    2.2499   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6356   -0.5302   -1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6058    0.9018   -1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0934    2.1919   -2.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0395    0.5584   -3.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    1.6817   -3.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9395    1.9164   -1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4303    0.0755   -2.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8154   -0.7656   -3.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6582   -1.3001   -0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9916   -1.7831    0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9925   -0.1671    0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0566   -0.1409   -1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7434   -2.6243   -1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3740   -1.7231   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8324   -3.6988    0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5571   -3.2574    0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5854   -2.8312    2.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9684   -1.2678    2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2223   -2.5822    2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9023   -1.3009    3.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9088   -1.1570    0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8215    0.2604    1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380   -1.1085    2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1120    0.1984    3.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0098    1.6655    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3430    1.2576    1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378   -0.6360   -0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0368    0.1955   -0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654    2.2863   -1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2974    1.0877   -2.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1751    2.4219    0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949    2.6760   -1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7287   -0.9109   -0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2689    0.2470    1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0919   -1.2257    1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7900   -0.0000    2.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1704    1.5866    1.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3324    2.2689   -0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6637    2.5594    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9630    1.9254   -1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4583   -2.0970   -1.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1388   -2.7896    0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7735   -2.7485   -1.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3786   -0.4887   -1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4553   -0.7127    1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5428    1.9095    0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0959    1.4600    1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9028    0.0812    2.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5456    1.5098    1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5411   -0.3168   -1.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4128    1.0267   -1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6727    0.9789   -1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1473   -1.7274    1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3866   -2.6559   -1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5724   -3.5677   -0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2553   -3.1477    0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1109   -3.1326    1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7162   -1.0079    1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6694   -1.6474    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5204   -1.6351   -1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2470   -1.5518   -1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4226   -0.0303   -1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7581    0.2966    2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0909    1.3464    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0746    0.6785   -0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6881   -0.2867    0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8646    1.7086    1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1668    2.7454    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6168    2.8330    0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8778    0.6007    1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6447   -0.1659    0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0042    0.9353    0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0182    2.6426   -1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2299    2.6432   -1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1836    1.0847   -1.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9302   -0.6032   -2.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915    1.0818   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  6
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 30 51  1  0
 51 25  1  0
 34 28  1  0
 42 37  1  0
 39 33  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  3 57  1  0
  3 58  1  0
  4 59  1  0
  4 60  1  0
  5 61  1  0
  5 62  1  0
  6 63  1  0
  6 64  1  0
  7 65  1  0
  7 66  1  0
  8 67  1  0
  8 68  1  0
  9 69  1  0
 10 70  1  0
 11 71  1  0
 11 72  1  0
 12 73  1  0
 12 74  1  0
 13 75  1  0
 13 76  1  0
 14 77  1  0
 14 78  1  0
 15 79  1  0
 15 80  1  0
 16 81  1  0
 16 82  1  0
 17 83  1  0
 17 84  1  0
 18 85  1  0
 18 86  1  0
 19 87  1  0
 19 88  1  0
 20 89  1  0
 20 90  1  0
 21 91  1  0
 21 92  1  0
 25 93  1  6
 26 94  1  0
 26 95  1  0
 27 96  1  0
 27 97  1  0
 29 98  1  0
 29 99  1  0
 29100  1  0
 31101  1  0
 32102  1  0
 32103  1  0
 33104  1  6
 34105  1  1
 35106  1  0
 35107  1  0
 36108  1  0
 36109  1  0
 38110  1  0
 38111  1  0
 38112  1  0
 39113  1  1
 40114  1  0
 40115  1  0
 41116  1  0
 41117  1  0
 42118  1  1
 43119  1  1
 44120  1  0
 44121  1  0
 44122  1  0
 45123  1  0
 45124  1  0
 46125  1  0
 46126  1  0
 47127  1  0
 47128  1  0
 48129  1  0
 49130  1  0
 49131  1  0
 49132  1  0
 50133  1  0
 50134  1  0
 50135  1  0
 51136  1  0
 51137  1  0
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      20.005  -3.850   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.339  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.005   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.672   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.672   3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.338   5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.673  -3.850   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0      22.673  -5.390   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0      24.006  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.340  -3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.674  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.007  -3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.341  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.675  -3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.008  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      33.342  -3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      34.676  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      36.009  -3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      37.343  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      38.677  -3.850   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      38.677  -5.390   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      40.010  -3.080   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      41.344  -3.850   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0      41.344  -2.310   0.000  0.00  0.00           H+0
HETATM   29  C   UNK     0      41.344  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      42.678  -6.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      44.011  -5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      44.011  -6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      44.011  -3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      42.678  -3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      45.345  -3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      46.679  -3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      46.679  -5.390   0.000  0.00  0.00           C+0
HETATM   38  H   UNK     0      46.679  -6.930   0.000  0.00  0.00           H+0
HETATM   39  C   UNK     0      48.012  -6.160   0.000  0.00  0.00           C+0
HETATM   40  H   UNK     0      48.173  -4.628   0.000  0.00  0.00           H+0
HETATM   41  C   UNK     0      49.477  -5.684   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      50.382  -6.930   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      49.477  -8.176   0.000  0.00  0.00           C+0
HETATM   44  H   UNK     0      50.998  -8.417   0.000  0.00  0.00           H+0
HETATM   45  C   UNK     0      49.953  -9.641   0.000  0.00  0.00           C+0
HETATM   46  H   UNK     0      48.447  -9.320   0.000  0.00  0.00           H+0
HETATM   47  C   UNK     0      48.923 -10.785   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      51.459  -9.961   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      51.935 -11.425   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      53.442 -11.746   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      53.917 -13.210   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      55.424 -13.530   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      52.887 -14.355   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      48.012  -7.700   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      48.173  -9.232   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      46.679  -8.470   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      45.345  -7.700   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      45.345  -6.160   0.000  0.00  0.00           C+0
HETATM   59  H   UNK     0      45.345  -4.620   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    2   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   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    HMDB0062456
HETATM    1  C1  UNL     1      16.975   2.023   0.503  1.00  0.00           C  
HETATM    2  C2  UNL     1      16.534   0.576   0.556  1.00  0.00           C  
HETATM    3  C3  UNL     1      15.072   0.474   0.867  1.00  0.00           C  
HETATM    4  C4  UNL     1      14.258   1.176  -0.179  1.00  0.00           C  
HETATM    5  C5  UNL     1      14.506   0.554  -1.519  1.00  0.00           C  
HETATM    6  C6  UNL     1      13.737   1.132  -2.648  1.00  0.00           C  
HETATM    7  C7  UNL     1      12.274   1.161  -2.594  1.00  0.00           C  
HETATM    8  C8  UNL     1      11.506  -0.104  -2.471  1.00  0.00           C  
HETATM    9  C9  UNL     1      11.681  -0.889  -1.256  1.00  0.00           C  
HETATM   10  C10 UNL     1      10.701  -1.174  -0.409  1.00  0.00           C  
HETATM   11  C11 UNL     1       9.296  -0.762  -0.542  1.00  0.00           C  
HETATM   12  C12 UNL     1       8.375  -1.983  -0.600  1.00  0.00           C  
HETATM   13  C13 UNL     1       8.513  -2.781   0.626  1.00  0.00           C  
HETATM   14  C14 UNL     1       8.218  -2.130   1.897  1.00  0.00           C  
HETATM   15  C15 UNL     1       6.895  -1.654   2.279  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.236  -0.629   1.439  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.894  -0.215   2.089  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.265   0.836   1.217  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.011   0.354  -0.174  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.364   1.403  -1.014  1.00  0.00           C  
HETATM   21  C21 UNL     1       2.040   1.897  -0.562  1.00  0.00           C  
HETATM   22  C22 UNL     1       1.003   0.849  -0.494  1.00  0.00           C  
HETATM   23  O1  UNL     1       1.304  -0.377  -0.730  1.00  0.00           O  
HETATM   24  O2  UNL     1      -0.329   1.041  -0.192  1.00  0.00           O  
HETATM   25  C23 UNL     1      -1.310   0.049  -0.127  1.00  0.00           C  
HETATM   26  C24 UNL     1      -1.975  -0.143   1.185  1.00  0.00           C  
HETATM   27  C25 UNL     1      -3.277   0.537   1.414  1.00  0.00           C  
HETATM   28  C26 UNL     1      -4.239   0.437   0.238  1.00  0.00           C  
HETATM   29  C27 UNL     1      -4.348   1.852  -0.309  1.00  0.00           C  
HETATM   30  C28 UNL     1      -3.551  -0.397  -0.783  1.00  0.00           C  
HETATM   31  C29 UNL     1      -4.024  -1.550  -1.199  1.00  0.00           C  
HETATM   32  C30 UNL     1      -5.295  -2.138  -0.689  1.00  0.00           C  
HETATM   33  C31 UNL     1      -6.232  -0.988  -0.415  1.00  0.00           C  
HETATM   34  C32 UNL     1      -5.577  -0.055   0.617  1.00  0.00           C  
HETATM   35  C33 UNL     1      -6.531   1.032   1.024  1.00  0.00           C  
HETATM   36  C34 UNL     1      -7.911   0.599   1.355  1.00  0.00           C  
HETATM   37  C35 UNL     1      -8.516  -0.384   0.351  1.00  0.00           C  
HETATM   38  C36 UNL     1      -8.578   0.300  -0.959  1.00  0.00           C  
HETATM   39  C37 UNL     1      -7.442  -1.481   0.271  1.00  0.00           C  
HETATM   40  C38 UNL     1      -8.161  -2.641  -0.279  1.00  0.00           C  
HETATM   41  C39 UNL     1      -9.415  -2.607   0.615  1.00  0.00           C  
HETATM   42  C40 UNL     1      -9.663  -1.124   0.840  1.00  0.00           C  
HETATM   43  C41 UNL     1     -11.044  -0.827   0.351  1.00  0.00           C  
HETATM   44  C42 UNL     1     -11.271  -1.009  -1.112  1.00  0.00           C  
HETATM   45  C43 UNL     1     -11.649   0.428   0.922  1.00  0.00           C  
HETATM   46  C44 UNL     1     -13.040   0.588   0.353  1.00  0.00           C  
HETATM   47  C45 UNL     1     -13.735   1.834   0.885  1.00  0.00           C  
HETATM   48  C46 UNL     1     -15.119   1.950   0.287  1.00  0.00           C  
HETATM   49  C47 UNL     1     -15.956   0.736   0.646  1.00  0.00           C  
HETATM   50  C48 UNL     1     -15.094   2.097  -1.214  1.00  0.00           C  
HETATM   51  C49 UNL     1      -2.263   0.090  -1.313  1.00  0.00           C  
HETATM   52  H1  UNL     1      17.107   2.323  -0.554  1.00  0.00           H  
HETATM   53  H2  UNL     1      16.219   2.629   1.046  1.00  0.00           H  
HETATM   54  H3  UNL     1      17.966   2.088   1.032  1.00  0.00           H  
HETATM   55  H4  UNL     1      16.822   0.098  -0.390  1.00  0.00           H  
HETATM   56  H5  UNL     1      17.138   0.027   1.340  1.00  0.00           H  
HETATM   57  H6  UNL     1      14.859   0.851   1.894  1.00  0.00           H  
HETATM   58  H7  UNL     1      14.812  -0.622   0.821  1.00  0.00           H  
HETATM   59  H8  UNL     1      13.182   1.177   0.115  1.00  0.00           H  
HETATM   60  H9  UNL     1      14.586   2.250  -0.156  1.00  0.00           H  
HETATM   61  H10 UNL     1      14.636  -0.530  -1.533  1.00  0.00           H  
HETATM   62  H11 UNL     1      15.606   0.902  -1.754  1.00  0.00           H  
HETATM   63  H12 UNL     1      14.093   2.192  -2.800  1.00  0.00           H  
HETATM   64  H13 UNL     1      14.040   0.558  -3.565  1.00  0.00           H  
HETATM   65  H14 UNL     1      11.926   1.682  -3.552  1.00  0.00           H  
HETATM   66  H15 UNL     1      11.940   1.916  -1.811  1.00  0.00           H  
HETATM   67  H16 UNL     1      10.430   0.075  -2.694  1.00  0.00           H  
HETATM   68  H17 UNL     1      11.815  -0.766  -3.364  1.00  0.00           H  
HETATM   69  H18 UNL     1      12.658  -1.300  -0.994  1.00  0.00           H  
HETATM   70  H19 UNL     1      10.992  -1.783   0.473  1.00  0.00           H  
HETATM   71  H20 UNL     1       8.992  -0.167   0.370  1.00  0.00           H  
HETATM   72  H21 UNL     1       9.057  -0.141  -1.388  1.00  0.00           H  
HETATM   73  H22 UNL     1       8.743  -2.624  -1.500  1.00  0.00           H  
HETATM   74  H23 UNL     1       7.374  -1.723  -0.900  1.00  0.00           H  
HETATM   75  H24 UNL     1       7.832  -3.699   0.484  1.00  0.00           H  
HETATM   76  H25 UNL     1       9.557  -3.257   0.648  1.00  0.00           H  
HETATM   77  H26 UNL     1       8.585  -2.831   2.752  1.00  0.00           H  
HETATM   78  H27 UNL     1       8.968  -1.268   2.037  1.00  0.00           H  
HETATM   79  H28 UNL     1       6.222  -2.582   2.370  1.00  0.00           H  
HETATM   80  H29 UNL     1       6.902  -1.301   3.367  1.00  0.00           H  
HETATM   81  H30 UNL     1       5.909  -1.157   0.490  1.00  0.00           H  
HETATM   82  H31 UNL     1       6.821   0.260   1.288  1.00  0.00           H  
HETATM   83  H32 UNL     1       4.238  -1.109   2.210  1.00  0.00           H  
HETATM   84  H33 UNL     1       5.112   0.198   3.074  1.00  0.00           H  
HETATM   85  H34 UNL     1       5.010   1.666   1.140  1.00  0.00           H  
HETATM   86  H35 UNL     1       3.343   1.258   1.656  1.00  0.00           H  
HETATM   87  H36 UNL     1       3.538  -0.636  -0.210  1.00  0.00           H  
HETATM   88  H37 UNL     1       5.037   0.196  -0.650  1.00  0.00           H  
HETATM   89  H38 UNL     1       4.065   2.286  -1.021  1.00  0.00           H  
HETATM   90  H39 UNL     1       3.297   1.088  -2.077  1.00  0.00           H  
HETATM   91  H40 UNL     1       2.175   2.422   0.413  1.00  0.00           H  
HETATM   92  H41 UNL     1       1.695   2.676  -1.273  1.00  0.00           H  
HETATM   93  H42 UNL     1      -0.729  -0.911  -0.329  1.00  0.00           H  
HETATM   94  H43 UNL     1      -1.269   0.247   1.971  1.00  0.00           H  
HETATM   95  H44 UNL     1      -2.092  -1.226   1.463  1.00  0.00           H  
HETATM   96  H45 UNL     1      -3.790  -0.000   2.256  1.00  0.00           H  
HETATM   97  H46 UNL     1      -3.170   1.587   1.779  1.00  0.00           H  
HETATM   98  H47 UNL     1      -3.332   2.269  -0.579  1.00  0.00           H  
HETATM   99  H48 UNL     1      -4.664   2.559   0.520  1.00  0.00           H  
HETATM  100  H49 UNL     1      -4.963   1.925  -1.205  1.00  0.00           H  
HETATM  101  H50 UNL     1      -3.458  -2.097  -1.951  1.00  0.00           H  
HETATM  102  H51 UNL     1      -5.139  -2.790   0.197  1.00  0.00           H  
HETATM  103  H52 UNL     1      -5.774  -2.748  -1.511  1.00  0.00           H  
HETATM  104  H53 UNL     1      -6.379  -0.489  -1.388  1.00  0.00           H  
HETATM  105  H54 UNL     1      -5.455  -0.713   1.530  1.00  0.00           H  
HETATM  106  H55 UNL     1      -6.543   1.910   0.336  1.00  0.00           H  
HETATM  107  H56 UNL     1      -6.096   1.460   1.978  1.00  0.00           H  
HETATM  108  H57 UNL     1      -7.903   0.081   2.333  1.00  0.00           H  
HETATM  109  H58 UNL     1      -8.546   1.510   1.409  1.00  0.00           H  
HETATM  110  H59 UNL     1      -8.541  -0.317  -1.855  1.00  0.00           H  
HETATM  111  H60 UNL     1      -9.413   1.027  -1.060  1.00  0.00           H  
HETATM  112  H61 UNL     1      -7.673   0.979  -1.031  1.00  0.00           H  
HETATM  113  H62 UNL     1      -7.147  -1.727   1.326  1.00  0.00           H  
HETATM  114  H63 UNL     1      -8.387  -2.656  -1.338  1.00  0.00           H  
HETATM  115  H64 UNL     1      -7.572  -3.568  -0.062  1.00  0.00           H  
HETATM  116  H65 UNL     1     -10.255  -3.148   0.191  1.00  0.00           H  
HETATM  117  H66 UNL     1      -9.111  -3.133   1.551  1.00  0.00           H  
HETATM  118  H67 UNL     1      -9.716  -1.008   1.965  1.00  0.00           H  
HETATM  119  H68 UNL     1     -11.669  -1.647   0.840  1.00  0.00           H  
HETATM  120  H69 UNL     1     -10.520  -1.635  -1.613  1.00  0.00           H  
HETATM  121  H70 UNL     1     -12.247  -1.552  -1.325  1.00  0.00           H  
HETATM  122  H71 UNL     1     -11.423  -0.030  -1.605  1.00  0.00           H  
HETATM  123  H72 UNL     1     -11.758   0.297   2.018  1.00  0.00           H  
HETATM  124  H73 UNL     1     -11.091   1.346   0.662  1.00  0.00           H  
HETATM  125  H74 UNL     1     -13.075   0.679  -0.744  1.00  0.00           H  
HETATM  126  H75 UNL     1     -13.688  -0.287   0.599  1.00  0.00           H  
HETATM  127  H76 UNL     1     -13.865   1.709   1.969  1.00  0.00           H  
HETATM  128  H77 UNL     1     -13.167   2.745   0.703  1.00  0.00           H  
HETATM  129  H78 UNL     1     -15.617   2.833   0.728  1.00  0.00           H  
HETATM  130  H79 UNL     1     -15.878   0.601   1.740  1.00  0.00           H  
HETATM  131  H80 UNL     1     -15.645  -0.166   0.065  1.00  0.00           H  
HETATM  132  H81 UNL     1     -17.004   0.935   0.366  1.00  0.00           H  
HETATM  133  H82 UNL     1     -16.018   2.643  -1.568  1.00  0.00           H  
HETATM  134  H83 UNL     1     -14.230   2.643  -1.604  1.00  0.00           H  
HETATM  135  H84 UNL     1     -15.184   1.085  -1.690  1.00  0.00           H  
HETATM  136  H85 UNL     1      -1.930  -0.603  -2.127  1.00  0.00           H  
HETATM  137  H86 UNL     1      -2.292   1.082  -1.788  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3   55   56
CONECT    3    4   57   58
CONECT    4    5   59   60
CONECT    5    6   61   62
CONECT    6    7   63   64
CONECT    7    8   65   66
CONECT    8    9   67   68
CONECT    9   10   10   69
CONECT   10   11   70
CONECT   11   12   71   72
CONECT   12   13   73   74
CONECT   13   14   75   76
CONECT   14   15   77   78
CONECT   15   16   79   80
CONECT   16   17   81   82
CONECT   17   18   83   84
CONECT   18   19   85   86
CONECT   19   20   87   88
CONECT   20   21   89   90
CONECT   21   22   91   92
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   51   93
CONECT   26   27   94   95
CONECT   27   28   96   97
CONECT   28   29   30   34
CONECT   29   98   99  100
CONECT   30   31   31   51
CONECT   31   32  101
CONECT   32   33  102  103
CONECT   33   34   39  104
CONECT   34   35  105
CONECT   35   36  106  107
CONECT   36   37  108  109
CONECT   37   38   39   42
CONECT   38  110  111  112
CONECT   39   40  113
CONECT   40   41  114  115
CONECT   41   42  116  117
CONECT   42   43  118
CONECT   43   44   45  119
CONECT   44  120  121  122
CONECT   45   46  123  124
CONECT   46   47  125  126
CONECT   47   48  127  128
CONECT   48   49   50  129
CONECT   49  130  131  132
CONECT   50  133  134  135
CONECT   51  136  137
END

HMDB0062456
     RDKit          3D
cholest-5-en-3b-yl (13Z-docosenoate)
137140  0  0  0  0  0  0  0  0999 V2000
   16.9748    2.0228    0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5335    0.5762    0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0721    0.4738    0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2585    1.1760   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5065    0.5539   -1.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7367    1.1320   -2.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2739    1.1606   -2.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5064   -0.1040   -2.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6811   -0.8886   -1.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7006   -1.1742   -0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2957   -0.7617   -0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3753   -1.9831   -0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5128   -2.7814    0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2182   -2.1296    1.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8946   -1.6536    2.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2362   -0.6290    1.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8945   -0.2155    2.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2655    0.8362    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0107    0.3538   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643    1.4026   -1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0400    1.8972   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0026    0.8494   -0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036   -0.3774   -0.7301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289    1.0411   -0.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099    0.0493   -0.1273 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9751   -0.1425    1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772    0.5371    1.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2391    0.4368    0.2375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3479    1.8524   -0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5510   -0.3972   -0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0243   -1.5500   -1.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2946   -2.1381   -0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2318   -0.9881   -0.4155 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5771   -0.0554    0.6174 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5312    1.0321    1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9106    0.5992    1.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5161   -0.3844    0.3508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5783    0.3003   -0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4417   -1.4809    0.2712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1609   -2.6410   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4149   -2.6074    0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6633   -1.1236    0.8400 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.0438   -0.8269    0.3506 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.2713   -1.0089   -1.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6491    0.4276    0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0399    0.5880    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7347    1.8344    0.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1193    1.9505    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9555    0.7358    0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0938    2.0970   -1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2635    0.0902   -1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1068    2.3227   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2191    2.6287    1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9661    2.0883    1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8218    0.0977   -0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1375    0.0271    1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8592    0.8509    1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8125   -0.6223    0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1825    1.1772    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5863    2.2499   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6356   -0.5302   -1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6058    0.9018   -1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0934    2.1919   -2.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0395    0.5584   -3.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    1.6817   -3.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9395    1.9164   -1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4303    0.0755   -2.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8154   -0.7656   -3.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6582   -1.3001   -0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9916   -1.7831    0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9925   -0.1671    0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0566   -0.1409   -1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7434   -2.6243   -1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3740   -1.7231   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8324   -3.6988    0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5571   -3.2574    0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5854   -2.8312    2.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9684   -1.2678    2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2223   -2.5822    2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9023   -1.3009    3.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9088   -1.1570    0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8215    0.2604    1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380   -1.1085    2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1120    0.1984    3.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0098    1.6655    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3430    1.2576    1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378   -0.6360   -0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0368    0.1955   -0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654    2.2863   -1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2974    1.0877   -2.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1751    2.4219    0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949    2.6760   -1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7287   -0.9109   -0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2689    0.2470    1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0919   -1.2257    1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7900   -0.0000    2.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1704    1.5866    1.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3324    2.2689   -0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6637    2.5594    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9630    1.9254   -1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4583   -2.0970   -1.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1388   -2.7896    0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7735   -2.7485   -1.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3786   -0.4887   -1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4553   -0.7127    1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5428    1.9095    0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0959    1.4600    1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9028    0.0812    2.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5456    1.5098    1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5411   -0.3168   -1.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4128    1.0267   -1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6727    0.9789   -1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1473   -1.7274    1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3866   -2.6559   -1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5724   -3.5677   -0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2553   -3.1477    0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1109   -3.1326    1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7162   -1.0079    1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6694   -1.6474    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5204   -1.6351   -1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2470   -1.5518   -1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4226   -0.0303   -1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7581    0.2966    2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0909    1.3464    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0746    0.6785   -0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6881   -0.2867    0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8646    1.7086    1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1668    2.7454    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6168    2.8330    0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8778    0.6007    1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6447   -0.1659    0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0042    0.9353    0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0182    2.6426   -1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2299    2.6432   -1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1836    1.0847   -1.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9302   -0.6032   -2.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915    1.0818   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  6
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 30 51  1  0
 51 25  1  0
 34 28  1  0
 42 37  1  0
 39 33  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  3 57  1  0
  3 58  1  0
  4 59  1  0
  4 60  1  0
  5 61  1  0
  5 62  1  0
  6 63  1  0
  6 64  1  0
  7 65  1  0
  7 66  1  0
  8 67  1  0
  8 68  1  0
  9 69  1  0
 10 70  1  0
 11 71  1  0
 11 72  1  0
 12 73  1  0
 12 74  1  0
 13 75  1  0
 13 76  1  0
 14 77  1  0
 14 78  1  0
 15 79  1  0
 15 80  1  0
 16 81  1  0
 16 82  1  0
 17 83  1  0
 17 84  1  0
 18 85  1  0
 18 86  1  0
 19 87  1  0
 19 88  1  0
 20 89  1  0
 20 90  1  0
 21 91  1  0
 21 92  1  0
 25 93  1  6
 26 94  1  0
 26 95  1  0
 27 96  1  0
 27 97  1  0
 29 98  1  0
 29 99  1  0
 29100  1  0
 31101  1  0
 32102  1  0
 32103  1  0
 33104  1  6
 34105  1  1
 35106  1  0
 35107  1  0
 36108  1  0
 36109  1  0
 38110  1  0
 38111  1  0
 38112  1  0
 39113  1  1
 40114  1  0
 40115  1  0
 41116  1  0
 41117  1  0
 42118  1  1
 43119  1  1
 44120  1  0
 44121  1  0
 44122  1  0
 45123  1  0
 45124  1  0
 46125  1  0
 46126  1  0
 47127  1  0
 47128  1  0
 48129  1  0
 49130  1  0
 49131  1  0
 49132  1  0
 50133  1  0
 50134  1  0
 50135  1  0
 51136  1  0
 51137  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cholest-5-en-3b-yl (13Z-docosenoic acid)	Generator

Chemical Formula

C₄₉H₈₆O₂

Average Molecular Weight

707.225

Monoisotopic Molecular Weight

706.662782009

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 (13Z)-docos-13-enoate

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 (13Z)-docos-13-enoate

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCCC)=C(/[H])CCCCCCCCCCCC(=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/C49H86O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h14-15,30,39-40,42-46H,7-13,16-29,31-38H2,1-6H3/b15-14-/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1

InChI Key

SQHUGNAFKZZXOT-QXAJUEOOSA-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 (LMST01020025 )

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	7.2e-06 g/l	ALOGPS
LogP	11.06	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	11.06	ALOGPS
logP	16.34	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	26	ChemAxon
Refractivity	222.93 m³·mol⁻¹	ChemAxon
Polarizability	95.41 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]-	314.687	30932474
DeepCCS	[M+Na]+	288.25	30932474
AllCCS	[M+H]+	269.4	32859911
AllCCS	[M+H-H2O]+	269.2	32859911
AllCCS	[M+NH4]+	269.5	32859911
AllCCS	[M+Na]+	269.6	32859911
AllCCS	[M-H]-	227.5	32859911
AllCCS	[M+Na-2H]-	234.7	32859911
AllCCS	[M+HCOO]-	242.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
cholest-5-en-3b-yl (13Z-docosenoate)	[H]\C(CCCCCCCC)=C(/[H])CCCCCCCCCCCC(=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]	4546.0	Standard polar	33892256
cholest-5-en-3b-yl (13Z-docosenoate)	[H]\C(CCCCCCCC)=C(/[H])CCCCCCCCCCCC(=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]	5264.2	Standard non polar	33892256
cholest-5-en-3b-yl (13Z-docosenoate)	[H]\C(CCCCCCCC)=C(/[H])CCCCCCCCCCCC(=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]	5160.3	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 - cholest-5-en-3b-yl (13Z-docosenoate) 10V, Positive-QTOF	splash10-0ab9-1019013600-21f0943dddeda0f6b589	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3b-yl (13Z-docosenoate) 20V, Positive-QTOF	splash10-00y0-2129011000-5f03d7ba98e786c5550e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3b-yl (13Z-docosenoate) 40V, Positive-QTOF	splash10-056r-5169103000-f5245b64eb539c3298f9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3b-yl (13Z-docosenoate) 10V, Negative-QTOF	splash10-0a4i-0006000900-e969b9fcf3204788423a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3b-yl (13Z-docosenoate) 20V, Negative-QTOF	splash10-000i-0009000200-42a58032ba649042b30d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3b-yl (13Z-docosenoate) 40V, Negative-QTOF	splash10-014u-2009000000-7d4c431d4f6384b619ea	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3b-yl (13Z-docosenoate) 10V, Negative-QTOF	splash10-0a4i-0002000900-507705fcb661cd5e0403	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3b-yl (13Z-docosenoate) 20V, Negative-QTOF	splash10-0a4i-0005000900-ccb3ab1ce7246b81b5f9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3b-yl (13Z-docosenoate) 40V, Negative-QTOF	splash10-0zg0-3149103700-40de0d7c8eaa32f9c478	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3b-yl (13Z-docosenoate) 10V, Positive-QTOF	splash10-0670-3119011400-f4023d6917a9239b9949	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3b-yl (13Z-docosenoate) 20V, Positive-QTOF	splash10-0ab9-9311010100-238c38e87822c568a8d8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3b-yl (13Z-docosenoate) 40V, Positive-QTOF	splash10-0a4i-9710010000-47cb4f15cbb1fd3eb25d	2021-09-23	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

16219158

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-3b-yl (13Z-docosenoate) (HMDB0062456)

MOL for HMDB0062456 (cholest-5-en-3b-yl (13Z-docosenoate))

3D MOL for HMDB0062456 (cholest-5-en-3b-yl (13Z-docosenoate))

3D SDF for HMDB0062456 (cholest-5-en-3b-yl (13Z-docosenoate))

3D-SDF for HMDB0062456 (cholest-5-en-3b-yl (13Z-docosenoate))

PDB for HMDB0062456 (cholest-5-en-3b-yl (13Z-docosenoate))

3D PDB for HMDB0062456 (cholest-5-en-3b-yl (13Z-docosenoate))

SMILES for HMDB0062456 (cholest-5-en-3b-yl (13Z-docosenoate))

INCHI for HMDB0062456 (cholest-5-en-3b-yl (13Z-docosenoate))

Structure for HMDB0062456 (cholest-5-en-3b-yl (13Z-docosenoate))

3D Structure for HMDB0062456 (cholest-5-en-3b-yl (13Z-docosenoate))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra