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 01:41:06 UTC

Update Date

2022-03-07 03:17:55 UTC

HMDB ID

HMDB0062454

Secondary Accession Numbers

HMDB62454

Metabolite Identification

Common Name

cholest-5-en-3b-yl (9Z-heptadecenoate)

Description

cholesteryl (9Z)-heptadecenoate, also known as ce(17:1(9Z)), belongs to the class of organic compounds known as cholesteryl esters. Cholesteryl esters are compounds containing an esterified cholestane moiety. cholesteryl (9Z)-heptadecenoate 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          

 54 57  0  0  1  0            999 V2000
    7.8592   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 H   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
   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
   15.0039   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4328   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8618   -3.7125    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
   17.1473   -1.6500    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
   19.2907   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2907   -3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0914   -2.4795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7898   -3.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2747   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7898   -4.3799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.6047   -4.5090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0447   -5.1646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.2378   -4.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4927   -5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8517   -5.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1067   -6.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9136   -6.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1686   -7.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9755   -7.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6165   -7.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0914   -4.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5762   -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
  2 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 22 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  6  0  0  0
 40 41  1  6  0  0  0
 40 42  1  1  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 38 49  1  0  0  0  0
 34 49  1  0  0  0  0
 49 50  1  6  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 26 53  1  0  0  0  0
 32 53  1  0  0  0  0
 53 54  1  1  0  0  0
M  END

HMDB0062454
     RDKit          3D
cholest-5-en-3b-yl (9Z-heptadecenoate)
122125  0  0  0  0  0  0  0  0999 V2000
   13.4687    0.2122   -0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6597   -1.1065   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5298   -2.0423   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2949   -1.9017    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3926   -0.7476    0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8355    0.4815    1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7484    1.5431    0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5592    1.8066   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4143    1.6096   -1.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1663    1.1107   -0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7999   -0.1762   -1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5444   -0.8040   -0.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3785    0.1186   -0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001   -0.4828   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2321   -0.8222    1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5435    0.3770    2.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5170    1.4378    2.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8199    2.5366    2.5669 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2567    1.3211    1.4760 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    2.4215    1.5218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1574    2.7707    0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5610    2.2698   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315    0.8375    0.3409 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7458   -0.0514   -0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4171    0.8040    1.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7704   -0.2960    2.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4355   -1.4537    1.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1280   -1.1621    0.5062 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1309    0.3369    0.2516 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9019    0.6994   -0.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3720    0.3601   -0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4711   -1.1097   -0.4960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0101   -1.8508   -1.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5363   -1.5738    0.6231 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8084   -3.0511    0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3140   -3.1264    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6993   -1.6673    0.1088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0250   -1.4209   -0.4234 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3057   -1.8318   -1.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5702   -0.0918   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9485    0.2003   -0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4025    1.5694   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7655    1.9253   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7936    1.9407   -2.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7541    0.9623    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7850    1.9810    2.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0618    0.2532   -1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7565    1.0788   -0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4143    0.3199   -1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0347   -0.9029    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5743   -1.5780   -0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9554   -3.1184   -0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2589   -2.1966   -1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6248   -2.8495    0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5365   -2.1313    1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2344   -0.4668   -0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3480   -1.0193    0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8466    0.2297    2.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8081    0.8599    0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8607    1.3858    1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2262    2.4852    1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3913    2.1840   -1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3418    1.8270   -2.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3959    1.9101   -0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2034    0.9400    0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7302    0.0088   -2.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6465   -0.8771   -1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3485   -1.7111   -1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7803   -1.1074    0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5598    1.1308   -0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1978    0.2822   -1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085    0.2412   -0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9101   -1.4185   -0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0533   -1.5518    1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3075   -1.3375    1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5050    0.8446    1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5955    0.0414    3.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8963    3.2942    2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5158    2.5593   -0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664    3.9025    0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6854    2.2881   -1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    2.9193    0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2590   -0.7578    0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2183   -0.5777   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0149    0.6274   -0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5572   -0.3571    3.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6534   -2.2461    1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1472   -1.8994    2.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5522   -1.6946   -0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7021    0.7614    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5633    0.1262   -1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7728    1.7640   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6185    0.8448    0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9451    0.7665   -1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9708   -1.1467   -2.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9695   -2.2200   -1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6236   -2.7422   -1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9345   -1.1758    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6085   -3.5369    1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2358   -3.5948   -0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8460   -3.5087    1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5671   -3.7813   -0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7011   -1.2671    1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6953   -2.1674    0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7574   -1.2497   -2.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4085   -1.7552   -1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0981   -2.9342   -1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6660   -0.0103    1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9328    0.7623   -0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9624    0.2434   -1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7059   -0.5369   -0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4132    1.5423    1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6381    2.3522   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0032    2.9386   -0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6558    2.5689   -2.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8695    2.4558   -2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8583    0.9055   -2.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4079    0.6615    1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8621    0.0833   -0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7096    1.5086    0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5016    2.8481    2.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4569    1.8161    3.4513 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  2  0
  9 10  1  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  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 25 46  1  0
 46 20  1  0
 29 23  1  0
 37 32  1  0
 34 28  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  2 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  0
  5 57  1  0
  6 58  1  0
  6 59  1  0
  7 60  1  0
  7 61  1  0
  8 62  1  0
  9 63  1  0
 10 64  1  0
 10 65  1  0
 11 66  1  0
 11 67  1  0
 12 68  1  0
 12 69  1  0
 13 70  1  0
 13 71  1  0
 14 72  1  0
 14 73  1  0
 15 74  1  0
 15 75  1  0
 16 76  1  0
 16 77  1  0
 20 78  1  1
 21 79  1  0
 21 80  1  0
 22 81  1  0
 22 82  1  0
 24 83  1  0
 24 84  1  0
 24 85  1  0
 26 86  1  0
 27 87  1  0
 27 88  1  0
 28 89  1  6
 29 90  1  1
 30 91  1  0
 30 92  1  0
 31 93  1  0
 31 94  1  0
 33 95  1  0
 33 96  1  0
 33 97  1  0
 34 98  1  1
 35 99  1  0
 35100  1  0
 36101  1  0
 36102  1  0
 37103  1  1
 38104  1  1
 39105  1  0
 39106  1  0
 39107  1  0
 40108  1  0
 40109  1  0
 41110  1  0
 41111  1  0
 42112  1  0
 42113  1  0
 43114  1  0
 44115  1  0
 44116  1  0
 44117  1  0
 45118  1  0
 45119  1  0
 45120  1  0
 46121  1  0
 46122  1  0
M  END

  Mrv1652303231702412D          

 54 57  0  0  1  0            999 V2000
    7.8592   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 H   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
   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
   15.0039   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4328   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8618   -3.7125    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
   17.1473   -1.6500    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
   19.2907   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2907   -3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0914   -2.4795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7898   -3.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2747   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7898   -4.3799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.6047   -4.5090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0447   -5.1646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.2378   -4.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4927   -5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8517   -5.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1067   -6.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9136   -6.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1686   -7.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9755   -7.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6165   -7.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0914   -4.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5762   -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
  2 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 22 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  6  0  0  0
 40 41  1  6  0  0  0
 40 42  1  1  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 38 49  1  0  0  0  0
 34 49  1  0  0  0  0
 49 50  1  6  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 26 53  1  0  0  0  0
 32 53  1  0  0  0  0
 53 54  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0062454

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CCCCCCC)=C(/[H])CCCCCCCC(=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/C44H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-42(45)46-37-29-31-43(5)36(33-37)25-26-38-40-28-27-39(35(4)23-21-22-34(2)3)44(40,6)32-30-41(38)43/h13-14,25,34-35,37-41H,7-12,15-24,26-33H2,1-6H3/b14-13-/t35-,37+,38+,39-,40+,41+,43+,44-/m1/s1

> <INCHI_KEY>
RLMIGWIAENJHMP-RJRTUNKTSA-N

> <FORMULA>
C44H76O2

> <MOLECULAR_WEIGHT>
637.09

> <EXACT_MASS>
636.584531687

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
84.49594349473341

> <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 (9Z)-heptadec-9-enoate

> <ALOGPS_LOGP>
10.54

> <JCHEM_LOGP>
14.116589941333334

> <ALOGPS_LOGS>
-8.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.042198548687182

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
199.92550000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.22e-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 (9Z)-heptadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062454
     RDKit          3D
cholest-5-en-3b-yl (9Z-heptadecenoate)
122125  0  0  0  0  0  0  0  0999 V2000
   13.4687    0.2122   -0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6597   -1.1065   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5298   -2.0423   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2949   -1.9017    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3926   -0.7476    0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8355    0.4815    1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7484    1.5431    0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5592    1.8066   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4143    1.6096   -1.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1663    1.1107   -0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7999   -0.1762   -1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5444   -0.8040   -0.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3785    0.1186   -0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001   -0.4828   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2321   -0.8222    1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5435    0.3770    2.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5170    1.4378    2.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8199    2.5366    2.5669 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2567    1.3211    1.4760 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    2.4215    1.5218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1574    2.7707    0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5610    2.2698   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315    0.8375    0.3409 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7458   -0.0514   -0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4171    0.8040    1.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7704   -0.2960    2.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4355   -1.4537    1.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1280   -1.1621    0.5062 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1309    0.3369    0.2516 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9019    0.6994   -0.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3720    0.3601   -0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4711   -1.1097   -0.4960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0101   -1.8508   -1.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5363   -1.5738    0.6231 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8084   -3.0511    0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3140   -3.1264    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6993   -1.6673    0.1088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0250   -1.4209   -0.4234 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3057   -1.8318   -1.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5702   -0.0918   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9485    0.2003   -0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4025    1.5694   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7655    1.9253   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7936    1.9407   -2.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7541    0.9623    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7850    1.9810    2.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0618    0.2532   -1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7565    1.0788   -0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4143    0.3199   -1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0347   -0.9029    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5743   -1.5780   -0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9554   -3.1184   -0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2589   -2.1966   -1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6248   -2.8495    0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5365   -2.1313    1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2344   -0.4668   -0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3480   -1.0193    0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8466    0.2297    2.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8081    0.8599    0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8607    1.3858    1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2262    2.4852    1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3913    2.1840   -1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3418    1.8270   -2.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3959    1.9101   -0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2034    0.9400    0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7302    0.0088   -2.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6465   -0.8771   -1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3485   -1.7111   -1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7803   -1.1074    0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5598    1.1308   -0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1978    0.2822   -1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085    0.2412   -0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9101   -1.4185   -0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0533   -1.5518    1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3075   -1.3375    1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5050    0.8446    1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5955    0.0414    3.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8963    3.2942    2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5158    2.5593   -0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664    3.9025    0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6854    2.2881   -1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    2.9193    0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2590   -0.7578    0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2183   -0.5777   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0149    0.6274   -0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5572   -0.3571    3.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6534   -2.2461    1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1472   -1.8994    2.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5522   -1.6946   -0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7021    0.7614    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5633    0.1262   -1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7728    1.7640   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6185    0.8448    0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9451    0.7665   -1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9708   -1.1467   -2.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9695   -2.2200   -1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6236   -2.7422   -1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9345   -1.1758    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6085   -3.5369    1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2358   -3.5948   -0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8460   -3.5087    1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5671   -3.7813   -0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7011   -1.2671    1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6953   -2.1674    0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7574   -1.2497   -2.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4085   -1.7552   -1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0981   -2.9342   -1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6660   -0.0103    1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9328    0.7623   -0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9624    0.2434   -1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7059   -0.5369   -0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4132    1.5423    1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6381    2.3522   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0032    2.9386   -0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6558    2.5689   -2.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8695    2.4558   -2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8583    0.9055   -2.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4079    0.6615    1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8621    0.0833   -0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7096    1.5086    0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5016    2.8481    2.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4569    1.8161    3.4513 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  2  0
  9 10  1  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  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 25 46  1  0
 46 20  1  0
 29 23  1  0
 37 32  1  0
 34 28  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  2 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  0
  5 57  1  0
  6 58  1  0
  6 59  1  0
  7 60  1  0
  7 61  1  0
  8 62  1  0
  9 63  1  0
 10 64  1  0
 10 65  1  0
 11 66  1  0
 11 67  1  0
 12 68  1  0
 12 69  1  0
 13 70  1  0
 13 71  1  0
 14 72  1  0
 14 73  1  0
 15 74  1  0
 15 75  1  0
 16 76  1  0
 16 77  1  0
 20 78  1  1
 21 79  1  0
 21 80  1  0
 22 81  1  0
 22 82  1  0
 24 83  1  0
 24 84  1  0
 24 85  1  0
 26 86  1  0
 27 87  1  0
 27 88  1  0
 28 89  1  6
 29 90  1  1
 30 91  1  0
 30 92  1  0
 31 93  1  0
 31 94  1  0
 33 95  1  0
 33 96  1  0
 33 97  1  0
 34 98  1  1
 35 99  1  0
 35100  1  0
 36101  1  0
 36102  1  0
 37103  1  1
 38104  1  1
 39105  1  0
 39106  1  0
 39107  1  0
 40108  1  0
 40109  1  0
 41110  1  0
 41111  1  0
 42112  1  0
 42113  1  0
 43114  1  0
 44115  1  0
 44116  1  0
 44117  1  0
 45118  1  0
 45119  1  0
 45120  1  0
 46121  1  0
 46122  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      14.670  -3.850   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.670   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003   5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.338  -3.850   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0      17.338  -5.390   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.005  -3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.673  -3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.006  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.340  -3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.674  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.007  -3.850   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      28.007  -5.390   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      29.341  -3.080   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      30.675  -3.850   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0      30.675  -2.310   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0      30.675  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      32.008  -6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      33.342  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      33.342  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      33.342  -3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      32.008  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      34.676  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      36.009  -3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      36.009  -5.390   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0      36.009  -6.930   0.000  0.00  0.00           H+0
HETATM   34  C   UNK     0      37.343  -6.160   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0      37.504  -4.628   0.000  0.00  0.00           H+0
HETATM   36  C   UNK     0      38.808  -5.684   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      39.713  -6.930   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      38.808  -8.176   0.000  0.00  0.00           C+0
HETATM   39  H   UNK     0      40.329  -8.417   0.000  0.00  0.00           H+0
HETATM   40  C   UNK     0      39.284  -9.641   0.000  0.00  0.00           C+0
HETATM   41  H   UNK     0      37.777  -9.320   0.000  0.00  0.00           H+0
HETATM   42  C   UNK     0      38.253 -10.785   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      40.790  -9.961   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      41.266 -11.425   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      42.772 -11.746   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      43.248 -13.210   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      44.754 -13.530   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      42.218 -14.355   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      37.343  -7.700   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      37.504  -9.232   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      36.009  -8.470   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      34.676  -7.700   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      34.676  -6.160   0.000  0.00  0.00           C+0
HETATM   54  H   UNK     0      34.676  -4.620   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
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                                                            
CONECT   10    2   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   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   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24   29                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   53                                             
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28   22                                                       
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34   53                                             
CONECT   33   32                                                            
CONECT   34   32   35   36   49                                             
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40   49                                             
CONECT   39   38                                                            
CONECT   40   38   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   38   34   50   51                                             
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   26   32   54                                             
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  114    0
END

COMPND    HMDB0062454
HETATM    1  C1  UNL     1      13.469   0.212  -0.940  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.660  -1.106  -0.267  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.530  -2.042  -0.262  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.295  -1.902   0.487  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.393  -0.748   0.448  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.836   0.481   1.137  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.748   1.543   0.928  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.559   1.807  -0.512  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.414   1.610  -1.116  1.00  0.00           C  
HETATM   10  C10 UNL     1       7.166   1.111  -0.489  1.00  0.00           C  
HETATM   11  C11 UNL     1       6.800  -0.176  -1.213  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.544  -0.804  -0.663  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.379   0.119  -0.789  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.100  -0.483  -0.238  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.232  -0.822   1.227  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.543   0.377   2.068  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.517   1.438   2.036  1.00  0.00           C  
HETATM   18  O1  UNL     1       2.820   2.537   2.567  1.00  0.00           O  
HETATM   19  O2  UNL     1       1.257   1.321   1.476  1.00  0.00           O  
HETATM   20  C18 UNL     1       0.371   2.422   1.522  1.00  0.00           C  
HETATM   21  C19 UNL     1      -0.157   2.771   0.178  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.561   2.270  -0.093  1.00  0.00           C  
HETATM   23  C21 UNL     1      -1.731   0.837   0.341  1.00  0.00           C  
HETATM   24  C22 UNL     1      -0.746  -0.051  -0.387  1.00  0.00           C  
HETATM   25  C23 UNL     1      -1.417   0.804   1.799  1.00  0.00           C  
HETATM   26  C24 UNL     1      -1.770  -0.296   2.434  1.00  0.00           C  
HETATM   27  C25 UNL     1      -2.436  -1.454   1.813  1.00  0.00           C  
HETATM   28  C26 UNL     1      -3.128  -1.162   0.506  1.00  0.00           C  
HETATM   29  C27 UNL     1      -3.131   0.337   0.252  1.00  0.00           C  
HETATM   30  C28 UNL     1      -3.902   0.699  -0.963  1.00  0.00           C  
HETATM   31  C29 UNL     1      -5.372   0.360  -0.638  1.00  0.00           C  
HETATM   32  C30 UNL     1      -5.471  -1.110  -0.496  1.00  0.00           C  
HETATM   33  C31 UNL     1      -5.010  -1.851  -1.738  1.00  0.00           C  
HETATM   34  C32 UNL     1      -4.536  -1.574   0.623  1.00  0.00           C  
HETATM   35  C33 UNL     1      -4.808  -3.051   0.604  1.00  0.00           C  
HETATM   36  C34 UNL     1      -6.314  -3.126   0.314  1.00  0.00           C  
HETATM   37  C35 UNL     1      -6.699  -1.667   0.109  1.00  0.00           C  
HETATM   38  C36 UNL     1      -8.025  -1.421  -0.423  1.00  0.00           C  
HETATM   39  C37 UNL     1      -8.306  -1.832  -1.830  1.00  0.00           C  
HETATM   40  C38 UNL     1      -8.570  -0.092  -0.009  1.00  0.00           C  
HETATM   41  C39 UNL     1      -9.949   0.200  -0.541  1.00  0.00           C  
HETATM   42  C40 UNL     1     -10.402   1.569  -0.064  1.00  0.00           C  
HETATM   43  C41 UNL     1     -11.765   1.925  -0.552  1.00  0.00           C  
HETATM   44  C42 UNL     1     -11.794   1.941  -2.056  1.00  0.00           C  
HETATM   45  C43 UNL     1     -12.754   0.962   0.051  1.00  0.00           C  
HETATM   46  C44 UNL     1      -0.785   1.981   2.404  1.00  0.00           C  
HETATM   47  H1  UNL     1      14.062   0.253  -1.897  1.00  0.00           H  
HETATM   48  H2  UNL     1      13.756   1.079  -0.310  1.00  0.00           H  
HETATM   49  H3  UNL     1      12.414   0.320  -1.257  1.00  0.00           H  
HETATM   50  H4  UNL     1      14.035  -0.903   0.798  1.00  0.00           H  
HETATM   51  H5  UNL     1      14.574  -1.578  -0.750  1.00  0.00           H  
HETATM   52  H6  UNL     1      12.955  -3.118  -0.080  1.00  0.00           H  
HETATM   53  H7  UNL     1      12.259  -2.197  -1.388  1.00  0.00           H  
HETATM   54  H8  UNL     1      10.625  -2.850   0.282  1.00  0.00           H  
HETATM   55  H9  UNL     1      11.536  -2.131   1.617  1.00  0.00           H  
HETATM   56  H10 UNL     1      10.234  -0.467  -0.645  1.00  0.00           H  
HETATM   57  H11 UNL     1       9.348  -1.019   0.805  1.00  0.00           H  
HETATM   58  H12 UNL     1      10.847   0.230   2.258  1.00  0.00           H  
HETATM   59  H13 UNL     1      11.808   0.860   0.944  1.00  0.00           H  
HETATM   60  H14 UNL     1       8.861   1.386   1.513  1.00  0.00           H  
HETATM   61  H15 UNL     1      10.226   2.485   1.342  1.00  0.00           H  
HETATM   62  H16 UNL     1      10.391   2.184  -1.133  1.00  0.00           H  
HETATM   63  H17 UNL     1       8.342   1.827  -2.192  1.00  0.00           H  
HETATM   64  H18 UNL     1       6.396   1.910  -0.706  1.00  0.00           H  
HETATM   65  H19 UNL     1       7.203   0.940   0.576  1.00  0.00           H  
HETATM   66  H20 UNL     1       6.730   0.009  -2.308  1.00  0.00           H  
HETATM   67  H21 UNL     1       7.647  -0.877  -1.068  1.00  0.00           H  
HETATM   68  H22 UNL     1       5.348  -1.711  -1.256  1.00  0.00           H  
HETATM   69  H23 UNL     1       5.780  -1.107   0.374  1.00  0.00           H  
HETATM   70  H24 UNL     1       4.560   1.131  -0.355  1.00  0.00           H  
HETATM   71  H25 UNL     1       4.198   0.282  -1.875  1.00  0.00           H  
HETATM   72  H26 UNL     1       2.309   0.241  -0.413  1.00  0.00           H  
HETATM   73  H27 UNL     1       2.910  -1.419  -0.798  1.00  0.00           H  
HETATM   74  H28 UNL     1       4.053  -1.552   1.341  1.00  0.00           H  
HETATM   75  H29 UNL     1       2.308  -1.338   1.526  1.00  0.00           H  
HETATM   76  H30 UNL     1       4.505   0.845   1.834  1.00  0.00           H  
HETATM   77  H31 UNL     1       3.595   0.041   3.146  1.00  0.00           H  
HETATM   78  H32 UNL     1       0.896   3.294   2.016  1.00  0.00           H  
HETATM   79  H33 UNL     1       0.516   2.559  -0.651  1.00  0.00           H  
HETATM   80  H34 UNL     1      -0.266   3.903   0.172  1.00  0.00           H  
HETATM   81  H35 UNL     1      -1.685   2.288  -1.206  1.00  0.00           H  
HETATM   82  H36 UNL     1      -2.335   2.919   0.327  1.00  0.00           H  
HETATM   83  H37 UNL     1      -0.259  -0.758   0.313  1.00  0.00           H  
HETATM   84  H38 UNL     1      -1.218  -0.578  -1.249  1.00  0.00           H  
HETATM   85  H39 UNL     1       0.015   0.627  -0.856  1.00  0.00           H  
HETATM   86  H40 UNL     1      -1.557  -0.357   3.493  1.00  0.00           H  
HETATM   87  H41 UNL     1      -1.653  -2.246   1.691  1.00  0.00           H  
HETATM   88  H42 UNL     1      -3.147  -1.899   2.567  1.00  0.00           H  
HETATM   89  H43 UNL     1      -2.552  -1.695  -0.280  1.00  0.00           H  
HETATM   90  H44 UNL     1      -3.702   0.761   1.134  1.00  0.00           H  
HETATM   91  H45 UNL     1      -3.563   0.126  -1.846  1.00  0.00           H  
HETATM   92  H46 UNL     1      -3.773   1.764  -1.180  1.00  0.00           H  
HETATM   93  H47 UNL     1      -5.619   0.845   0.324  1.00  0.00           H  
HETATM   94  H48 UNL     1      -5.945   0.767  -1.503  1.00  0.00           H  
HETATM   95  H49 UNL     1      -4.971  -1.147  -2.623  1.00  0.00           H  
HETATM   96  H50 UNL     1      -3.970  -2.220  -1.635  1.00  0.00           H  
HETATM   97  H51 UNL     1      -5.624  -2.742  -1.974  1.00  0.00           H  
HETATM   98  H52 UNL     1      -4.934  -1.176   1.599  1.00  0.00           H  
HETATM   99  H53 UNL     1      -4.608  -3.537   1.583  1.00  0.00           H  
HETATM  100  H54 UNL     1      -4.236  -3.595  -0.156  1.00  0.00           H  
HETATM  101  H55 UNL     1      -6.846  -3.509   1.221  1.00  0.00           H  
HETATM  102  H56 UNL     1      -6.567  -3.781  -0.512  1.00  0.00           H  
HETATM  103  H57 UNL     1      -6.701  -1.267   1.180  1.00  0.00           H  
HETATM  104  H58 UNL     1      -8.695  -2.167   0.164  1.00  0.00           H  
HETATM  105  H59 UNL     1      -7.757  -1.250  -2.589  1.00  0.00           H  
HETATM  106  H60 UNL     1      -9.408  -1.755  -1.986  1.00  0.00           H  
HETATM  107  H61 UNL     1      -8.098  -2.934  -1.894  1.00  0.00           H  
HETATM  108  H62 UNL     1      -8.666  -0.010   1.116  1.00  0.00           H  
HETATM  109  H63 UNL     1      -7.933   0.762  -0.286  1.00  0.00           H  
HETATM  110  H64 UNL     1      -9.962   0.243  -1.652  1.00  0.00           H  
HETATM  111  H65 UNL     1     -10.706  -0.537  -0.247  1.00  0.00           H  
HETATM  112  H66 UNL     1     -10.413   1.542   1.056  1.00  0.00           H  
HETATM  113  H67 UNL     1      -9.638   2.352  -0.324  1.00  0.00           H  
HETATM  114  H68 UNL     1     -12.003   2.939  -0.135  1.00  0.00           H  
HETATM  115  H69 UNL     1     -12.656   2.569  -2.355  1.00  0.00           H  
HETATM  116  H70 UNL     1     -10.869   2.456  -2.399  1.00  0.00           H  
HETATM  117  H71 UNL     1     -11.858   0.905  -2.440  1.00  0.00           H  
HETATM  118  H72 UNL     1     -12.408   0.661   1.078  1.00  0.00           H  
HETATM  119  H73 UNL     1     -12.862   0.083  -0.596  1.00  0.00           H  
HETATM  120  H74 UNL     1     -13.710   1.509   0.208  1.00  0.00           H  
HETATM  121  H75 UNL     1      -1.502   2.848   2.475  1.00  0.00           H  
HETATM  122  H76 UNL     1      -0.457   1.816   3.451  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3   50   51
CONECT    3    4   52   53
CONECT    4    5   54   55
CONECT    5    6   56   57
CONECT    6    7   58   59
CONECT    7    8   60   61
CONECT    8    9    9   62
CONECT    9   10   63
CONECT   10   11   64   65
CONECT   11   12   66   67
CONECT   12   13   68   69
CONECT   13   14   70   71
CONECT   14   15   72   73
CONECT   15   16   74   75
CONECT   16   17   76   77
CONECT   17   18   18   19
CONECT   19   20
CONECT   20   21   46   78
CONECT   21   22   79   80
CONECT   22   23   81   82
CONECT   23   24   25   29
CONECT   24   83   84   85
CONECT   25   26   26   46
CONECT   26   27   86
CONECT   27   28   87   88
CONECT   28   29   34   89
CONECT   29   30   90
CONECT   30   31   91   92
CONECT   31   32   93   94
CONECT   32   33   34   37
CONECT   33   95   96   97
CONECT   34   35   98
CONECT   35   36   99  100
CONECT   36   37  101  102
CONECT   37   38  103
CONECT   38   39   40  104
CONECT   39  105  106  107
CONECT   40   41  108  109
CONECT   41   42  110  111
CONECT   42   43  112  113
CONECT   43   44   45  114
CONECT   44  115  116  117
CONECT   45  118  119  120
CONECT   46  121  122
END

HMDB0062454
     RDKit          3D
cholest-5-en-3b-yl (9Z-heptadecenoate)
122125  0  0  0  0  0  0  0  0999 V2000
   13.4687    0.2122   -0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6597   -1.1065   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5298   -2.0423   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2949   -1.9017    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3926   -0.7476    0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8355    0.4815    1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7484    1.5431    0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5592    1.8066   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4143    1.6096   -1.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1663    1.1107   -0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7999   -0.1762   -1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5444   -0.8040   -0.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3785    0.1186   -0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001   -0.4828   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2321   -0.8222    1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5435    0.3770    2.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5170    1.4378    2.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8199    2.5366    2.5669 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2567    1.3211    1.4760 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    2.4215    1.5218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1574    2.7707    0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5610    2.2698   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315    0.8375    0.3409 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7458   -0.0514   -0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4171    0.8040    1.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7704   -0.2960    2.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4355   -1.4537    1.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1280   -1.1621    0.5062 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1309    0.3369    0.2516 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9019    0.6994   -0.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3720    0.3601   -0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4711   -1.1097   -0.4960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0101   -1.8508   -1.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5363   -1.5738    0.6231 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8084   -3.0511    0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3140   -3.1264    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6993   -1.6673    0.1088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0250   -1.4209   -0.4234 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3057   -1.8318   -1.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5702   -0.0918   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9485    0.2003   -0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4025    1.5694   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7655    1.9253   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7936    1.9407   -2.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7541    0.9623    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7850    1.9810    2.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0618    0.2532   -1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7565    1.0788   -0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4143    0.3199   -1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0347   -0.9029    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5743   -1.5780   -0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9554   -3.1184   -0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2589   -2.1966   -1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6248   -2.8495    0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5365   -2.1313    1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2344   -0.4668   -0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3480   -1.0193    0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8466    0.2297    2.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8081    0.8599    0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8607    1.3858    1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2262    2.4852    1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3913    2.1840   -1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3418    1.8270   -2.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3959    1.9101   -0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2034    0.9400    0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7302    0.0088   -2.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6465   -0.8771   -1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3485   -1.7111   -1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7803   -1.1074    0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5598    1.1308   -0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1978    0.2822   -1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085    0.2412   -0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9101   -1.4185   -0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0533   -1.5518    1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3075   -1.3375    1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5050    0.8446    1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5955    0.0414    3.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8963    3.2942    2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5158    2.5593   -0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664    3.9025    0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6854    2.2881   -1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    2.9193    0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2590   -0.7578    0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2183   -0.5777   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0149    0.6274   -0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5572   -0.3571    3.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6534   -2.2461    1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1472   -1.8994    2.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5522   -1.6946   -0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7021    0.7614    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5633    0.1262   -1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7728    1.7640   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6185    0.8448    0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9451    0.7665   -1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9708   -1.1467   -2.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9695   -2.2200   -1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6236   -2.7422   -1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9345   -1.1758    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6085   -3.5369    1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2358   -3.5948   -0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8460   -3.5087    1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5671   -3.7813   -0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7011   -1.2671    1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6953   -2.1674    0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7574   -1.2497   -2.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4085   -1.7552   -1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0981   -2.9342   -1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6660   -0.0103    1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9328    0.7623   -0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9624    0.2434   -1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7059   -0.5369   -0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4132    1.5423    1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6381    2.3522   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0032    2.9386   -0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6558    2.5689   -2.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8695    2.4558   -2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8583    0.9055   -2.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4079    0.6615    1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8621    0.0833   -0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7096    1.5086    0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5016    2.8481    2.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4569    1.8161    3.4513 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  2  0
  9 10  1  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  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 25 46  1  0
 46 20  1  0
 29 23  1  0
 37 32  1  0
 34 28  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  2 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  0
  5 57  1  0
  6 58  1  0
  6 59  1  0
  7 60  1  0
  7 61  1  0
  8 62  1  0
  9 63  1  0
 10 64  1  0
 10 65  1  0
 11 66  1  0
 11 67  1  0
 12 68  1  0
 12 69  1  0
 13 70  1  0
 13 71  1  0
 14 72  1  0
 14 73  1  0
 15 74  1  0
 15 75  1  0
 16 76  1  0
 16 77  1  0
 20 78  1  1
 21 79  1  0
 21 80  1  0
 22 81  1  0
 22 82  1  0
 24 83  1  0
 24 84  1  0
 24 85  1  0
 26 86  1  0
 27 87  1  0
 27 88  1  0
 28 89  1  6
 29 90  1  1
 30 91  1  0
 30 92  1  0
 31 93  1  0
 31 94  1  0
 33 95  1  0
 33 96  1  0
 33 97  1  0
 34 98  1  1
 35 99  1  0
 35100  1  0
 36101  1  0
 36102  1  0
 37103  1  1
 38104  1  1
 39105  1  0
 39106  1  0
 39107  1  0
 40108  1  0
 40109  1  0
 41110  1  0
 41111  1  0
 42112  1  0
 42113  1  0
 43114  1  0
 44115  1  0
 44116  1  0
 44117  1  0
 45118  1  0
 45119  1  0
 45120  1  0
 46121  1  0
 46122  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
CE(17:1(9Z))	ChEBI
Cholesteryl (9Z)-heptadecenoic acid	Generator
17:1 Cholesteryl ester	ChEBI, HMDB
CE(17:1)	ChEBI, HMDB
Cholest-5-en-3b-yl (9Z-heptadecenoic acid)	Generator

Chemical Formula

C₄₄H₇₆O₂

Average Molecular Weight

637.09

Monoisotopic Molecular Weight

636.584531687

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 (9Z)-heptadec-9-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 (9Z)-heptadec-9-enoate

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCC)=C(/[H])CCCCCCCC(=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/C44H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-42(45)46-37-29-31-43(5)36(33-37)25-26-38-40-28-27-39(35(4)23-21-22-34(2)3)44(40,6)32-30-41(38)43/h13-14,25,34-35,37-41H,7-12,15-24,26-33H2,1-6H3/b14-13-/t35-,37+,38+,39-,40+,41+,43+,44-/m1/s1

InChI Key

RLMIGWIAENJHMP-RJRTUNKTSA-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

cholesterol ester (CHEBI:84329 )
Steryl esters (LMST01020023 )

Ontology

Not Available

Exogenous (HMDB: HMDB0062454)

Process

Not Available

Role

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	6.2e-06 g/l	ALOGPS
LogP	10.54	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	10.54	ALOGPS
logP	14.12	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	21	ChemAxon
Refractivity	199.93 m³·mol⁻¹	ChemAxon
Polarizability	84.5 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]-	305.556	30932474
DeepCCS	[M+Na]+	279.324	30932474
AllCCS	[M+H]+	258.8	32859911
AllCCS	[M+H-H2O]+	258.5	32859911
AllCCS	[M+NH4]+	259.1	32859911
AllCCS	[M+Na]+	259.2	32859911
AllCCS	[M-H]-	212.3	32859911
AllCCS	[M+Na-2H]-	218.4	32859911
AllCCS	[M+HCOO]-	225.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
cholest-5-en-3b-yl (9Z-heptadecenoate)	[H]\C(CCCCCCC)=C(/[H])CCCCCCCC(=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]	4287.9	Standard polar	33892256
cholest-5-en-3b-yl (9Z-heptadecenoate)	[H]\C(CCCCCCC)=C(/[H])CCCCCCCC(=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]	4801.1	Standard non polar	33892256
cholest-5-en-3b-yl (9Z-heptadecenoate)	[H]\C(CCCCCCC)=C(/[H])CCCCCCCC(=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]	4679.9	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-3b-yl (9Z-heptadecenoate) GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fkc-6659056000-9c9d3698c5ffc5f5a5c9	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-3b-yl (9Z-heptadecenoate) 10V, Positive-QTOF	splash10-000i-1165139000-d5887103f81c8183ab2e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3b-yl (9Z-heptadecenoate) 20V, Positive-QTOF	splash10-06dr-5469040000-5e28f74b95b7cb6ba9c8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3b-yl (9Z-heptadecenoate) 40V, Positive-QTOF	splash10-0a4i-6479040000-299e7ee65b35c3b2265d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3b-yl (9Z-heptadecenoate) 10V, Negative-QTOF	splash10-000i-0024009000-be5a4cd89c9ae5abbf98	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3b-yl (9Z-heptadecenoate) 20V, Negative-QTOF	splash10-000i-0049003000-a467a260db980b1a5da6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3b-yl (9Z-heptadecenoate) 40V, Negative-QTOF	splash10-014u-2029000000-8aac9e09c7cc36306ad2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3b-yl (9Z-heptadecenoate) 10V, Positive-QTOF	splash10-014r-4019015000-00fa385f5f16f09a0633	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3b-yl (9Z-heptadecenoate) 20V, Positive-QTOF	splash10-052o-9310001000-9c71985b71a1f512a2f0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3b-yl (9Z-heptadecenoate) 40V, Positive-QTOF	splash10-0a4l-9320000000-8e51f0821c7b6c38354d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3b-yl (9Z-heptadecenoate) 10V, Negative-QTOF	splash10-000i-0010009000-a7cc0f36b3e7214d75cf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3b-yl (9Z-heptadecenoate) 20V, Negative-QTOF	splash10-000i-0014009000-a14916448914b132c9f7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3b-yl (9Z-heptadecenoate) 40V, Negative-QTOF	splash10-001r-2246249000-63fadc37d6fa02af9684	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24779603

PDB ID

Not Available

ChEBI ID

84329

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 (9Z-heptadecenoate) (HMDB0062454)

MOL for HMDB0062454 (cholest-5-en-3b-yl (9Z-heptadecenoate))

3D MOL for HMDB0062454 (cholest-5-en-3b-yl (9Z-heptadecenoate))

3D SDF for HMDB0062454 (cholest-5-en-3b-yl (9Z-heptadecenoate))

3D-SDF for HMDB0062454 (cholest-5-en-3b-yl (9Z-heptadecenoate))

PDB for HMDB0062454 (cholest-5-en-3b-yl (9Z-heptadecenoate))

3D PDB for HMDB0062454 (cholest-5-en-3b-yl (9Z-heptadecenoate))

SMILES for HMDB0062454 (cholest-5-en-3b-yl (9Z-heptadecenoate))

INCHI for HMDB0062454 (cholest-5-en-3b-yl (9Z-heptadecenoate))

Structure for HMDB0062454 (cholest-5-en-3b-yl (9Z-heptadecenoate))

3D Structure for HMDB0062454 (cholest-5-en-3b-yl (9Z-heptadecenoate))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra